Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6804. 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 21-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\ endo_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 1.16337 -0.42079 0. C 0.07566 -0.65208 0.77253 C -0.86276 0.41443 1.11195 C -0.58998 1.74826 0.58374 C 0.58299 1.92367 -0.26711 C 1.426 0.89928 -0.53569 H 1.86759 -1.21589 -0.24545 H -0.13709 -1.64409 1.16986 H 0.75675 2.92188 -0.66995 H 2.30897 1.02967 -1.15756 C -1.4822 2.77138 0.7564 H -2.23928 2.79122 1.53273 H -1.41127 3.69924 0.20187 C -2.03087 0.12871 1.77725 H -2.59765 0.87855 2.31668 H -2.26229 -0.87787 2.10204 S -3.41763 0.47028 -0.05823 O -3.11917 1.88213 -0.2178 O -3.16927 -0.63214 -0.9278 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 1.163366 -0.420792 0.000000 2 6 0 0.075658 -0.652078 0.772526 3 6 0 -0.862763 0.414430 1.111946 4 6 0 -0.589977 1.748256 0.583741 5 6 0 0.582985 1.923670 -0.267106 6 6 0 1.426002 0.899279 -0.535690 7 1 0 1.867587 -1.215887 -0.245445 8 1 0 -0.137094 -1.644091 1.169861 9 1 0 0.756751 2.921884 -0.669950 10 1 0 2.308966 1.029673 -1.157556 11 6 0 -1.482202 2.771384 0.756397 12 1 0 -2.239281 2.791222 1.532725 13 1 0 -1.411270 3.699244 0.201870 14 6 0 -2.030870 0.128715 1.777247 15 1 0 -2.597647 0.878552 2.316681 16 1 0 -2.262286 -0.877869 2.102041 17 16 0 -3.417629 0.470278 -0.058233 18 8 0 -3.119172 1.882129 -0.217802 19 8 0 -3.169268 -0.632143 -0.927798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849515 2.498062 1.460310 0.000000 5 C 2.429957 2.823596 2.503952 1.459641 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 1.090113 2.136622 3.457637 3.938694 3.392269 8 H 2.134533 1.089600 2.183451 3.472270 3.913094 9 H 3.433315 3.913800 3.476392 2.182389 1.090371 10 H 2.180868 3.397229 3.948294 3.457217 2.138023 11 C 4.214398 3.761287 2.462794 1.368454 2.455845 12 H 4.923849 4.218194 2.778668 2.169920 3.457922 13 H 4.862530 4.633639 3.452405 2.150977 2.711025 14 C 3.696445 2.461008 1.374312 2.474579 3.772729 15 H 4.604403 3.445838 2.162549 2.791094 4.229024 16 H 4.045070 2.698995 2.146856 3.463868 4.642957 17 S 4.667217 3.762034 2.810654 3.168750 4.261559 18 O 4.867342 4.196414 3.002291 2.656543 3.702718 19 O 4.435899 3.663474 3.252051 3.821491 4.587820 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438154 2.491023 0.000000 9 H 2.134679 4.305265 5.003198 0.000000 10 H 1.087817 2.463595 4.306866 2.495515 0.000000 11 C 3.692143 5.303122 4.634295 2.658952 4.590177 12 H 4.614335 6.007094 4.921673 3.720895 5.570208 13 H 4.053876 5.925328 5.577792 2.462656 4.776485 14 C 4.230060 4.593169 2.664235 4.643425 5.315917 15 H 4.932160 5.557830 3.705839 4.934284 6.013985 16 H 4.870251 4.762436 2.443869 5.588975 5.929590 17 S 4.885977 5.550830 4.091538 4.879551 5.857928 18 O 4.661079 5.870795 4.822098 4.038355 5.574451 19 O 4.859579 5.116275 3.823387 5.302001 5.729352 11 12 13 14 15 11 C 0.000000 12 H 1.084549 0.000000 13 H 1.083262 1.811431 0.000000 14 C 2.885632 2.681822 3.951505 0.000000 15 H 2.694720 2.097932 3.719707 1.083735 0.000000 16 H 3.966905 3.713069 5.028403 1.082708 1.800986 17 S 3.115219 3.050645 3.810427 2.325673 2.545442 18 O 2.102263 2.159862 2.528826 2.870380 2.775385 19 O 4.155322 4.317230 4.809118 3.031851 3.624306 16 17 18 19 16 H 0.000000 17 S 2.796266 0.000000 18 O 3.705876 1.451848 0.000000 19 O 3.172211 1.425889 2.613076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575737 0.8108704 0.6889853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0719412148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825509518E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-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=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856490 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.852584 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529708 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826682 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826396 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808461 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645434 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621929 Mulliken charges: 1 1 C -0.058260 2 C -0.243053 3 C 0.191613 4 C -0.142078 5 C -0.079198 6 C -0.209110 7 H 0.142541 8 H 0.161786 9 H 0.143510 10 H 0.153605 11 C -0.101256 12 H 0.151095 13 H 0.147416 14 C -0.529708 15 H 0.173318 16 H 0.173604 17 S 1.191539 18 O -0.645434 19 O -0.621929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081267 3 C 0.191613 4 C -0.142078 5 C 0.064312 6 C -0.055505 11 C 0.197255 14 C -0.182787 17 S 1.191539 18 O -0.645434 19 O -0.621929 APT charges: 1 1 C -0.058260 2 C -0.243053 3 C 0.191613 4 C -0.142078 5 C -0.079198 6 C -0.209110 7 H 0.142541 8 H 0.161786 9 H 0.143510 10 H 0.153605 11 C -0.101256 12 H 0.151095 13 H 0.147416 14 C -0.529708 15 H 0.173318 16 H 0.173604 17 S 1.191539 18 O -0.645434 19 O -0.621929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081267 3 C 0.191613 4 C -0.142078 5 C 0.064312 6 C -0.055505 11 C 0.197255 14 C -0.182787 17 S 1.191539 18 O -0.645434 19 O -0.621929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719412148D+02 E-N=-6.107237815910D+02 KE=-3.438876441029D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.505 -5.257 124.265 -19.006 1.583 50.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006025 0.000008804 -0.000009688 2 6 -0.000011518 0.000002704 0.000006333 3 6 0.000027250 0.000006645 -0.000033698 4 6 0.000052482 -0.000045030 0.000015925 5 6 -0.000014044 0.000005946 0.000013292 6 6 0.000004528 -0.000014506 0.000001730 7 1 0.000000395 0.000000197 0.000000375 8 1 0.000002160 0.000001140 0.000003768 9 1 0.000000213 -0.000000099 0.000000830 10 1 -0.000000632 -0.000000417 -0.000000550 11 6 -0.000076146 0.000019636 -0.000019348 12 1 0.000006067 0.000000129 0.000010804 13 1 0.000014876 0.000004998 -0.000011209 14 6 -0.000034072 0.000012865 -0.000003371 15 1 0.000007007 -0.000001926 0.000004904 16 1 -0.000000240 -0.000000512 -0.000006801 17 16 -0.000002716 -0.000056080 0.000010931 18 8 0.000017637 0.000056116 0.000015898 19 8 0.000000729 -0.000000611 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076146 RMS 0.000020323 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 0.2659 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 2.556785 -1.162588 -0.211521 2 6 0 1.470242 -1.393650 0.560400 3 6 0 0.531217 -0.326278 0.904042 4 6 0 0.805611 1.011679 0.374849 5 6 0 1.979568 1.183424 -0.479110 6 6 0 2.820113 0.158942 -0.747997 7 1 0 3.261284 -1.957055 -0.457979 8 1 0 1.256798 -2.385640 0.957635 9 1 0 2.153289 2.181557 -0.882341 10 1 0 3.702781 0.287233 -1.370847 11 6 0 -0.071351 2.039776 0.556881 12 1 0 -0.847956 2.050588 1.313828 13 1 0 0.005832 2.972339 0.011678 14 6 0 -0.625433 -0.611425 1.579783 15 1 0 -1.205402 0.140210 2.102396 16 1 0 -0.860271 -1.617217 1.903841 17 16 0 -2.028352 -0.270955 -0.276301 18 8 0 -1.741125 1.136424 -0.436763 19 8 0 -1.777194 -1.375292 -1.140000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459029 1.462581 0.000000 4 C 2.852696 2.502353 1.464741 0.000000 5 C 2.430751 2.825120 2.507993 1.461820 0.000000 6 C 1.450375 2.438154 2.864213 2.458895 1.352176 7 H 1.090064 2.135966 3.459451 3.941740 3.392028 8 H 2.133718 1.089679 2.184105 3.476347 3.914697 9 H 3.434546 3.915374 3.480160 2.182975 1.090433 10 H 2.181587 3.396956 3.950991 3.459172 2.137245 11 C 4.213392 3.763633 2.466134 1.363518 2.452119 12 H 4.923764 4.219535 2.778405 2.166864 3.458539 13 H 4.863619 4.637613 3.457342 2.148424 2.708638 14 C 3.693110 2.458226 1.369589 2.476735 3.774460 15 H 4.604948 3.448123 2.160905 2.790708 4.230425 16 H 4.044467 2.699279 2.145312 3.467575 4.646152 17 S 4.671475 3.768378 2.819160 3.178127 4.268462 18 O 4.879367 4.208146 3.016752 2.675844 3.721231 19 O 4.437419 3.665725 3.256885 3.829267 4.593154 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.439191 2.491107 0.000000 9 H 2.133933 4.305327 5.004847 0.000000 10 H 1.087889 2.462738 4.306845 2.495601 0.000000 11 C 3.687927 5.301986 4.637768 2.653392 4.586024 12 H 4.613478 6.007192 4.923107 3.721261 5.570108 13 H 4.051232 5.925999 5.582803 2.456864 4.773740 14 C 4.228926 4.590181 2.660395 4.645869 5.314813 15 H 4.932531 5.559256 3.708480 4.935236 6.014590 16 H 4.871572 4.762447 2.442900 5.592409 5.930595 17 S 4.890288 5.554834 4.097157 4.885511 5.861355 18 O 4.675172 5.881680 4.830821 4.056760 5.588359 19 O 4.862384 5.117603 3.824394 5.307189 5.731266 11 12 13 14 15 11 C 0.000000 12 H 1.084528 0.000000 13 H 1.082995 1.809467 0.000000 14 C 2.895202 2.684504 3.962424 0.000000 15 H 2.698710 2.097416 3.722787 1.083717 0.000000 16 H 3.976216 3.714978 5.039289 1.082488 1.801968 17 S 3.140624 3.051460 3.839244 2.351414 2.550393 18 O 2.142782 2.167491 2.573625 2.892439 2.779707 19 O 4.177558 4.315254 4.838124 3.050781 3.624476 16 17 18 19 16 H 0.000000 17 S 2.816000 0.000000 18 O 3.719795 1.445325 0.000000 19 O 3.188142 1.424295 2.608556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487892 0.8074902 0.6868662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7062810405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 2.634254 -1.399438 -0.399169 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553116597342E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-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=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055220 -0.000006000 -0.000120142 2 6 -0.000072509 -0.000030165 0.000020744 3 6 0.000378074 0.000125554 0.000049093 4 6 0.000514536 -0.000053188 0.000187745 5 6 0.000101285 0.000096660 0.000058683 6 6 0.000070415 -0.000159380 -0.000077920 7 1 -0.000004120 -0.000004773 -0.000012468 8 1 0.000000166 -0.000006932 -0.000006693 9 1 0.000020199 -0.000000811 -0.000009775 10 1 -0.000004994 -0.000016762 -0.000019001 11 6 0.000809868 0.000865350 0.000960082 12 1 0.000153396 0.000060121 -0.000099059 13 1 0.000224671 0.000098138 0.000203292 14 6 0.000589223 0.000099659 0.001218453 15 1 0.000079165 -0.000055537 0.000000617 16 1 0.000089264 0.000011759 0.000129213 17 16 -0.001148427 -0.000624141 -0.001532728 18 8 -0.001649810 -0.000030448 -0.000828613 19 8 -0.000205622 -0.000369103 -0.000121522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649810 RMS 0.000469231 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 = 0.000002771 at pt 18 Maximum DWI gradient std dev = 0.071775000 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 2.556431 -1.163849 -0.212235 2 6 0 1.470909 -1.394410 0.559679 3 6 0 0.532280 -0.325941 0.907202 4 6 0 0.808338 1.015213 0.377567 5 6 0 1.982692 1.183781 -0.479153 6 6 0 2.820553 0.158654 -0.749181 7 1 0 3.260594 -1.958155 -0.459966 8 1 0 1.256601 -2.386423 0.956555 9 1 0 2.156710 2.181728 -0.882835 10 1 0 3.702464 0.284983 -1.373616 11 6 0 -0.055554 2.048256 0.568392 12 1 0 -0.847941 2.052274 1.308191 13 1 0 0.030904 2.986245 0.034353 14 6 0 -0.614139 -0.610136 1.593662 15 1 0 -1.204707 0.142777 2.101659 16 1 0 -0.850464 -1.614942 1.918977 17 16 0 -2.033522 -0.272242 -0.283586 18 8 0 -1.757303 1.132608 -0.444008 19 8 0 -1.779139 -1.378708 -1.141239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351802 0.000000 3 C 2.460166 1.464044 0.000000 4 C 2.855172 2.505683 1.468133 0.000000 5 C 2.431417 2.826334 2.510963 1.463383 0.000000 6 C 1.451580 2.438577 2.866117 2.460134 1.351227 7 H 1.090017 2.135522 3.460775 3.944101 3.391926 8 H 2.133147 1.089738 2.184643 3.479554 3.915970 9 H 3.435457 3.916623 3.483017 2.183455 1.090477 10 H 2.182043 3.396738 3.952901 3.460613 2.136708 11 C 4.213012 3.765916 2.469242 1.360111 2.449309 12 H 4.923910 4.221015 2.778796 2.164444 3.458520 13 H 4.864399 4.641090 3.461765 2.146431 2.705926 14 C 3.690580 2.455938 1.366115 2.478727 3.776007 15 H 4.605165 3.449576 2.159525 2.790339 4.231287 16 H 4.043821 2.699093 2.144107 3.470632 4.648726 17 S 4.676294 3.775103 2.829170 3.189174 4.276473 18 O 4.892416 4.220730 3.032379 2.696531 3.740510 19 O 4.439187 3.668267 3.262987 3.838315 4.599573 6 7 8 9 10 6 C 0.000000 7 H 2.181320 0.000000 8 H 3.439898 2.491171 0.000000 9 H 2.133397 4.305346 5.006152 0.000000 10 H 1.087955 2.462046 4.306780 2.495569 0.000000 11 C 3.684914 5.301480 4.640992 2.649149 4.582928 12 H 4.612637 6.007493 4.924914 3.720925 5.569703 13 H 4.048622 5.926410 5.587338 2.451027 4.770697 14 C 4.228127 4.587820 2.657211 4.648133 5.314041 15 H 4.932571 5.560104 3.710277 4.935955 6.014822 16 H 4.872481 4.762139 2.441550 5.595351 5.931276 17 S 4.895355 5.558874 4.102758 4.892761 5.865169 18 O 4.690254 5.893416 4.840328 4.075870 5.602829 19 O 4.865630 5.118475 3.825172 5.313603 5.733222 11 12 13 14 15 11 C 0.000000 12 H 1.084064 0.000000 13 H 1.082818 1.807577 0.000000 14 C 2.903488 2.687858 3.972591 0.000000 15 H 2.702278 2.098344 3.726365 1.083379 0.000000 16 H 3.984342 3.717733 5.049707 1.082273 1.802343 17 S 3.165902 3.056588 3.870488 2.377579 2.559017 18 O 2.181585 2.177826 2.619634 2.914803 2.786673 19 O 4.199722 4.317230 4.869403 3.070441 3.627847 16 17 18 19 16 H 0.000000 17 S 2.837914 0.000000 18 O 3.735650 1.440706 0.000000 19 O 3.206737 1.422865 2.606399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396426 0.8038481 0.6845313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3119061003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000396 0.000185 0.000269 Rot= 1.000000 -0.000030 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584613507095E-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 0.000009433 -0.000095684 -0.000142259 2 6 0.000001344 -0.000061302 -0.000033197 3 6 0.000345816 0.000140180 0.000271539 4 6 0.000532356 0.000215716 0.000314540 5 6 0.000308178 0.000087228 0.000050497 6 6 0.000084050 -0.000130814 -0.000137895 7 1 -0.000009030 -0.000011049 -0.000022900 8 1 -0.000003535 -0.000008930 -0.000014179 9 1 0.000036188 0.000000357 -0.000007441 10 1 -0.000005685 -0.000024857 -0.000028656 11 6 0.001661217 0.001150851 0.001441115 12 1 0.000111013 0.000058974 -0.000097549 13 1 0.000287260 0.000115195 0.000296916 14 6 0.001191071 0.000185093 0.001774046 15 1 0.000062293 -0.000021787 0.000004450 16 1 0.000125206 0.000024960 0.000190663 17 16 -0.001765713 -0.000641892 -0.002434851 18 8 -0.002642962 -0.000393289 -0.001221834 19 8 -0.000328500 -0.000588950 -0.000203006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642962 RMS 0.000730810 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 = 0.000001796 at pt 18 Maximum DWI gradient std dev = 0.040460022 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 2.556090 -1.165096 -0.213120 2 6 0 1.471551 -1.395012 0.559020 3 6 0 0.533706 -0.325345 0.910348 4 6 0 0.811400 1.018556 0.380341 5 6 0 1.985964 1.184152 -0.478976 6 6 0 2.821098 0.158216 -0.750385 7 1 0 3.259621 -1.959446 -0.462296 8 1 0 1.256205 -2.387093 0.955307 9 1 0 2.160386 2.181887 -0.883104 10 1 0 3.702141 0.282651 -1.376529 11 6 0 -0.040224 2.056399 0.579875 12 1 0 -0.846839 2.054520 1.303621 13 1 0 0.056162 2.999921 0.057786 14 6 0 -0.602968 -0.608474 1.607481 15 1 0 -1.203131 0.145465 2.101910 16 1 0 -0.839826 -1.612182 1.935140 17 16 0 -2.038855 -0.273681 -0.291021 18 8 0 -1.773527 1.129201 -0.451126 19 8 0 -1.781151 -1.382386 -1.142551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351031 0.000000 3 C 2.461178 1.465323 0.000000 4 C 2.857354 2.508592 1.471085 0.000000 5 C 2.432014 2.827392 2.513535 1.464735 0.000000 6 C 1.452597 2.438921 2.867757 2.461221 1.350429 7 H 1.089972 2.135150 3.461943 3.946178 3.391857 8 H 2.132650 1.089790 2.185139 3.482367 3.917079 9 H 3.436242 3.917706 3.485509 2.183895 1.090512 10 H 2.182413 3.396532 3.954547 3.461868 2.136251 11 C 4.212804 3.768041 2.472107 1.357276 2.446920 12 H 4.924059 4.222396 2.779267 2.162274 3.458318 13 H 4.865223 4.644351 3.465878 2.144816 2.703565 14 C 3.688368 2.453883 1.363152 2.480632 3.777483 15 H 4.605288 3.450725 2.158260 2.790058 4.232041 16 H 4.043160 2.698765 2.143067 3.473431 4.651078 17 S 4.681261 3.781918 2.839723 3.200712 4.284830 18 O 4.905713 4.233506 3.048383 2.717614 3.759995 19 O 4.441026 3.670909 3.269601 3.847732 4.606365 6 7 8 9 10 6 C 0.000000 7 H 2.181695 0.000000 8 H 3.440476 2.491216 0.000000 9 H 2.132933 4.305351 5.007283 0.000000 10 H 1.088015 2.461432 4.306692 2.495511 0.000000 11 C 3.682371 5.301143 4.643953 2.645513 4.580283 12 H 4.611797 6.007779 4.926667 3.720402 5.569196 13 H 4.046394 5.926885 5.591563 2.445856 4.768016 14 C 4.227479 4.585706 2.654307 4.650296 5.313415 15 H 4.932562 5.560752 3.711723 4.936656 6.014985 16 H 4.873265 4.761697 2.440063 5.598100 5.931863 17 S 4.900683 5.562822 4.108195 4.900408 5.869145 18 O 4.705629 5.905290 4.849913 4.095170 5.617469 19 O 4.869081 5.119094 3.825699 5.320439 5.735293 11 12 13 14 15 11 C 0.000000 12 H 1.083716 0.000000 13 H 1.082636 1.805907 0.000000 14 C 2.911048 2.691345 3.982025 0.000000 15 H 2.705663 2.099690 3.729904 1.083088 0.000000 16 H 3.991816 3.720694 5.059520 1.082078 1.802534 17 S 3.190966 3.063381 3.902209 2.403783 2.569093 18 O 2.219684 2.189543 2.665773 2.937275 2.794831 19 O 4.221709 4.320766 4.901137 3.090264 3.632487 16 17 18 19 16 H 0.000000 17 S 2.860952 0.000000 18 O 3.752498 1.436702 0.000000 19 O 3.226620 1.421527 2.605033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305167 0.8001221 0.6821384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9120019256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.627083859212E-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=2.95D-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=1.78D-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 -0.000008647 -0.000141089 -0.000188356 2 6 0.000033218 -0.000056941 -0.000050273 3 6 0.000400310 0.000183425 0.000372122 4 6 0.000631884 0.000320364 0.000414627 5 6 0.000443676 0.000090576 0.000094460 6 6 0.000110311 -0.000149463 -0.000177209 7 1 -0.000014751 -0.000016831 -0.000032565 8 1 -0.000005922 -0.000007810 -0.000017002 9 1 0.000049333 0.000001064 -0.000001917 10 1 -0.000006877 -0.000031071 -0.000037420 11 6 0.002027046 0.001285339 0.001701136 12 1 0.000110537 0.000065098 -0.000082161 13 1 0.000332509 0.000126380 0.000345785 14 6 0.001488489 0.000301993 0.002081859 15 1 0.000070787 -0.000003692 0.000018536 16 1 0.000152766 0.000039935 0.000229375 17 16 -0.002187458 -0.000768441 -0.002999121 18 8 -0.003217024 -0.000469348 -0.001403159 19 8 -0.000410188 -0.000769488 -0.000268717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217024 RMS 0.000885996 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022725278 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79731 # 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 2.555737 -1.166373 -0.214257 2 6 0 1.472196 -1.395436 0.558431 3 6 0 0.535576 -0.324442 0.913504 4 6 0 0.814950 1.021759 0.383313 5 6 0 1.989538 1.184556 -0.478432 6 6 0 2.821778 0.157593 -0.751643 7 1 0 3.258293 -1.961006 -0.465088 8 1 0 1.255670 -2.387586 0.954029 9 1 0 2.164578 2.182091 -0.882861 10 1 0 3.701792 0.280177 -1.379691 11 6 0 -0.025426 2.064142 0.591225 12 1 0 -0.844516 2.057326 1.300317 13 1 0 0.081334 3.013060 0.081401 14 6 0 -0.591944 -0.606241 1.621130 15 1 0 -1.200493 0.148569 2.103186 16 1 0 -0.828602 -1.608739 1.952016 17 16 0 -2.044399 -0.275330 -0.298648 18 8 0 -1.789924 1.126220 -0.457952 19 8 0 -1.783251 -1.386379 -1.143984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350399 0.000000 3 C 2.462060 1.466412 0.000000 4 C 2.859257 2.511070 1.473570 0.000000 5 C 2.432537 2.828266 2.515663 1.465866 0.000000 6 C 1.453426 2.439173 2.869110 2.462168 1.349786 7 H 1.089928 2.134854 3.462953 3.947987 3.391826 8 H 2.132234 1.089835 2.185576 3.484765 3.917997 9 H 3.436895 3.918599 3.487590 2.184276 1.090541 10 H 2.182702 3.396336 3.955911 3.462944 2.135880 11 C 4.212770 3.769964 2.474655 1.354998 2.444978 12 H 4.924214 4.223638 2.779765 2.160352 3.457966 13 H 4.865978 4.647246 3.469531 2.143507 2.701496 14 C 3.686501 2.452108 1.360679 2.482323 3.778778 15 H 4.605309 3.451592 2.157086 2.789701 4.232530 16 H 4.042546 2.698379 2.142174 3.475862 4.653116 17 S 4.686398 3.788887 2.850964 3.213002 4.293743 18 O 4.919364 4.246553 3.064843 2.739344 3.779967 19 O 4.442928 3.673723 3.276878 3.857774 4.613741 6 7 8 9 10 6 C 0.000000 7 H 2.181999 0.000000 8 H 3.440922 2.491256 0.000000 9 H 2.132539 4.305346 5.008216 0.000000 10 H 1.088069 2.460913 4.306590 2.495424 0.000000 11 C 3.680326 5.300983 4.646581 2.642530 4.578121 12 H 4.610991 6.008052 4.928279 3.719742 5.568628 13 H 4.044464 5.927314 5.595312 2.441356 4.765622 14 C 4.226937 4.583887 2.651772 4.652224 5.312893 15 H 4.932423 5.561215 3.712867 4.937144 6.014994 16 H 4.873908 4.761218 2.438601 5.600540 5.932348 17 S 4.906353 5.566663 4.113548 4.908738 5.873325 18 O 4.721471 5.917391 4.859647 4.115033 5.632436 19 O 4.872790 5.119400 3.826110 5.327994 5.737479 11 12 13 14 15 11 C 0.000000 12 H 1.083405 0.000000 13 H 1.082480 1.804544 0.000000 14 C 2.917634 2.694680 3.990414 0.000000 15 H 2.708547 2.101112 3.733095 1.082796 0.000000 16 H 3.998362 3.723573 5.068353 1.081894 1.802577 17 S 3.215782 3.072082 3.934041 2.429953 2.580828 18 O 2.256972 2.202785 2.711581 2.959588 2.804044 19 O 4.243465 4.326076 4.932881 3.110255 3.638652 16 17 18 19 16 H 0.000000 17 S 2.884723 0.000000 18 O 3.769893 1.433345 0.000000 19 O 3.247463 1.420290 2.604581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214543 0.7962875 0.6796628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5059265594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.675140426256E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-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=9.74D-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 -0.000026127 -0.000170701 -0.000232727 2 6 0.000054088 -0.000038064 -0.000054622 3 6 0.000451126 0.000226263 0.000433801 4 6 0.000711143 0.000375313 0.000482193 5 6 0.000547021 0.000091815 0.000149198 6 6 0.000133999 -0.000166567 -0.000200075 7 1 -0.000020943 -0.000021742 -0.000041148 8 1 -0.000008174 -0.000005440 -0.000018089 9 1 0.000060356 0.000002082 0.000006060 10 1 -0.000007357 -0.000034815 -0.000042827 11 6 0.002162177 0.001291553 0.001792850 12 1 0.000110155 0.000068562 -0.000059002 13 1 0.000345126 0.000122713 0.000362216 14 6 0.001620431 0.000413472 0.002181666 15 1 0.000078364 0.000013489 0.000033238 16 1 0.000166880 0.000053384 0.000247477 17 16 -0.002421143 -0.000857042 -0.003289224 18 8 -0.003498361 -0.000481985 -0.001435988 19 8 -0.000458761 -0.000882289 -0.000314997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498361 RMS 0.000958564 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015946652 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # 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 2.555335 -1.167698 -0.215658 2 6 0 1.472849 -1.395692 0.557911 3 6 0 0.537868 -0.323239 0.916721 4 6 0 0.818984 1.024875 0.386496 5 6 0 1.993459 1.185001 -0.477516 6 6 0 2.822599 0.156808 -0.752949 7 1 0 3.256565 -1.962843 -0.468388 8 1 0 1.255006 -2.387897 0.952753 9 1 0 2.169365 2.182374 -0.882027 10 1 0 3.701460 0.277568 -1.383046 11 6 0 -0.011101 2.071472 0.602410 12 1 0 -0.841098 2.060524 1.298235 13 1 0 0.106045 3.025485 0.104820 14 6 0 -0.581074 -0.603429 1.634530 15 1 0 -1.196914 0.152174 2.105323 16 1 0 -0.817034 -1.604616 1.969300 17 16 0 -2.050134 -0.277167 -0.306429 18 8 0 -1.806519 1.123537 -0.464472 19 8 0 -1.785444 -1.390621 -1.145544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349876 0.000000 3 C 2.462837 1.467342 0.000000 4 C 2.860923 2.513179 1.475661 0.000000 5 C 2.432996 2.828979 2.517425 1.466816 0.000000 6 C 1.454108 2.439352 2.870234 2.462996 1.349265 7 H 1.089886 2.134617 3.463834 3.949568 3.391821 8 H 2.131883 1.089874 2.185955 3.486799 3.918747 9 H 3.437441 3.919326 3.489323 2.184602 1.090562 10 H 2.182931 3.396148 3.957046 3.463873 2.135577 11 C 4.212844 3.771646 2.476852 1.353154 2.443426 12 H 4.924332 4.224673 2.780184 2.158636 3.457534 13 H 4.866673 4.649758 3.472694 2.142444 2.699783 14 C 3.684923 2.450590 1.358598 2.483773 3.779873 15 H 4.605257 3.452247 2.155983 2.789233 4.232762 16 H 4.042006 2.698005 2.141403 3.477937 4.654862 17 S 4.691655 3.795997 2.862860 3.226034 4.303237 18 O 4.933298 4.259817 3.081720 2.761729 3.800497 19 O 4.444856 3.676718 3.284816 3.868438 4.621710 6 7 8 9 10 6 C 0.000000 7 H 2.182252 0.000000 8 H 3.441263 2.491295 0.000000 9 H 2.132204 4.305337 5.008977 0.000000 10 H 1.088118 2.460482 4.306483 2.495320 0.000000 11 C 3.678694 5.300939 4.648842 2.640130 4.576378 12 H 4.610224 6.008268 4.929650 3.719042 5.568036 13 H 4.042863 5.927711 5.598553 2.437620 4.763591 14 C 4.226465 4.582330 2.649591 4.653888 5.312440 15 H 4.932163 5.561543 3.713797 4.937389 6.014858 16 H 4.874442 4.760762 2.437262 5.602672 5.932759 17 S 4.912356 5.570349 4.118818 4.917807 5.877726 18 O 4.737775 5.929635 4.869458 4.135594 5.647767 19 O 4.876754 5.119358 3.826453 5.336314 5.739806 11 12 13 14 15 11 C 0.000000 12 H 1.083137 0.000000 13 H 1.082340 1.803460 0.000000 14 C 2.923224 2.697657 3.997645 0.000000 15 H 2.710831 2.102332 3.735724 1.082516 0.000000 16 H 4.003940 3.726145 5.076041 1.081722 1.802532 17 S 3.240331 3.082452 3.965569 2.455994 2.594005 18 O 2.293543 2.217458 2.756701 2.981600 2.814074 19 O 4.264941 4.332926 4.964185 3.130335 3.646193 16 17 18 19 16 H 0.000000 17 S 2.908882 0.000000 18 O 3.787498 1.430488 0.000000 19 O 3.268924 1.419140 2.604860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125251 0.7923553 0.6771117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0962872194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.725140463675E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-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 -0.000044151 -0.000188861 -0.000272696 2 6 0.000066313 -0.000014107 -0.000050863 3 6 0.000495199 0.000264168 0.000468795 4 6 0.000771576 0.000397518 0.000524734 5 6 0.000623899 0.000093253 0.000204765 6 6 0.000154673 -0.000179716 -0.000209745 7 1 -0.000027105 -0.000025604 -0.000048514 8 1 -0.000010007 -0.000002621 -0.000017845 9 1 0.000069544 0.000003377 0.000015049 10 1 -0.000006988 -0.000036704 -0.000045282 11 6 0.002151728 0.001224632 0.001775925 12 1 0.000110650 0.000069346 -0.000035129 13 1 0.000335642 0.000111479 0.000355030 14 6 0.001639266 0.000509088 0.002146705 15 1 0.000084572 0.000027874 0.000045254 16 1 0.000170028 0.000064315 0.000249695 17 16 -0.002518587 -0.000915025 -0.003378600 18 8 -0.003583275 -0.000465924 -0.001380222 19 8 -0.000482977 -0.000936488 -0.000347058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583275 RMS 0.000975459 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= -0.0002824348 Current lowest Hessian eigenvalue = 0.0000091431 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012478591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32892 # 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 2.554850 -1.169084 -0.217338 2 6 0 1.473513 -1.395789 0.557459 3 6 0 0.540569 -0.321744 0.920041 4 6 0 0.823508 1.027943 0.389902 5 6 0 1.997771 1.185500 -0.476223 6 6 0 2.823570 0.155883 -0.754291 7 1 0 3.254394 -1.964966 -0.472242 8 1 0 1.254219 -2.388027 0.951506 9 1 0 2.174821 2.182768 -0.880534 10 1 0 3.701188 0.274827 -1.386537 11 6 0 0.002798 2.078396 0.613389 12 1 0 -0.836682 2.063994 1.297317 13 1 0 0.130011 3.037095 0.127702 14 6 0 -0.570371 -0.600043 1.647616 15 1 0 -1.192497 0.156336 2.108181 16 1 0 -0.805344 -1.599833 1.986705 17 16 0 -2.056047 -0.279185 -0.314319 18 8 0 -1.823334 1.121050 -0.470679 19 8 0 -1.787729 -1.395050 -1.147245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349443 0.000000 3 C 2.463523 1.468136 0.000000 4 C 2.862379 2.514967 1.477415 0.000000 5 C 2.433398 2.829558 2.518884 1.467614 0.000000 6 C 1.454670 2.439472 2.871168 2.463719 1.348843 7 H 1.089846 2.134428 3.464604 3.950949 3.391836 8 H 2.131586 1.089908 2.186278 3.488518 3.919359 9 H 3.437901 3.919914 3.490764 2.184875 1.090577 10 H 2.183116 3.395970 3.957994 3.464674 2.135328 11 C 4.212981 3.773075 2.478690 1.351652 2.442220 12 H 4.924375 4.225458 2.780450 2.157090 3.457068 13 H 4.867324 4.651897 3.475364 2.141583 2.698454 14 C 3.683594 2.449309 1.356835 2.484971 3.780768 15 H 4.605148 3.452744 2.154937 2.788630 4.232745 16 H 4.041566 2.697696 2.140739 3.479675 4.656345 17 S 4.696988 3.803235 2.875390 3.239806 4.313346 18 O 4.947464 4.273259 3.098999 2.784787 3.821653 19 O 4.446772 3.679907 3.293422 3.879726 4.630283 6 7 8 9 10 6 C 0.000000 7 H 2.182466 0.000000 8 H 3.441523 2.491333 0.000000 9 H 2.131919 4.305331 5.009595 0.000000 10 H 1.088162 2.460128 4.306378 2.495211 0.000000 11 C 3.677412 5.300967 4.650732 2.638254 4.575004 12 H 4.609493 6.008391 4.930714 3.718373 5.567446 13 H 4.041603 5.928095 5.601289 2.434679 4.761969 14 C 4.226040 4.581008 2.647750 4.655283 5.312033 15 H 4.931788 5.561775 3.714579 4.937375 6.014586 16 H 4.874895 4.760380 2.436121 5.604508 5.933122 17 S 4.918690 5.573830 4.124001 4.927682 5.882375 18 O 4.754545 5.941954 4.879299 4.156978 5.663500 19 O 4.880971 5.118929 3.826774 5.345439 5.742296 11 12 13 14 15 11 C 0.000000 12 H 1.082909 0.000000 13 H 1.082210 1.802615 0.000000 14 C 2.927829 2.700135 4.003679 0.000000 15 H 2.712461 2.103155 3.737659 1.082253 0.000000 16 H 4.008548 3.728252 5.082507 1.081560 1.802436 17 S 3.264609 3.094303 3.996491 2.481808 2.608429 18 O 2.329479 2.233480 2.800865 3.003207 2.824738 19 O 4.286099 4.341124 4.994710 3.150435 3.654983 16 17 18 19 16 H 0.000000 17 S 2.933101 0.000000 18 O 3.805028 1.428027 0.000000 19 O 3.290692 1.418067 2.605719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037792 0.7883342 0.6744886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6848861532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.774716044873E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=5.57D-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 -0.000063024 -0.000198955 -0.000305801 2 6 0.000072549 0.000009338 -0.000043026 3 6 0.000528613 0.000293868 0.000486264 4 6 0.000812666 0.000400466 0.000547814 5 6 0.000679457 0.000094928 0.000254784 6 6 0.000171660 -0.000186931 -0.000208827 7 1 -0.000032884 -0.000028331 -0.000054525 8 1 -0.000011367 0.000000156 -0.000016731 9 1 0.000077000 0.000004773 0.000024006 10 1 -0.000005882 -0.000037181 -0.000045253 11 6 0.002057156 0.001120661 0.001689578 12 1 0.000110048 0.000067701 -0.000013381 13 1 0.000312521 0.000097395 0.000331864 14 6 0.001586128 0.000582380 0.002027835 15 1 0.000088343 0.000039516 0.000053731 16 1 0.000164728 0.000072074 0.000240183 17 16 -0.002519847 -0.000946280 -0.003323174 18 8 -0.003538897 -0.000443172 -0.001276020 19 8 -0.000488966 -0.000942406 -0.000369321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538897 RMS 0.000955803 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010573054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59473 # 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 2.554254 -1.170541 -0.219304 2 6 0 1.474187 -1.395738 0.557074 3 6 0 0.543670 -0.319967 0.923499 4 6 0 0.828524 1.030999 0.393537 5 6 0 2.002511 1.186064 -0.474548 6 6 0 2.824700 0.154834 -0.755651 7 1 0 3.251743 -1.967375 -0.476687 8 1 0 1.253315 -2.387982 0.950304 9 1 0 2.181013 2.183299 -0.878330 10 1 0 3.701020 0.271960 -1.390102 11 6 0 0.016318 2.084939 0.624115 12 1 0 -0.831367 2.067655 1.297470 13 1 0 0.153042 3.047855 0.149759 14 6 0 -0.559853 -0.596106 1.660328 15 1 0 -1.187335 0.161082 2.111636 16 1 0 -0.793734 -1.594433 2.003964 17 16 0 -2.062128 -0.281383 -0.322265 18 8 0 -1.840387 1.118672 -0.476575 19 8 0 -1.790103 -1.399600 -1.149106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349082 0.000000 3 C 2.464127 1.468814 0.000000 4 C 2.863650 2.516481 1.478887 0.000000 5 C 2.433754 2.830031 2.520095 1.468285 0.000000 6 C 1.455138 2.439551 2.871947 2.464349 1.348499 7 H 1.089808 2.134277 3.465276 3.952154 3.391867 8 H 2.131335 1.089936 2.186550 3.489966 3.919860 9 H 3.438294 3.920395 3.491964 2.185101 1.090587 10 H 2.183265 3.395806 3.958786 3.465363 2.135125 11 C 4.213149 3.774254 2.480182 1.350421 2.441311 12 H 4.924322 4.225974 2.780524 2.155688 3.456604 13 H 4.867945 4.653692 3.477569 2.140891 2.697509 14 C 3.682480 2.448244 1.355335 2.485924 3.781472 15 H 4.604996 3.453122 2.153940 2.787886 4.232500 16 H 4.041241 2.697487 2.140169 3.481104 4.657593 17 S 4.702360 3.810584 2.888529 3.254319 4.324105 18 O 4.961809 4.286851 3.116667 2.808535 3.843489 19 O 4.448644 3.683294 3.302695 3.891627 4.639462 6 7 8 9 10 6 C 0.000000 7 H 2.182649 0.000000 8 H 3.441722 2.491371 0.000000 9 H 2.131678 4.305331 5.010103 0.000000 10 H 1.088202 2.459837 4.306280 2.495105 0.000000 11 C 3.676421 5.301037 4.652267 2.636839 4.573948 12 H 4.608798 6.008401 4.931442 3.717783 5.566875 13 H 4.040680 5.928483 5.603552 2.432507 4.760768 14 C 4.225644 4.579900 2.646230 4.656417 5.311657 15 H 4.931309 5.561939 3.715265 4.937107 6.014190 16 H 4.875293 4.760106 2.435227 5.606068 5.933458 17 S 4.925363 5.577064 4.129087 4.938432 5.887304 18 O 4.771782 5.954282 4.889130 4.179293 5.679670 19 O 4.885435 5.118078 3.827115 5.355394 5.744965 11 12 13 14 15 11 C 0.000000 12 H 1.082717 0.000000 13 H 1.082088 1.801970 0.000000 14 C 2.931504 2.702037 4.008552 0.000000 15 H 2.713434 2.103473 3.738854 1.082010 0.000000 16 H 4.012225 3.729804 5.087760 1.081408 1.802318 17 S 3.288625 3.107458 4.026613 2.507301 2.623912 18 O 2.364856 2.250761 2.843906 3.024332 2.835894 19 O 4.306911 4.350490 5.024213 3.170494 3.664901 16 17 18 19 16 H 0.000000 17 S 2.957071 0.000000 18 O 3.822237 1.425880 0.000000 19 O 3.312485 1.417065 2.607014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952550 0.7842330 0.6717950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2730758024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.822388341243E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-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=7.89D-08 Max=6.43D-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 -0.000081748 -0.000203043 -0.000330627 2 6 0.000074439 0.000029602 -0.000033945 3 6 0.000550086 0.000314369 0.000490961 4 6 0.000835475 0.000392118 0.000555475 5 6 0.000717246 0.000096458 0.000296358 6 6 0.000184914 -0.000188148 -0.000199532 7 1 -0.000038015 -0.000029920 -0.000059058 8 1 -0.000012322 0.000002627 -0.000015187 9 1 0.000082760 0.000006044 0.000032195 10 1 -0.000004252 -0.000036609 -0.000043318 11 6 0.001917947 0.001003511 0.001561382 12 1 0.000107869 0.000064459 0.000004550 13 1 0.000282514 0.000083382 0.000299370 14 6 0.001489534 0.000631105 0.001861505 15 1 0.000089564 0.000048349 0.000058810 16 1 0.000153625 0.000076498 0.000222866 17 16 -0.002456406 -0.000956888 -0.003166478 18 8 -0.003411957 -0.000422376 -0.001149962 19 8 -0.000481274 -0.000911538 -0.000385366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411957 RMS 0.000913123 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009186951 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86054 # 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 2.553523 -1.172072 -0.221558 2 6 0 1.474867 -1.395552 0.556752 3 6 0 0.547156 -0.317919 0.927110 4 6 0 0.834029 1.034070 0.397402 5 6 0 2.007707 1.186703 -0.472487 6 6 0 2.826001 0.153680 -0.757008 7 1 0 3.248584 -1.970068 -0.481745 8 1 0 1.252292 -2.387771 0.949153 9 1 0 2.187994 2.183983 -0.875378 10 1 0 3.700998 0.268975 -1.393678 11 6 0 0.029503 2.091142 0.634535 12 1 0 -0.825250 2.071462 1.298568 13 1 0 0.175041 3.057783 0.170764 14 6 0 -0.549542 -0.591656 1.672617 15 1 0 -1.181519 0.166405 2.115584 16 1 0 -0.782379 -1.588482 2.020840 17 16 0 -2.068372 -0.283766 -0.330205 18 8 0 -1.857688 1.116328 -0.482171 19 8 0 -1.792558 -1.404205 -1.151154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464655 1.469390 0.000000 4 C 2.864757 2.517763 1.480122 0.000000 5 C 2.434071 2.830423 2.521104 1.468850 0.000000 6 C 1.455531 2.439601 2.872594 2.464894 1.348219 7 H 1.089773 2.134155 3.465860 3.953204 3.391912 8 H 2.131124 1.089962 2.186777 3.491185 3.920278 9 H 3.438633 3.920793 3.492968 2.185289 1.090592 10 H 2.183388 3.395658 3.959447 3.465955 2.134960 11 C 4.213328 3.775203 2.481358 1.349405 2.440655 12 H 4.924165 4.226229 2.780398 2.154411 3.456165 13 H 4.868549 4.655183 3.479352 2.140337 2.696920 14 C 3.681548 2.447373 1.354053 2.486650 3.782004 15 H 4.604811 3.453412 2.152987 2.787011 4.232054 16 H 4.041038 2.697394 2.139682 3.482256 4.658638 17 S 4.707739 3.818024 2.902240 3.269562 4.335544 18 O 4.976291 4.300561 3.134711 2.832977 3.866048 19 O 4.450444 3.686879 3.312621 3.904122 4.649237 6 7 8 9 10 6 C 0.000000 7 H 2.182808 0.000000 8 H 3.441877 2.491410 0.000000 9 H 2.131477 4.305338 5.010527 0.000000 10 H 1.088237 2.459596 4.306195 2.495009 0.000000 11 C 3.675670 5.301131 4.653478 2.635818 4.573162 12 H 4.608136 6.008294 4.931839 3.717303 5.566333 13 H 4.040070 5.928889 5.605393 2.431033 4.759969 14 C 4.225269 4.578980 2.645002 4.657312 5.311303 15 H 4.930737 5.562054 3.715887 4.936607 6.013685 16 H 4.875652 4.759959 2.434598 5.607378 5.933781 17 S 4.932384 5.580018 4.134055 4.950116 5.892548 18 O 4.789486 5.966562 4.898916 4.202624 5.696301 19 O 4.890137 5.116779 3.827506 5.366184 5.747826 11 12 13 14 15 11 C 0.000000 12 H 1.082557 0.000000 13 H 1.081971 1.801487 0.000000 14 C 2.934333 2.703354 4.012355 0.000000 15 H 2.713797 2.103256 3.739338 1.081791 0.000000 16 H 4.015050 3.730777 5.091877 1.081265 1.802197 17 S 3.312399 3.121754 4.055838 2.532377 2.640274 18 O 2.399747 2.269194 2.885752 3.044925 2.847436 19 O 4.327359 4.360857 5.052549 3.190455 3.675835 16 17 18 19 16 H 0.000000 17 S 2.980516 0.000000 18 O 3.838926 1.423989 0.000000 19 O 3.334061 1.416126 2.608613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869810 0.7800607 0.6690317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8618609274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.867296710203E-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=7.41D-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=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.77D-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=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098881 -0.000202343 -0.000346466 2 6 0.000072907 0.000045740 -0.000025700 3 6 0.000559434 0.000325994 0.000485178 4 6 0.000841713 0.000377230 0.000550697 5 6 0.000739957 0.000097291 0.000328516 6 6 0.000194772 -0.000184217 -0.000183790 7 1 -0.000042291 -0.000030421 -0.000062000 8 1 -0.000012996 0.000004680 -0.000013578 9 1 0.000086872 0.000006991 0.000039183 10 1 -0.000002286 -0.000035287 -0.000040021 11 6 0.001759629 0.000888008 0.001410965 12 1 0.000104154 0.000060476 0.000017972 13 1 0.000250499 0.000070907 0.000262766 14 6 0.001369439 0.000656021 0.001673220 15 1 0.000088518 0.000054453 0.000061043 16 1 0.000139089 0.000077804 0.000201081 17 16 -0.002351842 -0.000952388 -0.002942968 18 8 -0.003235146 -0.000406255 -0.001018676 19 8 -0.000463542 -0.000854684 -0.000397422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235146 RMS 0.000856979 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008113282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12635 # 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 2.552642 -1.173679 -0.224092 2 6 0 1.475543 -1.395242 0.556482 3 6 0 0.551003 -0.315613 0.930879 4 6 0 0.840011 1.037181 0.401486 5 6 0 2.013381 1.187423 -0.470038 6 6 0 2.827486 0.152436 -0.758336 7 1 0 3.244906 -1.973033 -0.487413 8 1 0 1.251142 -2.387406 0.948041 9 1 0 2.195806 2.184828 -0.871658 10 1 0 3.701162 0.265883 -1.397202 11 6 0 0.042399 2.097056 0.644591 12 1 0 -0.818427 2.075407 1.300455 13 1 0 0.196000 3.066941 0.190556 14 6 0 -0.539460 -0.586746 1.684440 15 1 0 -1.175133 0.172273 2.119937 16 1 0 -0.771416 -1.582057 2.037134 17 16 0 -2.074773 -0.286340 -0.338071 18 8 0 -1.875242 1.113955 -0.487481 19 8 0 -1.795083 -1.408799 -1.153417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348528 0.000000 3 C 2.465115 1.469880 0.000000 4 C 2.865720 2.518851 1.481160 0.000000 5 C 2.434357 2.830755 2.521950 1.469327 0.000000 6 C 1.455863 2.439632 2.873132 2.465363 1.347991 7 H 1.089740 2.134057 3.466367 3.954117 3.391966 8 H 2.130946 1.089983 2.186965 3.492213 3.920632 9 H 3.438931 3.921131 3.493812 2.185444 1.090594 10 H 2.183490 3.395527 3.960000 3.466463 2.134824 11 C 4.213506 3.775952 2.482259 1.348562 2.440205 12 H 4.923912 4.226252 2.780091 2.153248 3.455763 13 H 4.869143 4.656416 3.480773 2.139899 2.696636 14 C 3.680771 2.446670 1.352951 2.487177 3.782386 15 H 4.604602 3.453632 2.152077 2.786027 4.231444 16 H 4.040950 2.697417 2.139270 3.483167 4.659509 17 S 4.713102 3.825525 2.916469 3.285517 4.347689 18 O 4.990872 4.314359 3.153106 2.858104 3.889356 19 O 4.452150 3.690655 3.323171 3.917176 4.659590 6 7 8 9 10 6 C 0.000000 7 H 2.182946 0.000000 8 H 3.442002 2.491451 0.000000 9 H 2.131310 4.305353 5.010890 0.000000 10 H 1.088270 2.459397 4.306125 2.494924 0.000000 11 C 3.675114 5.301236 4.654411 2.635124 4.572599 12 H 4.607507 6.008079 4.931938 3.716940 5.565826 13 H 4.039735 5.929317 5.606872 2.430153 4.759523 14 C 4.224910 4.578226 2.644034 4.657997 5.310967 15 H 4.930092 5.562135 3.716464 4.935914 6.013093 16 H 4.875984 4.759941 2.434225 5.608467 5.934097 17 S 4.939767 5.582671 4.138874 4.962785 5.898147 18 O 4.807654 5.978746 4.908618 4.227031 5.713415 19 O 4.895068 5.115018 3.827961 5.377801 5.750888 11 12 13 14 15 11 C 0.000000 12 H 1.082427 0.000000 13 H 1.081859 1.801132 0.000000 14 C 2.936432 2.704131 4.015223 0.000000 15 H 2.713635 2.102549 3.739200 1.081594 0.000000 16 H 4.017131 3.731213 5.094991 1.081130 1.802087 17 S 3.335958 3.137040 4.084158 2.556947 2.657344 18 O 2.434219 2.288660 2.926420 3.064953 2.859291 19 O 4.347435 4.372075 5.079658 3.210264 3.687678 16 17 18 19 16 H 0.000000 17 S 3.003201 0.000000 18 O 3.854944 1.422308 0.000000 19 O 3.355224 1.415250 2.610399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789801 0.7758268 0.6661987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4520139694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.909004680830E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.74D-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 -0.000113064 -0.000197734 -0.000353154 2 6 0.000068463 0.000057745 -0.000019820 3 6 0.000557131 0.000329703 0.000470197 4 6 0.000833471 0.000358725 0.000535755 5 6 0.000749876 0.000096927 0.000351259 6 6 0.000201849 -0.000176277 -0.000163245 7 1 -0.000045559 -0.000029933 -0.000063290 8 1 -0.000013521 0.000006295 -0.000012189 9 1 0.000089413 0.000007479 0.000044741 10 1 -0.000000138 -0.000033455 -0.000035822 11 6 0.001598286 0.000782351 0.001252391 12 1 0.000099248 0.000056419 0.000026908 13 1 0.000219617 0.000060466 0.000225852 14 6 0.001239631 0.000660042 0.001480266 15 1 0.000085676 0.000058033 0.000061088 16 1 0.000123057 0.000076503 0.000177449 17 16 -0.002223277 -0.000937126 -0.002679970 18 8 -0.003031371 -0.000394675 -0.000891791 19 8 -0.000438789 -0.000781487 -0.000406625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031371 RMS 0.000794094 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007258443 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.39216 # 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 2.551607 -1.175356 -0.226886 2 6 0 1.476202 -1.394819 0.556245 3 6 0 0.555179 -0.313066 0.934787 4 6 0 0.846450 1.040347 0.405770 5 6 0 2.019548 1.188225 -0.467203 6 6 0 2.829171 0.151117 -0.759601 7 1 0 3.240714 -1.976250 -0.493659 8 1 0 1.249844 -2.386899 0.946942 9 1 0 2.204473 2.185834 -0.867168 10 1 0 3.701558 0.262696 -1.400606 11 6 0 0.055054 2.102741 0.654234 12 1 0 -0.810992 2.079510 1.302957 13 1 0 0.215982 3.075414 0.209037 14 6 0 -0.529626 -0.581433 1.695764 15 1 0 -1.168258 0.178635 2.124620 16 1 0 -0.760947 -1.575246 2.052688 17 16 0 -2.081327 -0.289114 -0.345794 18 8 0 -1.893048 1.111500 -0.492518 19 8 0 -1.797666 -1.413323 -1.155925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465512 1.470295 0.000000 4 C 2.866558 2.519775 1.482034 0.000000 5 C 2.434616 2.831040 2.522662 1.469731 0.000000 6 C 1.456145 2.439650 2.873578 2.465766 1.347805 7 H 1.089710 2.133978 3.466805 3.954913 3.392027 8 H 2.130797 1.090002 2.187120 3.493081 3.920939 9 H 3.439195 3.921423 3.494526 2.185575 1.090593 10 H 2.183575 3.395413 3.960462 3.466897 2.134713 11 C 4.213676 3.776532 2.482933 1.347858 2.439917 12 H 4.923581 4.226086 2.779639 2.152189 3.455404 13 H 4.869725 4.657435 3.481891 2.139554 2.696597 14 C 3.680125 2.446108 1.352002 2.487537 3.782645 15 H 4.604375 3.453799 2.151211 2.784967 4.230713 16 H 4.040962 2.697541 2.138922 3.483876 4.660233 17 S 4.718436 3.833050 2.931148 3.302150 4.360556 18 O 5.005520 4.328208 3.171814 2.883892 3.913431 19 O 4.453752 3.694601 3.334294 3.930742 4.670494 6 7 8 9 10 6 C 0.000000 7 H 2.183067 0.000000 8 H 3.442105 2.491491 0.000000 9 H 2.131171 4.305374 5.011207 0.000000 10 H 1.088299 2.459229 4.306070 2.494850 0.000000 11 C 3.674709 5.301345 4.655112 2.634686 4.572212 12 H 4.606912 6.007774 4.931795 3.716689 5.565355 13 H 4.039620 5.929764 5.608052 2.429746 4.759367 14 C 4.224566 4.577614 2.643284 4.658506 5.310647 15 H 4.929394 5.562189 3.717002 4.935074 6.012436 16 H 4.876294 4.760039 2.434077 5.609366 5.934409 17 S 4.947528 5.585018 4.143498 4.976473 5.904141 18 O 4.826285 5.990803 4.918192 4.252557 5.731030 19 O 4.900220 5.112803 3.828474 5.390215 5.754161 11 12 13 14 15 11 C 0.000000 12 H 1.082321 0.000000 13 H 1.081753 1.800878 0.000000 14 C 2.937929 2.704456 4.017315 0.000000 15 H 2.713064 2.101451 3.738571 1.081421 0.000000 16 H 4.018597 3.731199 5.097262 1.081004 1.801992 17 S 3.359338 3.153175 4.111632 2.580927 2.674963 18 O 2.468340 2.309030 2.965999 3.084399 2.871405 19 O 4.367145 4.384006 5.105552 3.229875 3.700332 16 17 18 19 16 H 0.000000 17 S 3.024939 0.000000 18 O 3.870185 1.420808 0.000000 19 O 3.375826 1.414434 2.612267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712709 0.7715411 0.6632959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0441559816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.947360824256E-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=7.39D-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=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-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 -0.000123264 -0.000189908 -0.000351071 2 6 0.000061383 0.000066040 -0.000017273 3 6 0.000544237 0.000326789 0.000447063 4 6 0.000813112 0.000338409 0.000512567 5 6 0.000749030 0.000095059 0.000365044 6 6 0.000206918 -0.000165486 -0.000139270 7 1 -0.000047730 -0.000028597 -0.000062958 8 1 -0.000014047 0.000007499 -0.000011221 9 1 0.000090498 0.000007440 0.000048803 10 1 0.000002103 -0.000031307 -0.000031078 11 6 0.001443539 0.000690031 0.001095595 12 1 0.000093580 0.000052674 0.000031893 13 1 0.000191602 0.000051991 0.000191126 14 6 0.001109395 0.000647318 0.001293769 15 1 0.000081562 0.000059454 0.000059551 16 1 0.000106957 0.000073255 0.000153875 17 16 -0.002082662 -0.000914307 -0.002399082 18 8 -0.002816591 -0.000386440 -0.000774154 19 8 -0.000409622 -0.000699916 -0.000413182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816591 RMS 0.000729131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006585275 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.65797 # 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 2.550423 -1.177095 -0.229909 2 6 0 1.476820 -1.394294 0.556011 3 6 0 0.559639 -0.310293 0.938799 4 6 0 0.853315 1.043581 0.410224 5 6 0 2.026214 1.189107 -0.463992 6 6 0 2.831076 0.149738 -0.760766 7 1 0 3.236038 -1.979693 -0.500421 8 1 0 1.248365 -2.386265 0.945810 9 1 0 2.214005 2.186989 -0.861926 10 1 0 3.702231 0.259426 -1.403815 11 6 0 0.067519 2.108261 0.663419 12 1 0 -0.803030 2.083806 1.305901 13 1 0 0.235102 3.083304 0.226174 14 6 0 -0.520057 -0.575779 1.706564 15 1 0 -1.160971 0.185431 2.129572 16 1 0 -0.751035 -1.568133 2.067390 17 16 0 -2.088030 -0.292096 -0.353308 18 8 0 -1.911103 1.108920 -0.497291 19 8 0 -1.800291 -1.417722 -1.158703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867289 2.520564 1.482772 0.000000 5 C 2.434852 2.831289 2.523265 1.470076 0.000000 6 C 1.456387 2.439661 2.873948 2.466112 1.347652 7 H 1.089683 2.133914 3.467184 3.955607 3.392093 8 H 2.130671 1.090019 2.187247 3.493817 3.921208 9 H 3.439431 3.921680 3.495133 2.185686 1.090589 10 H 2.183646 3.395315 3.960847 3.467270 2.134621 11 C 4.213836 3.776978 2.483430 1.347267 2.439751 12 H 4.923194 4.225782 2.779090 2.151229 3.455087 13 H 4.870290 4.658277 3.482767 2.139283 2.696737 14 C 3.679587 2.445661 1.351181 2.487765 3.782807 15 H 4.604136 3.453920 2.150390 2.783869 4.229903 16 H 4.041054 2.697745 2.138632 3.484421 4.660835 17 S 4.723738 3.840555 2.946187 3.319415 4.374153 18 O 5.020216 4.342067 3.190781 2.910302 3.938273 19 O 4.455252 3.698682 3.345920 3.944764 4.681914 6 7 8 9 10 6 C 0.000000 7 H 2.183174 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131056 4.305401 5.011488 0.000000 10 H 1.088327 2.459088 4.306028 2.494786 0.000000 11 C 3.674420 5.301454 4.655632 2.634441 4.571956 12 H 4.606349 6.007403 4.931472 3.716533 5.564917 13 H 4.039671 5.930219 5.608989 2.429691 4.759426 14 C 4.224238 4.577118 2.642712 4.658875 5.310343 15 H 4.928667 5.562221 3.717500 4.934141 6.011741 16 H 4.876584 4.760230 2.434109 5.610106 5.934713 17 S 4.955688 5.587068 4.147865 4.991197 5.910572 18 O 4.845380 6.002716 4.927585 4.279217 5.749169 19 O 4.905593 5.110162 3.829015 5.403387 5.757661 11 12 13 14 15 11 C 0.000000 12 H 1.082236 0.000000 13 H 1.081654 1.800701 0.000000 14 C 2.938957 2.704440 4.018794 0.000000 15 H 2.712207 2.100092 3.737595 1.081270 0.000000 16 H 4.019582 3.730848 5.098864 1.080885 1.801915 17 S 3.382578 3.170033 4.138364 2.604244 2.692983 18 O 2.502174 2.330178 3.004628 3.103255 2.883737 19 O 4.386502 4.396533 5.130297 3.249249 3.713701 16 17 18 19 16 H 0.000000 17 S 3.045587 0.000000 18 O 3.884579 1.419464 0.000000 19 O 3.395767 1.413680 2.614128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638702 0.7672135 0.6603235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6388298130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000504 0.000239 0.000367 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) = -0.982398842365E-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 -0.000128916 -0.000179503 -0.000341131 2 6 0.000051874 0.000071162 -0.000018460 3 6 0.000522335 0.000318618 0.000417012 4 6 0.000783159 0.000317364 0.000482865 5 6 0.000739242 0.000091645 0.000370601 6 6 0.000210772 -0.000152926 -0.000113006 7 1 -0.000048776 -0.000026590 -0.000061135 8 1 -0.000014668 0.000008350 -0.000010792 9 1 0.000090268 0.000006882 0.000051399 10 1 0.000004399 -0.000028994 -0.000026039 11 6 0.001300508 0.000611502 0.000947311 12 1 0.000087557 0.000049386 0.000033753 13 1 0.000167173 0.000045163 0.000159998 14 6 0.000984705 0.000622478 0.001120297 15 1 0.000076634 0.000059170 0.000056947 16 1 0.000091725 0.000068754 0.000131619 17 16 -0.001938071 -0.000886064 -0.002116840 18 8 -0.002601703 -0.000380084 -0.000667557 19 8 -0.000378218 -0.000616313 -0.000416842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601703 RMS 0.000665224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006083173 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92379 # 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 2.549107 -1.178883 -0.233118 2 6 0 1.477371 -1.393676 0.555743 3 6 0 0.564330 -0.307315 0.942865 4 6 0 0.860569 1.046887 0.414804 5 6 0 2.033374 1.190063 -0.460422 6 6 0 2.833226 0.148314 -0.761789 7 1 0 3.230926 -1.983327 -0.507610 8 1 0 1.246663 -2.385519 0.944579 9 1 0 2.224391 2.188275 -0.855971 10 1 0 3.703237 0.256091 -1.406750 11 6 0 0.079840 2.113675 0.672115 12 1 0 -0.794613 2.088335 1.309123 13 1 0 0.253499 3.090713 0.241982 14 6 0 -0.510767 -0.569839 1.716824 15 1 0 -1.153336 0.192600 2.134740 16 1 0 -0.741719 -1.560793 2.081169 17 16 0 -2.094873 -0.295292 -0.360553 18 8 0 -1.929400 1.106181 -0.501807 19 8 0 -1.802947 -1.421953 -1.161768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470948 0.000000 4 C 2.867928 2.521240 1.483397 0.000000 5 C 2.435067 2.831508 2.523776 1.470371 0.000000 6 C 1.456595 2.439665 2.874254 2.466410 1.347526 7 H 1.089658 2.133861 3.467511 3.956215 3.392162 8 H 2.130564 1.090034 2.187353 3.494444 3.921445 9 H 3.439642 3.921906 3.495652 2.185783 1.090584 10 H 2.183707 3.395230 3.961169 3.467590 2.134545 11 C 4.213984 3.777320 2.483793 1.346768 2.439671 12 H 4.922772 4.225387 2.778491 2.150360 3.454807 13 H 4.870830 4.658976 3.483454 2.139072 2.696998 14 C 3.679136 2.445304 1.350468 2.487895 3.782897 15 H 4.603890 3.454001 2.149618 2.782768 4.229056 16 H 4.041202 2.698002 2.138388 3.484837 4.661334 17 S 4.729009 3.847984 2.961487 3.337253 4.388471 18 O 5.034951 4.355891 3.209943 2.937280 3.963877 19 O 4.456663 3.702854 3.357960 3.959175 4.693812 6 7 8 9 10 6 C 0.000000 7 H 2.183270 0.000000 8 H 3.442265 2.491569 0.000000 9 H 2.130960 4.305430 5.011738 0.000000 10 H 1.088352 2.458968 4.305997 2.494730 0.000000 11 C 3.674215 5.301558 4.656013 2.634333 4.571794 12 H 4.605819 6.006989 4.931031 3.716451 5.564507 13 H 4.039834 5.930670 5.609736 2.429879 4.759631 14 C 4.223927 4.576716 2.642275 4.659137 5.310057 15 H 4.927932 5.562232 3.717953 4.933164 6.011030 16 H 4.876852 4.760485 2.434270 5.610714 5.935005 17 S 4.964266 5.588849 4.151901 5.006953 5.917485 18 O 4.864946 6.014487 4.936737 4.307010 5.767856 19 O 4.911193 5.107146 3.829526 5.417260 5.761415 11 12 13 14 15 11 C 0.000000 12 H 1.082169 0.000000 13 H 1.081562 1.800581 0.000000 14 C 2.939640 2.704196 4.019814 0.000000 15 H 2.711185 2.098604 3.736413 1.081139 0.000000 16 H 4.020212 3.730280 5.099959 1.080776 1.801856 17 S 3.405716 3.187503 4.164484 2.626836 2.711276 18 O 2.535780 2.351985 3.042472 3.121519 2.896253 19 O 4.405528 4.409554 5.153993 3.268352 3.727699 16 17 18 19 16 H 0.000000 17 S 3.065049 0.000000 18 O 3.898089 1.418259 0.000000 19 O 3.414985 1.412987 2.615913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567944 0.7628541 0.6572821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2365473804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000504 0.000243 0.000353 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) = -0.101426643248E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129919 -0.000167162 -0.000324654 2 6 0.000040239 0.000073664 -0.000023249 3 6 0.000493379 0.000306501 0.000381597 4 6 0.000746104 0.000296293 0.000448340 5 6 0.000722184 0.000086845 0.000368854 6 6 0.000214084 -0.000139503 -0.000085435 7 1 -0.000048743 -0.000024110 -0.000058071 8 1 -0.000015443 0.000008913 -0.000010939 9 1 0.000088886 0.000005869 0.000052639 10 1 0.000006729 -0.000026636 -0.000020897 11 6 0.001171319 0.000545417 0.000811687 12 1 0.000081503 0.000046534 0.000033372 13 1 0.000146364 0.000039614 0.000133054 14 6 0.000869031 0.000589935 0.000963156 15 1 0.000071321 0.000057647 0.000053664 16 1 0.000077894 0.000063620 0.000111397 17 16 -0.001794718 -0.000853822 -0.001845385 18 8 -0.002393848 -0.000374362 -0.000572002 19 8 -0.000346365 -0.000535257 -0.000417127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393848 RMS 0.000604371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005750561 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.18960 # 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 2.547684 -1.180703 -0.236462 2 6 0 1.477822 -1.392976 0.555394 3 6 0 0.569193 -0.304151 0.946924 4 6 0 0.868170 1.050266 0.419463 5 6 0 2.041018 1.191082 -0.456519 6 6 0 2.835650 0.146860 -0.762623 7 1 0 3.225445 -1.987113 -0.515116 8 1 0 1.244679 -2.384681 0.943167 9 1 0 2.235604 2.189666 -0.849363 10 1 0 3.704635 0.252707 -1.409324 11 6 0 0.092064 2.119033 0.680305 12 1 0 -0.785803 2.093132 1.312485 13 1 0 0.271323 3.097738 0.256519 14 6 0 -0.501766 -0.563662 1.726535 15 1 0 -1.145414 0.200090 2.140076 16 1 0 -0.733011 -1.553288 2.093990 17 16 0 -2.101848 -0.298705 -0.367481 18 8 0 -1.947933 1.103259 -0.506061 19 8 0 -1.805621 -1.425983 -1.165132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471205 0.000000 4 C 2.868489 2.521822 1.483930 0.000000 5 C 2.435263 2.831698 2.524212 1.470628 0.000000 6 C 1.456775 2.439664 2.874507 2.466668 1.347420 7 H 1.089635 2.133817 3.467794 3.956748 3.392230 8 H 2.130472 1.090047 2.187441 3.494980 3.921653 9 H 3.439831 3.922104 3.496097 2.185870 1.090578 10 H 2.183760 3.395156 3.961438 3.467867 2.134481 11 C 4.214119 3.777584 2.484061 1.346344 2.439648 12 H 4.922335 4.224943 2.777880 2.149578 3.454561 13 H 4.871336 4.659558 3.483997 2.138906 2.697329 14 C 3.678756 2.445016 1.349849 2.487956 3.782936 15 H 4.603640 3.454048 2.148895 2.781695 4.228205 16 H 4.041385 2.698289 2.138186 3.485156 4.661749 17 S 4.734263 3.855278 2.976937 3.355594 4.403491 18 O 5.049727 4.369631 3.229225 2.964766 3.990225 19 O 4.458010 3.707061 3.370316 3.973903 4.706144 6 7 8 9 10 6 C 0.000000 7 H 2.183355 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130878 4.305461 5.011961 0.000000 10 H 1.088375 2.458866 4.305974 2.494679 0.000000 11 C 3.674068 5.301655 4.656292 2.634319 4.571695 12 H 4.605321 6.006550 4.930524 3.716424 5.564122 13 H 4.040063 5.931102 5.610332 2.430220 4.759923 14 C 4.223635 4.576386 2.641940 4.659319 5.309791 15 H 4.927207 5.562222 3.718357 4.932184 6.010324 16 H 4.877098 4.760779 2.434516 5.611212 5.935279 17 S 4.973285 5.590400 4.155519 5.023713 5.924926 18 O 4.884997 6.026137 4.945580 4.335910 5.787128 19 O 4.917036 5.103823 3.829929 5.431770 5.765462 11 12 13 14 15 11 C 0.000000 12 H 1.082115 0.000000 13 H 1.081477 1.800503 0.000000 14 C 2.940082 2.703825 4.020505 0.000000 15 H 2.710097 2.097102 3.735143 1.081026 0.000000 16 H 4.020596 3.729600 5.100689 1.080674 1.801814 17 S 3.428785 3.205488 4.190125 2.648654 2.729727 18 O 2.569211 2.374343 3.079703 3.139189 2.908916 19 O 4.424249 4.422984 5.176759 3.287153 3.742244 16 17 18 19 16 H 0.000000 17 S 3.083267 0.000000 18 O 3.910696 1.417180 0.000000 19 O 3.433450 1.412357 2.617574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500597 0.7584725 0.6541729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8378228910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104317542978E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=9.09D-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 -0.000126634 -0.000153532 -0.000303261 2 6 0.000027003 0.000074054 -0.000031045 3 6 0.000459427 0.000291648 0.000342596 4 6 0.000704294 0.000275635 0.000410635 5 6 0.000699382 0.000080992 0.000360960 6 6 0.000217280 -0.000125976 -0.000057478 7 1 -0.000047728 -0.000021356 -0.000054065 8 1 -0.000016374 0.000009260 -0.000011613 9 1 0.000086538 0.000004506 0.000052704 10 1 0.000009088 -0.000024326 -0.000015785 11 6 0.001056173 0.000489694 0.000690767 12 1 0.000075622 0.000044007 0.000031540 13 1 0.000128853 0.000035015 0.000110315 14 6 0.000764084 0.000553389 0.000823416 15 1 0.000065948 0.000055300 0.000049988 16 1 0.000065673 0.000058346 0.000093509 17 16 -0.001655858 -0.000818499 -0.001592917 18 8 -0.002197354 -0.000368341 -0.000486633 19 8 -0.000315417 -0.000459815 -0.000413634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197354 RMS 0.000547726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.45541 # 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 2.546187 -1.182541 -0.239886 2 6 0 1.478139 -1.392206 0.554915 3 6 0 0.574170 -0.300822 0.950908 4 6 0 0.876073 1.053716 0.424144 5 6 0 2.049128 1.192154 -0.452316 6 6 0 2.838382 0.145387 -0.763219 7 1 0 3.219673 -1.991011 -0.522818 8 1 0 1.242354 -2.383769 0.941485 9 1 0 2.247602 2.191135 -0.842173 10 1 0 3.706493 0.249291 -1.411445 11 6 0 0.104228 2.124376 0.687984 12 1 0 -0.776650 2.098222 1.315876 13 1 0 0.288713 3.104463 0.269872 14 6 0 -0.493059 -0.557286 1.735691 15 1 0 -1.137251 0.207860 2.145539 16 1 0 -0.724910 -1.545660 2.105848 17 16 0 -2.108943 -0.302335 -0.374055 18 8 0 -1.966696 1.100140 -0.510042 19 8 0 -1.808305 -1.429788 -1.168793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.466631 1.471424 0.000000 4 C 2.868982 2.522323 1.484385 0.000000 5 C 2.435440 2.831865 2.524583 1.470852 0.000000 6 C 1.456932 2.439658 2.874716 2.466891 1.347332 7 H 1.089614 2.133780 3.468039 3.957216 3.392297 8 H 2.130391 1.090059 2.187516 3.495441 3.921835 9 H 3.439999 3.922278 3.496479 2.185949 1.090571 10 H 2.183805 3.395091 3.961665 3.468107 2.134426 11 C 4.214238 3.777788 2.484263 1.345983 2.439663 12 H 4.921894 4.224478 2.777288 2.148877 3.454343 13 H 4.871801 4.660045 3.484432 2.138775 2.697693 14 C 3.678431 2.444778 1.349308 2.487971 3.782939 15 H 4.603387 3.454064 2.148222 2.780673 4.227375 16 H 4.041584 2.698586 2.138017 3.485402 4.662094 17 S 4.739514 3.862378 2.992428 3.374361 4.419183 18 O 5.064556 4.383242 3.248549 2.992690 4.017293 19 O 4.459327 3.711239 3.382881 3.988875 4.718867 6 7 8 9 10 6 C 0.000000 7 H 2.183431 0.000000 8 H 3.442376 2.491633 0.000000 9 H 2.130808 4.305491 5.012156 0.000000 10 H 1.088397 2.458781 4.305957 2.494633 0.000000 11 C 3.673960 5.301740 4.656497 2.634366 4.571636 12 H 4.604851 6.006098 4.929989 3.716437 5.563757 13 H 4.040325 5.931504 5.610810 2.430650 4.760258 14 C 4.223363 4.576112 2.641678 4.659444 5.309544 15 H 4.926503 5.562189 3.718710 4.931230 6.009634 16 H 4.877319 4.761088 2.434810 5.611621 5.935532 17 S 4.982764 5.591771 4.158630 5.041430 5.932939 18 O 4.905551 6.037698 4.954044 4.365878 5.807025 19 O 4.923146 5.100276 3.830127 5.446847 5.769851 11 12 13 14 15 11 C 0.000000 12 H 1.082072 0.000000 13 H 1.081398 1.800457 0.000000 14 C 2.940366 2.703403 4.020970 0.000000 15 H 2.709017 2.095672 3.733873 1.080929 0.000000 16 H 4.020818 3.728888 5.101165 1.080581 1.801785 17 S 3.451809 3.223902 4.215409 2.669665 2.748243 18 O 2.602509 2.397156 3.116481 3.156261 2.921687 19 O 4.442689 4.436749 5.198719 3.305626 3.757259 16 17 18 19 16 H 0.000000 17 S 3.100214 0.000000 18 O 3.922394 1.416214 0.000000 19 O 3.451152 1.411786 2.619079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436826 0.7540780 0.6509978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4431868069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000507 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) = -0.106936769441E-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=8.85D-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 -0.000119704 -0.000139222 -0.000278649 2 6 0.000012794 0.000072838 -0.000040954 3 6 0.000422557 0.000275040 0.000301856 4 6 0.000659785 0.000255671 0.000371379 5 6 0.000672261 0.000074487 0.000348243 6 6 0.000220521 -0.000112957 -0.000029998 7 1 -0.000045888 -0.000018511 -0.000049466 8 1 -0.000017409 0.000009477 -0.000012707 9 1 0.000083417 0.000002928 0.000051798 10 1 0.000011421 -0.000022132 -0.000010843 11 6 0.000954142 0.000442218 0.000584962 12 1 0.000070044 0.000041684 0.000028885 13 1 0.000114152 0.000031108 0.000091461 14 6 0.000670310 0.000515579 0.000700714 15 1 0.000060739 0.000052460 0.000046119 16 1 0.000055088 0.000053261 0.000077997 17 16 -0.001523449 -0.000780800 -0.001364284 18 8 -0.002014459 -0.000361498 -0.000410338 19 8 -0.000286321 -0.000391631 -0.000406175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014459 RMS 0.000495828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005558815 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.72122 # 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 2.544649 -1.184379 -0.243335 2 6 0 1.478288 -1.391375 0.554257 3 6 0 0.579202 -0.297349 0.954751 4 6 0 0.884232 1.057229 0.428792 5 6 0 2.057680 1.193264 -0.447851 6 6 0 2.841454 0.143910 -0.763530 7 1 0 3.213692 -1.994982 -0.530599 8 1 0 1.239624 -2.382803 0.939439 9 1 0 2.260332 2.192652 -0.834482 10 1 0 3.708875 0.245860 -1.413023 11 6 0 0.116364 2.129733 0.695155 12 1 0 -0.767196 2.103613 1.319209 13 1 0 0.305790 3.110959 0.282140 14 6 0 -0.484648 -0.550740 1.744291 15 1 0 -1.128889 0.215876 2.151084 16 1 0 -0.717407 -1.537940 2.116756 17 16 0 -2.116143 -0.306175 -0.380251 18 8 0 -1.985680 1.096815 -0.513733 19 8 0 -1.810994 -1.433358 -1.172741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466824 1.471613 0.000000 4 C 2.869416 2.522758 1.484775 0.000000 5 C 2.435601 2.832009 2.524899 1.471050 0.000000 6 C 1.457068 2.439649 2.874889 2.467084 1.347257 7 H 1.089594 2.133749 3.468251 3.957627 3.392362 8 H 2.130320 1.090071 2.187581 3.495838 3.921994 9 H 3.440150 3.922427 3.496807 2.186023 1.090563 10 H 2.183845 3.395033 3.961854 3.468316 2.134380 11 C 4.214342 3.777948 2.484419 1.345673 2.439701 12 H 4.921459 4.224014 2.776731 2.148249 3.454151 13 H 4.872222 4.660452 3.484784 2.138670 2.698066 14 C 3.678151 2.444578 1.348835 2.487958 3.782917 15 H 4.603134 3.454053 2.147600 2.779715 4.226578 16 H 4.041787 2.698881 2.137876 3.485595 4.662380 17 S 4.744784 3.869225 3.007856 3.393475 4.435503 18 O 5.079454 4.396677 3.267837 3.020979 4.045047 19 O 4.460652 3.715328 3.395552 4.004019 4.731939 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130746 4.305521 5.012327 0.000000 10 H 1.088418 2.458709 4.305943 2.494591 0.000000 11 C 3.673877 5.301810 4.656648 2.634454 4.571600 12 H 4.604411 6.005643 4.929450 3.716482 5.563412 13 H 4.040594 5.931869 5.611195 2.431125 4.760605 14 C 4.223111 4.575880 2.641468 4.659526 5.309316 15 H 4.925828 5.562134 3.719015 4.930321 6.008970 16 H 4.877516 4.761399 2.435126 5.611956 5.935761 17 S 4.992720 5.593016 4.161147 5.060040 5.941566 18 O 4.926627 6.049212 4.962060 4.396858 5.827591 19 O 4.929554 5.096591 3.830016 5.462422 5.774640 11 12 13 14 15 11 C 0.000000 12 H 1.082037 0.000000 13 H 1.081327 1.800432 0.000000 14 C 2.940551 2.702983 4.021283 0.000000 15 H 2.707994 2.094370 3.732661 1.080846 0.000000 16 H 4.020939 3.728199 5.101471 1.080495 1.801768 17 S 3.474801 3.242670 4.240440 2.689845 2.766743 18 O 2.635702 2.420336 3.152940 3.172729 2.934517 19 O 4.460870 4.450786 5.219987 3.323745 3.772671 16 17 18 19 16 H 0.000000 17 S 3.115888 0.000000 18 O 3.933183 1.415351 0.000000 19 O 3.468092 1.411275 2.620416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376791 0.7496792 0.6477592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0531833519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.109309250470E-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=6.45D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109998 -0.000124775 -0.000252458 2 6 -0.000001606 0.000070484 -0.000051925 3 6 0.000384590 0.000257529 0.000261088 4 6 0.000614303 0.000236562 0.000332038 5 6 0.000642110 0.000067739 0.000332127 6 6 0.000223684 -0.000100889 -0.000003828 7 1 -0.000043408 -0.000015720 -0.000044593 8 1 -0.000018469 0.000009644 -0.000014084 9 1 0.000079725 0.000001261 0.000050174 10 1 0.000013664 -0.000020109 -0.000006179 11 6 0.000863771 0.000401125 0.000493534 12 1 0.000064808 0.000039466 0.000025830 13 1 0.000101755 0.000027708 0.000075994 14 6 0.000587382 0.000478287 0.000593894 15 1 0.000055829 0.000049356 0.000042188 16 1 0.000046030 0.000048551 0.000064717 17 16 -0.001398645 -0.000741217 -0.001161541 18 8 -0.001845898 -0.000353600 -0.000342057 19 8 -0.000259623 -0.000331403 -0.000394920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845898 RMS 0.000448789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.98704 # 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 2.543110 -1.186204 -0.246759 2 6 0 1.478241 -1.390494 0.553375 3 6 0 0.584237 -0.293751 0.958391 4 6 0 0.892604 1.060798 0.433355 5 6 0 2.066648 1.194400 -0.443158 6 6 0 2.844898 0.142437 -0.763515 7 1 0 3.207588 -1.998989 -0.538349 8 1 0 1.236436 -2.381797 0.936946 9 1 0 2.273737 2.194187 -0.826369 10 1 0 3.711844 0.242430 -1.413977 11 6 0 0.128491 2.135122 0.701829 12 1 0 -0.757481 2.109302 1.322417 13 1 0 0.322650 3.117279 0.293425 14 6 0 -0.476536 -0.544048 1.752335 15 1 0 -1.120363 0.224116 2.156669 16 1 0 -0.710484 -1.530147 2.126739 17 16 0 -2.123434 -0.310216 -0.386058 18 8 0 -2.004876 1.093283 -0.517110 19 8 0 -1.813685 -1.436689 -1.176956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869798 2.523135 1.485112 0.000000 5 C 2.435747 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875031 2.467253 1.347193 7 H 1.089576 2.133722 3.468435 3.957987 3.392425 8 H 2.130257 1.090082 2.187638 3.496182 3.922133 9 H 3.440284 3.922556 3.497087 2.186093 1.090555 10 H 2.183880 3.394981 3.962013 3.468498 2.134340 11 C 4.214428 3.778072 2.484543 1.345406 2.439755 12 H 4.921034 4.223559 2.776219 2.147690 3.453984 13 H 4.872597 4.660792 3.485074 2.138584 2.698434 14 C 3.677907 2.444408 1.348420 2.487927 3.782879 15 H 4.602880 3.454021 2.147026 2.778827 4.225824 16 H 4.041987 2.699165 2.137759 3.485747 4.662616 17 S 4.750094 3.875771 3.023127 3.412858 4.452406 18 O 5.094440 4.409897 3.287016 3.049561 4.073450 19 O 4.462026 3.719268 3.408232 4.019271 4.745321 6 7 8 9 10 6 C 0.000000 7 H 2.183564 0.000000 8 H 3.442451 2.491681 0.000000 9 H 2.130693 4.305550 5.012475 0.000000 10 H 1.088437 2.458650 4.305932 2.494552 0.000000 11 C 3.673811 5.301863 4.656756 2.634570 4.571579 12 H 4.603999 6.005188 4.928922 3.716554 5.563087 13 H 4.040858 5.932193 5.611503 2.431620 4.760947 14 C 4.222876 4.575681 2.641298 4.659576 5.309106 15 H 4.925184 5.562058 3.719276 4.929463 6.008334 16 H 4.877688 4.761701 2.435449 5.612226 5.935965 17 S 5.003168 5.594188 4.162994 5.079470 5.950840 18 O 4.948245 6.060724 4.969564 4.428787 5.848863 19 O 4.936291 5.092856 3.829498 5.478429 5.779887 11 12 13 14 15 11 C 0.000000 12 H 1.082009 0.000000 13 H 1.081261 1.800424 0.000000 14 C 2.940675 2.702597 4.021497 0.000000 15 H 2.707053 2.093224 3.731536 1.080776 0.000000 16 H 4.021000 3.727564 5.101664 1.080417 1.801760 17 S 3.497762 3.261714 4.265295 2.709184 2.785161 18 O 2.668800 2.443797 3.189185 3.188582 2.947355 19 O 4.478807 4.465029 5.240665 3.341485 3.788406 16 17 18 19 16 H 0.000000 17 S 3.130305 0.000000 18 O 3.943066 1.414581 0.000000 19 O 3.484277 1.410817 2.621585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320637 0.7452842 0.6444603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6683591029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000513 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) = -0.111459217766E-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 -0.000098474 -0.000110640 -0.000226096 2 6 -0.000015416 0.000067413 -0.000062952 3 6 0.000347032 0.000239760 0.000221751 4 6 0.000569200 0.000218433 0.000293860 5 6 0.000610111 0.000061091 0.000314000 6 6 0.000226462 -0.000090060 0.000020306 7 1 -0.000040488 -0.000013083 -0.000039723 8 1 -0.000019438 0.000009835 -0.000015581 9 1 0.000075655 -0.000000387 0.000048073 10 1 0.000015726 -0.000018287 -0.000001884 11 6 0.000783420 0.000364950 0.000415055 12 1 0.000059902 0.000037283 0.000022621 13 1 0.000091197 0.000024686 0.000063361 14 6 0.000514512 0.000442505 0.000501406 15 1 0.000051277 0.000046130 0.000038287 16 1 0.000038342 0.000044290 0.000053440 17 16 -0.001282079 -0.000700283 -0.000984716 18 8 -0.001691370 -0.000344628 -0.000280934 19 8 -0.000235569 -0.000279007 -0.000380275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691370 RMS 0.000406446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888492 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.25285 # 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 2.541603 -1.188001 -0.250116 2 6 0 1.477978 -1.389570 0.552232 3 6 0 0.589233 -0.290049 0.961776 4 6 0 0.901148 1.064413 0.437789 5 6 0 2.076006 1.195552 -0.438270 6 6 0 2.848737 0.140978 -0.763137 7 1 0 3.201436 -2.003002 -0.545977 8 1 0 1.232749 -2.380764 0.933935 9 1 0 2.287759 2.195718 -0.817902 10 1 0 3.715449 0.239011 -1.414241 11 6 0 0.140618 2.140549 0.708015 12 1 0 -0.747550 2.115273 1.325439 13 1 0 0.339364 3.123463 0.303818 14 6 0 -0.468720 -0.537229 1.759827 15 1 0 -1.111707 0.232559 2.162252 16 1 0 -0.704123 -1.522295 2.135827 17 16 0 -2.130799 -0.314442 -0.391474 18 8 0 -2.024267 1.089549 -0.520144 19 8 0 -1.816379 -1.439784 -1.181412 --------------------------------------------------------------------- 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 2.870135 2.523462 1.485402 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467399 1.347137 7 H 1.089560 2.133699 3.468593 3.958302 3.392484 8 H 2.130201 1.090092 2.187689 3.496479 3.922253 9 H 3.440403 3.922665 3.497324 2.186161 1.090546 10 H 2.183911 3.394933 3.962144 3.468658 2.134306 11 C 4.214497 3.778166 2.484643 1.345175 2.439818 12 H 4.920622 4.223120 2.775754 2.147192 3.453841 13 H 4.872928 4.661075 3.485313 2.138513 2.698789 14 C 3.677692 2.444260 1.348054 2.487887 3.782829 15 H 4.602627 3.453973 2.146499 2.778010 4.225113 16 H 4.042179 2.699436 2.137662 3.485870 4.662809 17 S 4.755463 3.881978 3.038166 3.432437 4.469841 18 O 5.109533 4.422866 3.306019 3.078363 4.102460 19 O 4.463487 3.723013 3.420835 4.034571 4.758982 6 7 8 9 10 6 C 0.000000 7 H 2.183622 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130646 4.305578 5.012601 0.000000 10 H 1.088456 2.458600 4.305921 2.494518 0.000000 11 C 3.673755 5.301897 4.656830 2.634706 4.571567 12 H 4.603615 6.004738 4.928409 3.716649 5.562783 13 H 4.041109 5.932475 5.611747 2.432120 4.761275 14 C 4.222657 4.575508 2.641159 4.659599 5.308910 15 H 4.924571 5.561963 3.719502 4.928659 6.007726 16 H 4.877836 4.761990 2.435773 5.612441 5.936143 17 S 5.014113 5.595341 4.164115 5.099647 5.960787 18 O 4.970413 6.072275 4.976503 4.461596 5.870874 19 O 4.943386 5.089151 3.828488 5.494812 5.785644 11 12 13 14 15 11 C 0.000000 12 H 1.081986 0.000000 13 H 1.081201 1.800427 0.000000 14 C 2.940765 2.702259 4.021645 0.000000 15 H 2.706206 2.092243 3.730511 1.080717 0.000000 16 H 4.021027 3.726998 5.101783 1.080345 1.801758 17 S 3.520681 3.280958 4.290027 2.727680 2.803440 18 O 2.701796 2.467447 3.225286 3.203811 2.960143 19 O 4.496505 4.479411 5.260833 3.358821 3.804390 16 17 18 19 16 H 0.000000 17 S 3.143495 0.000000 18 O 3.952049 1.413894 0.000000 19 O 3.499714 1.410410 2.622598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268490 0.7409001 0.6411051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892465658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000516 0.000267 0.000277 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) = -0.113409341661E-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 -0.000086053 -0.000097159 -0.000200652 2 6 -0.000027935 0.000063981 -0.000073204 3 6 0.000311042 0.000222213 0.000184960 4 6 0.000525485 0.000201326 0.000257802 5 6 0.000577292 0.000054785 0.000295096 6 6 0.000228456 -0.000080580 0.000041832 7 1 -0.000037318 -0.000010661 -0.000035057 8 1 -0.000020219 0.000010107 -0.000017061 9 1 0.000071379 -0.000001946 0.000045719 10 1 0.000017522 -0.000016677 0.000001979 11 6 0.000711472 0.000332601 0.000347758 12 1 0.000055294 0.000035103 0.000019389 13 1 0.000082085 0.000021955 0.000053028 14 6 0.000450697 0.000408668 0.000421598 15 1 0.000047100 0.000042866 0.000034477 16 1 0.000031844 0.000040478 0.000043904 17 16 -0.001174030 -0.000658495 -0.000832410 18 8 -0.001549944 -0.000334698 -0.000226294 19 8 -0.000214169 -0.000233867 -0.000362864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549944 RMS 0.000368466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208796 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51866 # 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 2.540158 -1.189762 -0.253373 2 6 0 1.477486 -1.388609 0.550802 3 6 0 0.594153 -0.286258 0.964865 4 6 0 0.909829 1.068063 0.442056 5 6 0 2.085729 1.196710 -0.433212 6 6 0 2.852991 0.139538 -0.762372 7 1 0 3.195303 -2.006995 -0.553413 8 1 0 1.228538 -2.379712 0.930359 9 1 0 2.302346 2.197226 -0.809133 10 1 0 3.719726 0.235614 -1.413765 11 6 0 0.152743 2.146014 0.713716 12 1 0 -0.737450 2.121499 1.328215 13 1 0 0.355977 3.129538 0.313398 14 6 0 -0.461200 -0.530300 1.766769 15 1 0 -1.102950 0.241181 2.167790 16 1 0 -0.698305 -1.514394 2.144053 17 16 0 -2.138226 -0.318837 -0.396506 18 8 0 -2.043837 1.085621 -0.522809 19 8 0 -1.819078 -1.442650 -1.186080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870430 2.523747 1.485654 0.000000 5 C 2.436001 2.832334 2.525591 1.471524 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 1.089544 2.133679 3.468729 3.958577 3.392540 8 H 2.130152 1.090102 2.187735 3.496737 3.922358 9 H 3.440511 3.922758 3.497525 2.186226 1.090537 10 H 2.183938 3.394888 3.962252 3.468799 2.134277 11 C 4.214548 3.778233 2.484726 1.344975 2.439889 12 H 4.920222 4.222697 2.775335 2.146750 3.453723 13 H 4.873216 4.661308 3.485512 2.138453 2.699128 14 C 3.677501 2.444130 1.347730 2.487841 3.782767 15 H 4.602376 3.453914 2.146015 2.777260 4.224443 16 H 4.042361 2.699692 2.137581 3.485969 4.662963 17 S 4.760912 3.887824 3.052915 3.452147 4.487764 18 O 5.124742 4.435557 3.324788 3.107317 4.132031 19 O 4.465068 3.726528 3.433291 4.049869 4.772897 6 7 8 9 10 6 C 0.000000 7 H 2.183676 0.000000 8 H 3.442499 2.491718 0.000000 9 H 2.130605 4.305605 5.012709 0.000000 10 H 1.088473 2.458560 4.305910 2.494488 0.000000 11 C 3.673707 5.301912 4.656873 2.634860 4.571562 12 H 4.603259 6.004293 4.927910 3.716766 5.562503 13 H 4.041344 5.932714 5.611937 2.432619 4.761586 14 C 4.222452 4.575356 2.641045 4.659598 5.308725 15 H 4.923987 5.561854 3.719698 4.927902 6.007144 16 H 4.877961 4.762264 2.436094 5.612605 5.936295 17 S 5.025556 5.596519 4.164478 5.120500 5.971419 18 O 4.993134 6.083896 4.982837 4.495214 5.893639 19 O 4.950866 5.085544 3.826925 5.511526 5.791956 11 12 13 14 15 11 C 0.000000 12 H 1.081967 0.000000 13 H 1.081146 1.800438 0.000000 14 C 2.940834 2.701977 4.021750 0.000000 15 H 2.705454 2.091428 3.729589 1.080669 0.000000 16 H 4.021036 3.726505 5.101854 1.080279 1.801762 17 S 3.543533 3.300315 4.314661 2.745340 2.821530 18 O 2.734665 2.491181 3.261280 3.218402 2.972822 19 O 4.513957 4.493857 5.280549 3.375726 3.820545 16 17 18 19 16 H 0.000000 17 S 3.155498 0.000000 18 O 3.960137 1.413281 0.000000 19 O 3.514407 1.410048 2.623470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220450 0.7365331 0.6376979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9163468618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000521 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) = -0.115180260590E-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=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 -0.000073522 -0.000084549 -0.000176874 2 6 -0.000038622 0.000060446 -0.000082100 3 6 0.000277395 0.000205229 0.000151450 4 6 0.000483825 0.000185242 0.000224486 5 6 0.000544484 0.000048959 0.000276369 6 6 0.000229320 -0.000072427 0.000060431 7 1 -0.000034069 -0.000008474 -0.000030739 8 1 -0.000020731 0.000010492 -0.000018410 9 1 0.000067039 -0.000003382 0.000043300 10 1 0.000018972 -0.000015282 0.000005369 11 6 0.000646493 0.000303284 0.000289868 12 1 0.000050932 0.000032909 0.000016171 13 1 0.000074097 0.000019460 0.000044514 14 6 0.000394898 0.000376879 0.000352891 15 1 0.000043281 0.000039612 0.000030803 16 1 0.000026371 0.000037078 0.000035856 17 16 -0.001074520 -0.000616351 -0.000702363 18 8 -0.001420352 -0.000323971 -0.000177603 19 8 -0.000195292 -0.000195155 -0.000343420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420352 RMS 0.000334433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621360 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78447 # 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 2.538802 -1.191479 -0.256507 2 6 0 1.476763 -1.387615 0.549069 3 6 0 0.598973 -0.282395 0.967630 4 6 0 0.918617 1.071740 0.446130 5 6 0 2.095796 1.197867 -0.427998 6 6 0 2.857670 0.138120 -0.761203 7 1 0 3.189241 -2.010946 -0.560610 8 1 0 1.223798 -2.378641 0.926189 9 1 0 2.317456 2.198698 -0.800093 10 1 0 3.724699 0.232243 -1.412518 11 6 0 0.164851 2.151510 0.718933 12 1 0 -0.727243 2.127946 1.330679 13 1 0 0.372510 3.135517 0.322225 14 6 0 -0.453971 -0.523280 1.773165 15 1 0 -1.094124 0.249962 2.173241 16 1 0 -0.693007 -1.506456 2.151448 17 16 0 -2.145704 -0.323383 -0.401167 18 8 0 -2.063561 1.081507 -0.525079 19 8 0 -1.821786 -1.445295 -1.190927 --------------------------------------------------------------------- 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 2.870690 2.523995 1.485872 0.000000 5 C 2.436111 2.832416 2.525754 1.471652 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 1.089530 2.133661 3.468847 3.958815 3.392593 8 H 2.130108 1.090112 2.187778 3.496959 3.922450 9 H 3.440608 3.922836 3.497693 2.186289 1.090528 10 H 2.183964 3.394846 3.962338 3.468923 2.134252 11 C 4.214582 3.778276 2.484795 1.344800 2.439967 12 H 4.919836 4.222289 2.774959 2.146358 3.453628 13 H 4.873463 4.661496 3.485678 2.138401 2.699451 14 C 3.677330 2.444017 1.347443 2.487792 3.782695 15 H 4.602128 3.453846 2.145572 2.776573 4.223809 16 H 4.042530 2.699934 2.137514 3.486049 4.663082 17 S 4.766457 3.893303 3.067334 3.471936 4.506134 18 O 5.140072 4.447949 3.343276 3.136355 4.162117 19 O 4.466799 3.729791 3.445545 4.065123 4.787047 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442516 2.491734 0.000000 9 H 2.130570 4.305632 5.012801 0.000000 10 H 1.088490 2.458528 4.305900 2.494463 0.000000 11 C 3.673665 5.301906 4.656887 2.635029 4.571563 12 H 4.602931 6.003853 4.927423 3.716906 5.562248 13 H 4.041562 5.932912 5.612076 2.433114 4.761880 14 C 4.222255 4.575222 2.640955 4.659575 5.308548 15 H 4.923429 5.561732 3.719873 4.927187 6.006583 16 H 4.878061 4.762523 2.436413 5.612723 5.936418 17 S 5.037496 5.597761 4.164073 5.141968 5.982740 18 O 5.016398 6.095610 4.988540 4.529576 5.917157 19 O 4.958747 5.082092 3.824774 5.528541 5.798856 11 12 13 14 15 11 C 0.000000 12 H 1.081952 0.000000 13 H 1.081096 1.800454 0.000000 14 C 2.940892 2.701753 4.021827 0.000000 15 H 2.704795 2.090774 3.728767 1.080629 0.000000 16 H 4.021037 3.726085 5.101891 1.080219 1.801770 17 S 3.566285 3.319690 4.339203 2.762180 2.839387 18 O 2.767362 2.514880 3.297169 3.232344 2.985332 19 O 4.531148 4.508278 5.299849 3.392178 3.836797 16 17 18 19 16 H 0.000000 17 S 3.166360 0.000000 18 O 3.967338 1.412734 0.000000 19 O 3.528365 1.409727 2.624221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176589 0.7321884 0.6342436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5501139300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000524 0.000276 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) = -0.116790387763E-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=1.82D-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 -0.000061466 -0.000072911 -0.000155211 2 6 -0.000047168 0.000056989 -0.000089303 3 6 0.000246565 0.000188987 0.000121594 4 6 0.000444598 0.000170141 0.000194225 5 6 0.000512308 0.000043671 0.000258492 6 6 0.000228815 -0.000065492 0.000076010 7 1 -0.000030872 -0.000006518 -0.000026838 8 1 -0.000020928 0.000010998 -0.000019560 9 1 0.000062739 -0.000004692 0.000040954 10 1 0.000020031 -0.000014084 0.000008285 11 6 0.000587250 0.000276424 0.000239716 12 1 0.000046778 0.000030700 0.000012984 13 1 0.000066986 0.000017160 0.000037436 14 6 0.000346125 0.000347075 0.000293842 15 1 0.000039789 0.000036405 0.000027309 16 1 0.000021768 0.000034040 0.000029071 17 16 -0.000983369 -0.000574327 -0.000591942 18 8 -0.001301232 -0.000312603 -0.000134387 19 8 -0.000178718 -0.000161964 -0.000322676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301232 RMS 0.000303902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007140218 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.05029 # 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 2.537553 -1.193146 -0.259508 2 6 0 1.475815 -1.386588 0.547029 3 6 0 0.603676 -0.278474 0.970056 4 6 0 0.927485 1.075433 0.449993 5 6 0 2.106192 1.199019 -0.422634 6 6 0 2.862778 0.136728 -0.759622 7 1 0 3.183293 -2.014840 -0.567542 8 1 0 1.218538 -2.377551 0.921415 9 1 0 2.333058 2.200128 -0.790795 10 1 0 3.730375 0.228903 -1.410486 11 6 0 0.176921 2.157024 0.723656 12 1 0 -0.716995 2.134573 1.332755 13 1 0 0.388966 3.141406 0.330338 14 6 0 -0.447028 -0.516185 1.779024 15 1 0 -1.085258 0.258875 2.178566 16 1 0 -0.688206 -1.498492 2.158046 17 16 0 -2.153226 -0.328059 -0.405473 18 8 0 -2.083410 1.077220 -0.526928 19 8 0 -1.824510 -1.447726 -1.195925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870916 2.524209 1.486062 0.000000 5 C 2.436213 2.832487 2.525890 1.471768 0.000000 6 C 1.457549 2.439568 2.875364 2.467731 1.347013 7 H 1.089517 2.133647 3.468947 3.959020 3.392644 8 H 2.130070 1.090121 2.187818 3.497149 3.922531 9 H 3.440696 3.922903 3.497831 2.186350 1.090518 10 H 2.183987 3.394807 3.962405 3.469033 2.134232 11 C 4.214598 3.778295 2.484851 1.344648 2.440050 12 H 4.919461 4.221891 2.774621 2.146011 3.453555 13 H 4.873672 4.661644 3.485816 2.138355 2.699759 14 C 3.677174 2.443919 1.347188 2.487742 3.782612 15 H 4.601883 3.453775 2.145167 2.775945 4.223206 16 H 4.042688 2.700164 2.137458 3.486114 4.663168 17 S 4.772115 3.898420 3.081403 3.491761 4.524920 18 O 5.155519 4.460025 3.361443 3.165417 4.192670 19 O 4.468700 3.732797 3.457559 4.080301 4.801422 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491750 0.000000 9 H 2.130539 4.305659 5.012880 0.000000 10 H 1.088505 2.458503 4.305891 2.494442 0.000000 11 C 3.673628 5.301879 4.656872 2.635213 4.571570 12 H 4.602631 6.003417 4.926942 3.717067 5.562019 13 H 4.041763 5.933070 5.612170 2.433605 4.762158 14 C 4.222065 4.575103 2.640887 4.659528 5.308373 15 H 4.922892 5.561602 3.720033 4.926505 6.006040 16 H 4.878137 4.762767 2.436734 5.612797 5.936512 17 S 5.049925 5.599100 4.162912 5.164005 5.994749 18 O 5.040184 6.107426 4.993596 4.564618 5.941415 19 O 4.967044 5.078836 3.822021 5.545840 5.806364 11 12 13 14 15 11 C 0.000000 12 H 1.081939 0.000000 13 H 1.081050 1.800473 0.000000 14 C 2.940946 2.701585 4.021884 0.000000 15 H 2.704225 2.090277 3.728038 1.080597 0.000000 16 H 4.021035 3.725735 5.101908 1.080163 1.801780 17 S 3.588893 3.338975 4.363639 2.778224 2.856975 18 O 2.799827 2.538406 3.332928 3.245628 2.997615 19 O 4.548048 4.522575 5.318749 3.408159 3.853073 16 17 18 19 16 H 0.000000 17 S 3.176134 0.000000 18 O 3.973660 1.412245 0.000000 19 O 3.541594 1.409440 2.624870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136961 0.7278698 0.6307472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1909455902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.118255919195E-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 -0.000050255 -0.000062269 -0.000135815 2 6 -0.000053476 0.000053694 -0.000094736 3 6 0.000218732 0.000173586 0.000095468 4 6 0.000407969 0.000155964 0.000167073 5 6 0.000481176 0.000038912 0.000241868 6 6 0.000226842 -0.000059610 0.000088677 7 1 -0.000027819 -0.000004772 -0.000023383 8 1 -0.000020799 0.000011618 -0.000020482 9 1 0.000058541 -0.000005892 0.000038770 10 1 0.000020692 -0.000013062 0.000010756 11 6 0.000532739 0.000251607 0.000195868 12 1 0.000042807 0.000028483 0.000009832 13 1 0.000060557 0.000015031 0.000031471 14 6 0.000303504 0.000319131 0.000243212 15 1 0.000036594 0.000033266 0.000024006 16 1 0.000017910 0.000031308 0.000023352 17 16 -0.000900199 -0.000532872 -0.000498461 18 8 -0.001191299 -0.000300704 -0.000096187 19 8 -0.000164217 -0.000133420 -0.000301287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191299 RMS 0.000276445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007782465 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.31610 # 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 2.536427 -1.194758 -0.262369 2 6 0 1.474655 -1.385531 0.544681 3 6 0 0.608255 -0.274506 0.972134 4 6 0 0.936413 1.079134 0.453633 5 6 0 2.116905 1.200161 -0.417117 6 6 0 2.868316 0.135362 -0.757625 7 1 0 3.177488 -2.018665 -0.574201 8 1 0 1.212781 -2.376438 0.916040 9 1 0 2.349130 2.201511 -0.781231 10 1 0 3.736755 0.225596 -1.407662 11 6 0 0.188920 2.162541 0.727865 12 1 0 -0.706787 2.141337 1.334354 13 1 0 0.405330 3.147202 0.337757 14 6 0 -0.440362 -0.509035 1.784354 15 1 0 -1.076377 0.267893 2.183731 16 1 0 -0.683875 -1.490515 2.163877 17 16 0 -2.160788 -0.332847 -0.409442 18 8 0 -2.103352 1.072772 -0.528332 19 8 0 -1.827258 -1.449950 -1.201047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472324 0.000000 4 C 2.871113 2.524394 1.486227 0.000000 5 C 2.436306 2.832550 2.526002 1.471874 0.000000 6 C 1.457617 2.439550 2.875401 2.467813 1.346983 7 H 1.089505 2.133634 3.469034 3.959194 3.392691 8 H 2.130036 1.090130 2.187857 3.497310 3.922603 9 H 3.440777 3.922960 3.497941 2.186410 1.090509 10 H 2.184008 3.394770 3.962454 3.469130 2.134215 11 C 4.214594 3.778290 2.484896 1.344514 2.440139 12 H 4.919095 4.221500 2.774317 2.145705 3.453505 13 H 4.873843 4.661753 3.485929 2.138313 2.700053 14 C 3.677032 2.443833 1.346960 2.487691 3.782517 15 H 4.601641 3.453702 2.144796 2.775369 4.222627 16 H 4.042831 2.700383 2.137412 3.486167 4.663222 17 S 4.777902 3.903196 3.095118 3.511587 4.544098 18 O 5.171071 4.471771 3.379255 3.194443 4.223643 19 O 4.470792 3.735551 3.469309 4.095377 4.816020 6 7 8 9 10 6 C 0.000000 7 H 2.183818 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130513 4.305685 5.012947 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 C 3.673594 5.301829 4.656826 2.635412 4.571582 12 H 4.602355 6.002982 4.926461 3.717250 5.561814 13 H 4.041948 5.933187 5.612218 2.434096 4.762421 14 C 4.221877 4.574997 2.640842 4.659458 5.308196 15 H 4.922371 5.561466 3.720184 4.925848 6.005508 16 H 4.878187 4.762997 2.437060 5.612828 5.936573 17 S 5.062839 5.600564 4.161026 5.186575 6.007438 18 O 5.064463 6.119342 4.997999 4.600283 5.966387 19 O 4.975766 5.075810 3.818674 5.563419 5.814497 11 12 13 14 15 11 C 0.000000 12 H 1.081929 0.000000 13 H 1.081007 1.800493 0.000000 14 C 2.941000 2.701473 4.021929 0.000000 15 H 2.703741 2.089936 3.727399 1.080571 0.000000 16 H 4.021035 3.725451 5.101912 1.080111 1.801791 17 S 3.611309 3.358055 4.387939 2.793502 2.874262 18 O 2.831984 2.561606 3.368509 3.258246 3.009617 19 O 4.564621 4.536635 5.337244 3.423656 3.869306 16 17 18 19 16 H 0.000000 17 S 3.184877 0.000000 18 O 3.979113 1.411807 0.000000 19 O 3.554108 1.409184 2.625434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101601 0.7235799 0.6272139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8391827261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000531 0.000282 0.000218 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) = -0.119590986110E-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=1.45D-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 -0.000040068 -0.000052576 -0.000118668 2 6 -0.000057628 0.000050595 -0.000098494 3 6 0.000193870 0.000159033 0.000072913 4 6 0.000373918 0.000142628 0.000142871 5 6 0.000451320 0.000034656 0.000226680 6 6 0.000223476 -0.000054613 0.000098714 7 1 -0.000024966 -0.000003207 -0.000020358 8 1 -0.000020358 0.000012329 -0.000021166 9 1 0.000054486 -0.000007009 0.000036797 10 1 0.000020966 -0.000012195 0.000012827 11 6 0.000482187 0.000228531 0.000157155 12 1 0.000038999 0.000026274 0.000006702 13 1 0.000054672 0.000013057 0.000026379 14 6 0.000266273 0.000292903 0.000199905 15 1 0.000033669 0.000030218 0.000020926 16 1 0.000014690 0.000028840 0.000018541 17 16 -0.000824522 -0.000492373 -0.000419368 18 8 -0.001089424 -0.000288363 -0.000062547 19 8 -0.000151561 -0.000108728 -0.000279810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089424 RMS 0.000251666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008564306 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.58191 # 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 2.535436 -1.196315 -0.265092 2 6 0 1.473298 -1.384442 0.542029 3 6 0 0.612706 -0.270506 0.973863 4 6 0 0.945382 1.082833 0.457043 5 6 0 2.127927 1.201294 -0.411435 6 6 0 2.874281 0.134023 -0.755209 7 1 0 3.171848 -2.022411 -0.580591 8 1 0 1.206558 -2.375298 0.910073 9 1 0 2.365660 2.202848 -0.771379 10 1 0 3.743834 0.222324 -1.404044 11 6 0 0.200811 2.168039 0.731531 12 1 0 -0.696703 2.148189 1.335374 13 1 0 0.421574 3.152898 0.344482 14 6 0 -0.433961 -0.501848 1.789168 15 1 0 -1.067502 0.276989 2.188706 16 1 0 -0.679985 -1.482539 2.168976 17 16 0 -2.168392 -0.337726 -0.413092 18 8 0 -2.123349 1.068176 -0.529268 19 8 0 -1.830039 -1.451970 -1.206270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.871283 2.524552 1.486372 0.000000 5 C 2.436392 2.832607 2.526092 1.471971 0.000000 6 C 1.457679 2.439531 2.875423 2.467883 1.346957 7 H 1.089493 2.133624 3.469108 3.959340 3.392736 8 H 2.130007 1.090139 2.187894 3.497444 3.922666 9 H 3.440851 3.923009 3.498027 2.186469 1.090499 10 H 2.184027 3.394736 3.962485 3.469216 2.134201 11 C 4.214570 3.778260 2.484931 1.344396 2.440234 12 H 4.918731 4.221111 2.774045 2.145435 3.453474 13 H 4.873977 4.661824 3.486022 2.138274 2.700335 14 C 3.676899 2.443760 1.346756 2.487640 3.782408 15 H 4.601403 3.453630 2.144456 2.774841 4.222066 16 H 4.042961 2.700594 2.137374 3.486210 4.663244 17 S 4.783835 3.907656 3.108484 3.531389 4.563654 18 O 5.186712 4.483177 3.396685 3.223373 4.254991 19 O 4.473091 3.738067 3.480782 4.110328 4.830845 6 7 8 9 10 6 C 0.000000 7 H 2.183860 0.000000 8 H 3.442551 2.491781 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305874 2.494415 0.000000 11 C 3.673562 5.301754 4.656749 2.635625 4.571597 12 H 4.602100 6.002542 4.925973 3.717454 5.561631 13 H 4.042116 5.933262 5.612223 2.434587 4.762670 14 C 4.221688 4.574902 2.640819 4.659362 5.308013 15 H 4.921862 5.561325 3.720332 4.925205 6.004981 16 H 4.878210 4.763213 2.437395 5.612817 5.936599 17 S 5.076233 5.602177 4.158455 5.209656 6.020803 18 O 5.089204 6.131352 5.001749 4.636518 5.992040 19 O 4.984923 5.073042 3.814756 5.581282 5.823267 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.080968 1.800514 0.000000 14 C 2.941059 2.701417 4.021968 0.000000 15 H 2.703340 2.089751 3.726844 1.080551 0.000000 16 H 4.021040 3.725232 5.101910 1.080063 1.801803 17 S 3.633476 3.376800 4.412063 2.808048 2.891226 18 O 2.863745 2.584306 3.403842 3.270191 3.021287 19 O 4.580818 4.550335 5.355316 3.438665 3.885438 16 17 18 19 16 H 0.000000 17 S 3.192652 0.000000 18 O 3.983712 1.411413 0.000000 19 O 3.565928 1.408955 2.625928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070545 0.7193202 0.6236485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4951186047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 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) = -0.120807902878E-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=2.05D-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 -0.000030931 -0.000043763 -0.000103600 2 6 -0.000059830 0.000047666 -0.000100795 3 6 0.000171809 0.000145317 0.000053649 4 6 0.000342335 0.000130080 0.000121343 5 6 0.000422832 0.000030850 0.000212960 6 6 0.000218885 -0.000050330 0.000106486 7 1 -0.000022329 -0.000001795 -0.000017733 8 1 -0.000019643 0.000013104 -0.000021639 9 1 0.000050580 -0.000008079 0.000035060 10 1 0.000020896 -0.000011461 0.000014562 11 6 0.000434998 0.000206958 0.000122611 12 1 0.000035368 0.000024086 0.000003605 13 1 0.000049229 0.000011226 0.000021976 14 6 0.000233801 0.000268263 0.000162973 15 1 0.000030987 0.000027281 0.000018089 16 1 0.000012017 0.000026595 0.000014503 17 16 -0.000755744 -0.000453166 -0.000352395 18 8 -0.000994703 -0.000275636 -0.000033005 19 8 -0.000140557 -0.000087196 -0.000258652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994703 RMS 0.000229225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009511509 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.84772 # 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 2.534592 -1.197812 -0.267680 2 6 0 1.471765 -1.383322 0.539078 3 6 0 0.617031 -0.266483 0.975247 4 6 0 0.954374 1.086520 0.460215 5 6 0 2.139255 1.202416 -0.405572 6 6 0 2.880673 0.132714 -0.752370 7 1 0 3.166393 -2.026069 -0.586723 8 1 0 1.199903 -2.374125 0.903524 9 1 0 2.382642 2.204141 -0.761207 10 1 0 3.751611 0.219091 -1.399629 11 6 0 0.212548 2.173497 0.734615 12 1 0 -0.686839 2.155078 1.335701 13 1 0 0.437655 3.158481 0.350500 14 6 0 -0.427811 -0.494642 1.793481 15 1 0 -1.058649 0.286133 2.193470 16 1 0 -0.676501 -1.474577 2.173377 17 16 0 -2.176042 -0.342679 -0.416437 18 8 0 -2.143362 1.063445 -0.529712 19 8 0 -1.832865 -1.453785 -1.211575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472462 0.000000 4 C 2.871426 2.524685 1.486498 0.000000 5 C 2.436472 2.832658 2.526162 1.472060 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 1.089482 2.133616 3.469170 3.959459 3.392778 8 H 2.129982 1.090147 2.187930 3.497552 3.922723 9 H 3.440921 3.923051 3.498090 2.186526 1.090489 10 H 2.184046 3.394703 3.962500 3.469292 2.134190 11 C 4.214523 3.778204 2.484957 1.344292 2.440333 12 H 4.918365 4.220718 2.773799 2.145198 3.453463 13 H 4.874072 4.661858 3.486096 2.138237 2.700607 14 C 3.676773 2.443699 1.346572 2.487590 3.782283 15 H 4.601166 3.453562 2.144144 2.774357 4.221515 16 H 4.043077 2.700797 2.137342 3.486243 4.663234 17 S 4.789932 3.911833 3.121514 3.551146 4.583582 18 O 5.202422 4.494232 3.413705 3.252147 4.286669 19 O 4.475617 3.740365 3.491972 4.125135 4.845904 6 7 8 9 10 6 C 0.000000 7 H 2.183900 0.000000 8 H 3.442560 2.491799 0.000000 9 H 2.130474 4.305738 5.013054 0.000000 10 H 1.088548 2.458463 4.305867 2.494410 0.000000 11 C 3.673528 5.301650 4.656636 2.635855 4.571615 12 H 4.601863 6.002092 4.925470 3.717680 5.561467 13 H 4.042267 5.933292 5.612182 2.435084 4.762905 14 C 4.221492 4.574816 2.640820 4.659238 5.307818 15 H 4.921359 5.561181 3.720482 4.924566 6.004453 16 H 4.878203 4.763416 2.437746 5.612762 5.936586 17 S 5.090110 5.603964 4.155246 5.233236 6.034842 18 O 5.114369 6.143440 5.004845 4.673274 6.018338 19 O 4.994527 5.070556 3.810296 5.599443 5.832689 11 12 13 14 15 11 C 0.000000 12 H 1.081915 0.000000 13 H 1.080931 1.800535 0.000000 14 C 2.941126 2.701421 4.022006 0.000000 15 H 2.703025 2.089729 3.726372 1.080536 0.000000 16 H 4.021055 3.725077 5.101906 1.080018 1.801815 17 S 3.655329 3.395071 4.435959 2.821904 2.907849 18 O 2.895005 2.606316 3.438837 3.281460 3.032579 19 O 4.596580 4.563539 5.372927 3.453186 3.901418 16 17 18 19 16 H 0.000000 17 S 3.199523 0.000000 18 O 3.987471 1.411059 0.000000 19 O 3.577081 1.408748 2.626366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043835 0.7150915 0.6200559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1590187809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000534 0.000284 0.000185 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) = -0.121917462718E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022770 -0.000035714 -0.000090401 2 6 -0.000060358 0.000044877 -0.000101899 3 6 0.000152309 0.000132367 0.000037293 4 6 0.000313048 0.000118276 0.000102157 5 6 0.000395721 0.000027465 0.000200660 6 6 0.000213316 -0.000046665 0.000112404 7 1 -0.000019909 -0.000000512 -0.000015458 8 1 -0.000018697 0.000013929 -0.000021940 9 1 0.000046820 -0.000009125 0.000033558 10 1 0.000020526 -0.000010840 0.000016030 11 6 0.000390759 0.000186708 0.000091502 12 1 0.000031934 0.000021935 0.000000541 13 1 0.000044150 0.000009526 0.000018120 14 6 0.000205534 0.000245107 0.000131598 15 1 0.000028532 0.000024471 0.000015503 16 1 0.000009815 0.000024539 0.000011131 17 16 -0.000693264 -0.000415489 -0.000295545 18 8 -0.000906440 -0.000262570 -0.000007111 19 8 -0.000131027 -0.000068283 -0.000238144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906440 RMS 0.000208840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010649369 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.11354 # 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 2.533907 -1.199247 -0.270137 2 6 0 1.470075 -1.382173 0.535832 3 6 0 0.621233 -0.262451 0.976288 4 6 0 0.963373 1.090184 0.463141 5 6 0 2.150889 1.203527 -0.399508 6 6 0 2.887494 0.131437 -0.749102 7 1 0 3.161140 -2.029631 -0.592612 8 1 0 1.192851 -2.372917 0.896399 9 1 0 2.400077 2.205392 -0.750671 10 1 0 3.760086 0.215903 -1.394403 11 6 0 0.224078 2.178890 0.737067 12 1 0 -0.677297 2.161953 1.335206 13 1 0 0.453522 3.163933 0.355776 14 6 0 -0.421894 -0.487438 1.797309 15 1 0 -1.049828 0.295296 2.198006 16 1 0 -0.673388 -1.466645 2.177116 17 16 0 -2.183743 -0.347688 -0.419493 18 8 0 -2.163348 1.058596 -0.529639 19 8 0 -1.835752 -1.455393 -1.216947 --------------------------------------------------------------------- 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 2.871545 2.524794 1.486607 0.000000 5 C 2.436547 2.832704 2.526213 1.472143 0.000000 6 C 1.457790 2.439497 2.875423 2.467989 1.346915 7 H 1.089472 2.133609 3.469222 3.959551 3.392817 8 H 2.129962 1.090154 2.187966 3.497634 3.922775 9 H 3.440986 3.923087 3.498131 2.186583 1.090478 10 H 2.184064 3.394672 3.962499 3.469358 2.134182 11 C 4.214449 3.778118 2.484976 1.344199 2.440437 12 H 4.917989 4.220312 2.773578 2.144990 3.453469 13 H 4.874127 4.661855 3.486154 2.138202 2.700870 14 C 3.676651 2.443650 1.346406 2.487541 3.782140 15 H 4.600929 3.453497 2.143857 2.773911 4.220966 16 H 4.043178 2.700997 2.137315 3.486269 4.663191 17 S 4.796216 3.915762 3.134224 3.570834 4.603879 18 O 5.218180 4.504925 3.430288 3.280700 4.318632 19 O 4.478391 3.742471 3.502880 4.139778 4.861210 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442568 2.491819 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305863 2.494410 0.000000 11 C 3.673492 5.301512 4.656485 2.636102 4.571634 12 H 4.601637 6.001621 4.924941 3.717929 5.561317 13 H 4.042401 5.933275 5.612093 2.435590 4.763127 14 C 4.221287 4.574737 2.640846 4.659083 5.307605 15 H 4.920854 5.561034 3.720639 4.923922 6.003914 16 H 4.878166 4.763608 2.438117 5.612662 5.936531 17 S 5.104473 5.605951 4.151447 5.257309 6.049561 18 O 5.139922 6.155591 5.007289 4.710503 6.045248 19 O 5.004594 5.068380 3.805328 5.617918 5.842784 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.080897 1.800556 0.000000 14 C 2.941207 2.701489 4.022050 0.000000 15 H 2.702796 2.089883 3.725984 1.080525 0.000000 16 H 4.021083 3.724990 5.101908 1.079976 1.801827 17 S 3.676796 3.412718 4.459562 2.835110 2.924123 18 O 2.925646 2.627430 3.473387 3.292047 3.043452 19 O 4.611842 4.576100 5.390029 3.467228 3.917205 16 17 18 19 16 H 0.000000 17 S 3.205560 0.000000 18 O 3.990407 1.410739 0.000000 19 O 3.587602 1.408560 2.626758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021532 0.7108937 0.6164408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8311484218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.122929243435E-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=2.08D-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 -0.000015475 -0.000028345 -0.000078814 2 6 -0.000059489 0.000042181 -0.000102094 3 6 0.000135095 0.000120135 0.000023453 4 6 0.000285878 0.000107198 0.000084972 5 6 0.000369935 0.000024469 0.000189690 6 6 0.000207051 -0.000043516 0.000116871 7 1 -0.000017683 0.000000662 -0.000013487 8 1 -0.000017565 0.000014791 -0.000022111 9 1 0.000043193 -0.000010174 0.000032283 10 1 0.000019900 -0.000010323 0.000017299 11 6 0.000349167 0.000167635 0.000063244 12 1 0.000028731 0.000019830 -0.000002492 13 1 0.000039389 0.000007956 0.000014706 14 6 0.000180999 0.000223341 0.000105052 15 1 0.000026298 0.000021797 0.000013175 16 1 0.000008021 0.000022646 0.000008327 17 16 -0.000636491 -0.000379518 -0.000247119 18 8 -0.000824136 -0.000249228 0.000015550 19 8 -0.000122819 -0.000051535 -0.000218506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824136 RMS 0.000190284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012011153 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37935 # 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 2.533397 -1.200617 -0.272466 2 6 0 1.468251 -1.380998 0.532291 3 6 0 0.625316 -0.258424 0.976988 4 6 0 0.972357 1.093814 0.465809 5 6 0 2.162828 1.204627 -0.393219 6 6 0 2.894748 0.130196 -0.745391 7 1 0 3.156112 -2.033087 -0.598271 8 1 0 1.185437 -2.371674 0.888697 9 1 0 2.417962 2.206605 -0.739724 10 1 0 3.769267 0.212767 -1.388344 11 6 0 0.235340 2.184189 0.738823 12 1 0 -0.668185 2.168756 1.333750 13 1 0 0.469109 3.169233 0.360262 14 6 0 -0.416191 -0.480258 1.800671 15 1 0 -1.041045 0.304447 2.202307 16 1 0 -0.670603 -1.458762 2.180233 17 16 0 -2.191502 -0.352734 -0.422268 18 8 0 -2.183262 1.053646 -0.529019 19 8 0 -1.838715 -1.456786 -1.222375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472571 0.000000 4 C 2.871639 2.524881 1.486703 0.000000 5 C 2.436617 2.832747 2.526247 1.472219 0.000000 6 C 1.457840 2.439482 2.875402 2.468026 1.346898 7 H 1.089463 2.133604 3.469265 3.959616 3.392853 8 H 2.129946 1.090160 2.188003 3.497691 3.922821 9 H 3.441049 3.923119 3.498149 2.186639 1.090468 10 H 2.184082 3.394643 3.962479 3.469414 2.134176 11 C 4.214343 3.778000 2.484987 1.344116 2.440547 12 H 4.917594 4.219887 2.773378 2.144808 3.453491 13 H 4.874138 4.661811 3.486199 2.138169 2.701128 14 C 3.676531 2.443612 1.346255 2.487493 3.781974 15 H 4.600690 3.453439 2.143592 2.773501 4.220411 16 H 4.043264 2.701196 2.137292 3.486288 4.663113 17 S 4.802709 3.919477 3.146630 3.590430 4.624544 18 O 5.233965 4.515242 3.446403 3.308961 4.350831 19 O 4.481440 3.744411 3.513505 4.154232 4.876777 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442578 2.491842 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458462 4.305860 2.494418 0.000000 11 C 3.673449 5.301334 4.656289 2.636370 4.571650 12 H 4.601418 6.001120 4.924377 3.718203 5.561175 13 H 4.042516 5.933204 5.611953 2.436114 4.763335 14 C 4.221067 4.574664 2.640901 4.658891 5.307369 15 H 4.920340 5.560883 3.720808 4.923259 6.003356 16 H 4.878093 4.763789 2.438515 5.612512 5.936430 17 S 5.119334 5.608167 4.147103 5.281871 6.064971 18 O 5.165826 6.167789 5.009078 4.748155 6.072736 19 O 5.015147 5.066549 3.799886 5.636726 5.853581 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.080865 1.800575 0.000000 14 C 2.941308 2.701628 4.022104 0.000000 15 H 2.702660 2.090231 3.725681 1.080516 0.000000 16 H 4.021130 3.724973 5.101919 1.079936 1.801838 17 S 3.697793 3.429578 4.482796 2.847709 2.940039 18 O 2.955535 2.647420 3.507364 3.301947 3.053866 19 O 4.626521 4.587860 5.406555 3.480802 3.932768 16 17 18 19 16 H 0.000000 17 S 3.210832 0.000000 18 O 3.992540 1.410450 0.000000 19 O 3.597530 1.408390 2.627113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003729 0.7067269 0.6128078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5118049130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000535 0.000282 0.000148 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) = -0.123851892438E-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=2.09D-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= 31 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 -0.000008909 -0.000021558 -0.000068586 2 6 -0.000057489 0.000039544 -0.000101649 3 6 0.000119898 0.000108567 0.000011769 4 6 0.000260652 0.000096874 0.000069487 5 6 0.000345413 0.000021851 0.000179966 6 6 0.000200359 -0.000040844 0.000120241 7 1 -0.000015635 0.000001735 -0.000011785 8 1 -0.000016283 0.000015687 -0.000022198 9 1 0.000039685 -0.000011240 0.000031222 10 1 0.000019056 -0.000009901 0.000018438 11 6 0.000310022 0.000149587 0.000037365 12 1 0.000025814 0.000017780 -0.000005495 13 1 0.000034914 0.000006512 0.000011659 14 6 0.000159782 0.000202898 0.000082679 15 1 0.000024265 0.000019265 0.000011091 16 1 0.000006581 0.000020892 0.000006017 17 16 -0.000584876 -0.000345417 -0.000205711 18 8 -0.000747441 -0.000235653 0.000035365 19 8 -0.000115807 -0.000036579 -0.000199876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747441 RMS 0.000173382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013629051 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64515 # 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 2.533078 -1.201919 -0.274669 2 6 0 1.466312 -1.379800 0.528453 3 6 0 0.629285 -0.254418 0.977347 4 6 0 0.981303 1.097393 0.468204 5 6 0 2.175071 1.205715 -0.386677 6 6 0 2.902447 0.128997 -0.741216 7 1 0 3.151333 -2.036426 -0.603711 8 1 0 1.177693 -2.370398 0.880411 9 1 0 2.436299 2.207783 -0.728315 10 1 0 3.779170 0.209696 -1.381417 11 6 0 0.246265 2.189362 0.739810 12 1 0 -0.659622 2.175428 1.331178 13 1 0 0.484339 3.174354 0.363891 14 6 0 -0.410680 -0.473126 1.803584 15 1 0 -1.032298 0.313550 2.206367 16 1 0 -0.668103 -1.450949 2.182764 17 16 0 -2.199327 -0.357798 -0.424768 18 8 0 -2.203051 1.048614 -0.527821 19 8 0 -1.841772 -1.457952 -1.227846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472618 0.000000 4 C 2.871707 2.524945 1.486787 0.000000 5 C 2.436682 2.832788 2.526263 1.472290 0.000000 6 C 1.457888 2.439469 2.875366 2.468052 1.346883 7 H 1.089454 2.133600 3.469297 3.959653 3.392885 8 H 2.129935 1.090165 2.188040 3.497721 3.922864 9 H 3.441109 3.923148 3.498144 2.186695 1.090457 10 H 2.184100 3.394615 3.962442 3.469462 2.134173 11 C 4.214199 3.777844 2.484992 1.344042 2.440662 12 H 4.917169 4.219432 2.773198 2.144649 3.453528 13 H 4.874101 4.661724 3.486232 2.138136 2.701383 14 C 3.676410 2.443587 1.346116 2.487446 3.781781 15 H 4.600446 3.453388 2.143347 2.773123 4.219841 16 H 4.043334 2.701395 2.137272 3.486302 4.662996 17 S 4.809441 3.923013 3.158743 3.609901 4.645577 18 O 5.249753 4.525167 3.462015 3.336849 4.383213 19 O 4.484798 3.746214 3.523847 4.168469 4.892619 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442589 2.491869 0.000000 9 H 2.130449 4.305823 5.013165 0.000000 10 H 1.088584 2.458469 4.305860 2.494433 0.000000 11 C 3.673397 5.301109 4.656043 2.636661 4.571663 12 H 4.601199 6.000574 4.923764 3.718505 5.561038 13 H 4.042612 5.933072 5.611756 2.436662 4.763530 14 C 4.220826 4.574595 2.640988 4.658656 5.307101 15 H 4.919809 5.560729 3.720994 4.922565 6.002767 16 H 4.877982 4.763960 2.438949 5.612308 5.936275 17 S 5.134705 5.610648 4.142259 5.306917 6.081090 18 O 5.192046 6.180021 5.010209 4.786172 6.100769 19 O 5.026214 5.065104 3.794005 5.655885 5.865120 11 12 13 14 15 11 C 0.000000 12 H 1.081915 0.000000 13 H 1.080835 1.800595 0.000000 14 C 2.941434 2.701848 4.022175 0.000000 15 H 2.702625 2.090797 3.725467 1.080511 0.000000 16 H 4.021199 3.725034 5.101945 1.079898 1.801847 17 S 3.718224 3.445471 4.505568 2.859740 2.955594 18 O 2.984518 2.666038 3.540620 3.311154 3.063783 19 O 4.640525 4.598645 5.422424 3.493920 3.948074 16 17 18 19 16 H 0.000000 17 S 3.215408 0.000000 18 O 3.993889 1.410187 0.000000 19 O 3.606911 1.408233 2.627438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990554 0.7025912 0.6091623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2013551267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.124693374532E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000002957 -0.000015278 -0.000059498 2 6 -0.000054574 0.000036932 -0.000100806 3 6 0.000106467 0.000097623 0.000001887 4 6 0.000237213 0.000087360 0.000055430 5 6 0.000322089 0.000019607 0.000171418 6 6 0.000193480 -0.000038616 0.000122825 7 1 -0.000013733 0.000002719 -0.000010304 8 1 -0.000014885 0.000016621 -0.000022242 9 1 0.000036275 -0.000012335 0.000030367 10 1 0.000018019 -0.000009572 0.000019507 11 6 0.000273227 0.000132435 0.000013522 12 1 0.000023238 0.000015783 -0.000008488 13 1 0.000030696 0.000005189 0.000008911 14 6 0.000141511 0.000183725 0.000063911 15 1 0.000022433 0.000016882 0.000009246 16 1 0.000005440 0.000019253 0.000004126 17 16 -0.000537936 -0.000313290 -0.000170139 18 8 -0.000676122 -0.000221897 0.000052685 19 8 -0.000109881 -0.000023141 -0.000182358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676122 RMS 0.000158007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015554780 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.91095 # 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 2.532974 -1.203148 -0.276744 2 6 0 1.464282 -1.378585 0.524313 3 6 0 0.633141 -0.250453 0.977361 4 6 0 0.990183 1.100905 0.470304 5 6 0 2.187617 1.206792 -0.379857 6 6 0 2.910601 0.127846 -0.736551 7 1 0 3.146838 -2.039634 -0.608939 8 1 0 1.169654 -2.369094 0.871526 9 1 0 2.455080 2.208930 -0.716389 10 1 0 3.789818 0.206705 -1.373572 11 6 0 0.256774 2.194372 0.739942 12 1 0 -0.651732 2.181904 1.327323 13 1 0 0.499119 3.179265 0.366582 14 6 0 -0.405339 -0.466071 1.806068 15 1 0 -1.023587 0.322568 2.210187 16 1 0 -0.665839 -1.443232 2.184747 17 16 0 -2.207220 -0.362859 -0.426996 18 8 0 -2.222659 1.043525 -0.526010 19 8 0 -1.844945 -1.458877 -1.233354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472661 0.000000 4 C 2.871749 2.524986 1.486860 0.000000 5 C 2.436743 2.832828 2.526262 1.472356 0.000000 6 C 1.457934 2.439458 2.875314 2.468066 1.346871 7 H 1.089445 2.133598 3.469321 3.959660 3.392914 8 H 2.129928 1.090169 2.188078 3.497725 3.922903 9 H 3.441168 3.923174 3.498116 2.186752 1.090445 10 H 2.184119 3.394588 3.962384 3.469499 2.134172 11 C 4.214010 3.777644 2.484992 1.343974 2.440783 12 H 4.916703 4.218937 2.773037 2.144511 3.453580 13 H 4.874011 4.661590 3.486255 2.138103 2.701638 14 C 3.676285 2.443575 1.345989 2.487400 3.781555 15 H 4.600192 3.453344 2.143120 2.772774 4.219244 16 H 4.043387 2.701598 2.137254 3.486310 4.662835 17 S 4.816441 3.926400 3.170569 3.629207 4.666972 18 O 5.265522 4.534681 3.477082 3.364267 4.415717 19 O 4.488504 3.747908 3.533901 4.182449 4.908747 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442603 2.491902 0.000000 9 H 2.130450 4.305853 5.013192 0.000000 10 H 1.088594 2.458481 4.305864 2.494457 0.000000 11 C 3.673332 5.300826 4.655737 2.636980 4.571669 12 H 4.600973 5.999969 4.923086 3.718841 5.560900 13 H 4.042686 5.932871 5.611494 2.437245 4.763711 14 C 4.220558 4.574529 2.641110 4.658371 5.306795 15 H 4.919250 5.560568 3.721204 4.921823 6.002135 16 H 4.877827 4.764124 2.439427 5.612042 5.936060 17 S 5.150603 5.613432 4.136958 5.332438 6.097940 18 O 5.218540 6.192273 5.010675 4.824486 6.129315 19 O 5.037829 5.064095 3.787719 5.675410 5.877446 11 12 13 14 15 11 C 0.000000 12 H 1.081922 0.000000 13 H 1.080806 1.800614 0.000000 14 C 2.941594 2.702162 4.022268 0.000000 15 H 2.702702 2.091616 3.725350 1.080507 0.000000 16 H 4.021298 3.725183 5.101992 1.079862 1.801854 17 S 3.737973 3.460202 4.527768 2.871237 2.970780 18 O 3.012419 2.683014 3.572980 3.319657 3.073163 19 O 4.653745 4.608265 5.437535 3.506595 3.963098 16 17 18 19 16 H 0.000000 17 S 3.219358 0.000000 18 O 3.994478 1.409950 0.000000 19 O 3.615791 1.408088 2.627740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982174 0.6984879 0.6055104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9002706985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000532 0.000275 0.000106 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) = -0.125461175232E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-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 0.000002460 -0.000009445 -0.000051350 2 6 -0.000050905 0.000034327 -0.000099774 3 6 0.000094595 0.000087282 -0.000006468 4 6 0.000215443 0.000078759 0.000042587 5 6 0.000299876 0.000017752 0.000163988 6 6 0.000186646 -0.000036816 0.000124886 7 1 -0.000011958 0.000003609 -0.000009021 8 1 -0.000013394 0.000017593 -0.000022278 9 1 0.000032950 -0.000013466 0.000029708 10 1 0.000016799 -0.000009333 0.000020567 11 6 0.000238709 0.000116021 -0.000008585 12 1 0.000021075 0.000013833 -0.000011492 13 1 0.000026729 0.000003986 0.000006417 14 6 0.000125849 0.000165778 0.000048220 15 1 0.000020786 0.000014647 0.000007616 16 1 0.000004555 0.000017713 0.000002598 17 16 -0.000495265 -0.000283218 -0.000139462 18 8 -0.000610006 -0.000208060 0.000067827 19 8 -0.000104945 -0.000010963 -0.000165983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610006 RMS 0.000144061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017850783 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.17675 # 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 2.533111 -1.204299 -0.278686 2 6 0 1.462183 -1.377363 0.519863 3 6 0 0.636886 -0.246551 0.977024 4 6 0 0.998962 1.104328 0.472082 5 6 0 2.200457 1.207857 -0.372732 6 6 0 2.919226 0.126752 -0.731366 7 1 0 3.142667 -2.042694 -0.613954 8 1 0 1.161356 -2.367770 0.862022 9 1 0 2.474292 2.210049 -0.703893 10 1 0 3.801234 0.203814 -1.364752 11 6 0 0.266776 2.199176 0.739120 12 1 0 -0.644650 2.188111 1.322009 13 1 0 0.513343 3.183928 0.368238 14 6 0 -0.400145 -0.459128 1.808136 15 1 0 -1.014908 0.331453 2.213769 16 1 0 -0.663761 -1.435645 2.186219 17 16 0 -2.215186 -0.367893 -0.428948 18 8 0 -2.242020 1.038407 -0.523548 19 8 0 -1.848254 -1.459541 -1.238886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472700 0.000000 4 C 2.871763 2.525005 1.486923 0.000000 5 C 2.436801 2.832867 2.526241 1.472419 0.000000 6 C 1.457979 2.439449 2.875244 2.468067 1.346861 7 H 1.089436 2.133597 3.469334 3.959633 3.392938 8 H 2.129927 1.090172 2.188119 3.497698 3.922940 9 H 3.441226 3.923197 3.498061 2.186810 1.090433 10 H 2.184139 3.394563 3.962303 3.469527 2.134173 11 C 4.213769 3.777394 2.484988 1.343912 2.440912 12 H 4.916181 4.218387 2.772892 2.144393 3.453647 13 H 4.873860 4.661402 3.486269 2.138070 2.701897 14 C 3.676152 2.443577 1.345872 2.487355 3.781290 15 H 4.599924 3.453310 2.142907 2.772450 4.218606 16 H 4.043423 2.701810 2.137237 3.486313 4.662625 17 S 4.823741 3.929671 3.182106 3.648293 4.688715 18 O 5.281247 4.543762 3.491552 3.391105 4.448265 19 O 4.492604 3.749525 3.543659 4.196126 4.925169 6 7 8 9 10 6 C 0.000000 7 H 2.184081 0.000000 8 H 3.442620 2.491942 0.000000 9 H 2.130457 4.305885 5.013215 0.000000 10 H 1.088603 2.458497 4.305871 2.494492 0.000000 11 C 3.673249 5.300474 4.655361 2.637334 4.571667 12 H 4.600735 5.999286 4.922327 3.719215 5.560756 13 H 4.042737 5.932590 5.611158 2.437873 4.763881 14 C 4.220255 4.574464 2.641275 4.658024 5.306440 15 H 4.918651 5.560398 3.721445 4.921015 6.001444 16 H 4.877621 4.764281 2.439961 5.611703 5.935773 17 S 5.167041 5.616563 4.131241 5.358412 6.115545 18 O 5.245261 6.204532 5.010471 4.863010 6.158335 19 O 5.050026 5.063586 3.781064 5.695306 5.890612 11 12 13 14 15 11 C 0.000000 12 H 1.081933 0.000000 13 H 1.080780 1.800633 0.000000 14 C 2.941796 2.702586 4.022390 0.000000 15 H 2.702905 2.092726 3.725339 1.080505 0.000000 16 H 4.021433 3.725430 5.102067 1.079827 1.801860 17 S 3.756908 3.473556 4.549265 2.882229 2.985583 18 O 3.039041 2.698054 3.604243 3.327442 3.081962 19 O 4.666055 4.616515 5.451770 3.518834 3.977807 16 17 18 19 16 H 0.000000 17 S 3.222750 0.000000 18 O 3.994331 1.409734 0.000000 19 O 3.624217 1.407954 2.628023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978798 0.6944196 0.6018596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6091682978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 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) = -0.126162457726E-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 0.000007427 -0.000003998 -0.000043968 2 6 -0.000046620 0.000031712 -0.000098734 3 6 0.000084095 0.000077538 -0.000013549 4 6 0.000195215 0.000071200 0.000030789 5 6 0.000278710 0.000016305 0.000157654 6 6 0.000180022 -0.000035443 0.000126625 7 1 -0.000010286 0.000004406 -0.000007899 8 1 -0.000011826 0.000018607 -0.000022333 9 1 0.000029692 -0.000014628 0.000029233 10 1 0.000015400 -0.000009186 0.000021667 11 6 0.000206475 0.000100174 -0.000029204 12 1 0.000019403 0.000011915 -0.000014534 13 1 0.000023005 0.000002899 0.000004136 14 6 0.000112487 0.000149024 0.000035148 15 1 0.000019313 0.000012567 0.000006183 16 1 0.000003883 0.000016254 0.000001376 17 16 -0.000456521 -0.000255270 -0.000112881 18 8 -0.000548960 -0.000194198 0.000081083 19 8 -0.000100913 0.000000122 -0.000150791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548960 RMS 0.000131481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020594719 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44254 # 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 2.533519 -1.205365 -0.280485 2 6 0 1.460040 -1.376144 0.515095 3 6 0 0.640518 -0.242741 0.976327 4 6 0 1.007598 1.107640 0.473508 5 6 0 2.213574 1.208908 -0.365276 6 6 0 2.928333 0.125728 -0.725624 7 1 0 3.138872 -2.045588 -0.618751 8 1 0 1.152840 -2.366439 0.851878 9 1 0 2.493905 2.211144 -0.690779 10 1 0 3.813446 0.201047 -1.354890 11 6 0 0.276172 2.203727 0.737237 12 1 0 -0.638515 2.193969 1.315050 13 1 0 0.526889 3.188301 0.368747 14 6 0 -0.395078 -0.452336 1.809805 15 1 0 -1.006260 0.340156 2.217114 16 1 0 -0.661816 -1.428228 2.187218 17 16 0 -2.223220 -0.372871 -0.430619 18 8 0 -2.261056 1.033295 -0.520398 19 8 0 -1.851722 -1.459921 -1.244433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472737 0.000000 4 C 2.871747 2.524998 1.486978 0.000000 5 C 2.436856 2.832907 2.526201 1.472478 0.000000 6 C 1.458024 2.439444 2.875153 2.468054 1.346852 7 H 1.089427 2.133597 3.469337 3.959571 3.392958 8 H 2.129933 1.090174 2.188162 3.497639 3.922974 9 H 3.441285 3.923219 3.497977 2.186869 1.090420 10 H 2.184160 3.394539 3.962195 3.469543 2.134176 11 C 4.213464 3.777085 2.484979 1.343854 2.441050 12 H 4.915588 4.217768 2.772763 2.144293 3.453730 13 H 4.873640 4.661153 3.486275 2.138038 2.702164 14 C 3.676009 2.443596 1.345762 2.487310 3.780975 15 H 4.599638 3.453287 2.142708 2.772150 4.217914 16 H 4.043438 2.702033 2.137220 3.486311 4.662358 17 S 4.831371 3.932854 3.193341 3.667089 4.710778 18 O 5.296896 4.552384 3.505366 3.417232 4.480760 19 O 4.497147 3.751097 3.553106 4.209442 4.941881 6 7 8 9 10 6 C 0.000000 7 H 2.184115 0.000000 8 H 3.442642 2.491991 0.000000 9 H 2.130470 4.305919 5.013234 0.000000 10 H 1.088611 2.458520 4.305884 2.494538 0.000000 11 C 3.673146 5.300040 4.654901 2.637731 4.571654 12 H 4.600476 5.998506 4.921463 3.719637 5.560600 13 H 4.042763 5.932217 5.610736 2.438561 4.764039 14 C 4.219907 4.574400 2.641489 4.657604 5.306023 15 H 4.917998 5.560218 3.721725 4.920121 6.000677 16 H 4.877355 4.764433 2.440563 5.611281 5.935405 17 S 5.184026 5.620089 4.125153 5.384802 6.133921 18 O 5.272149 6.216785 5.009593 4.901634 6.187777 19 O 5.062842 5.063646 3.774081 5.715569 5.904671 11 12 13 14 15 11 C 0.000000 12 H 1.081950 0.000000 13 H 1.080754 1.800653 0.000000 14 C 2.942049 2.703142 4.022550 0.000000 15 H 2.703251 2.094177 3.725444 1.080503 0.000000 16 H 4.021612 3.725792 5.102175 1.079793 1.801864 17 S 3.774878 3.485300 4.569905 2.892735 2.999981 18 O 3.064161 2.710843 3.634180 3.334490 3.090133 19 O 4.677314 4.623174 5.464989 3.530639 3.992166 16 17 18 19 16 H 0.000000 17 S 3.225651 0.000000 18 O 3.993475 1.409538 0.000000 19 O 3.632232 1.407829 2.628290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980664 0.6903908 0.5982193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3288378676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.126804175883E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.000011971 0.000001077 -0.000037196 2 6 -0.000041777 0.000029085 -0.000097819 3 6 0.000074794 0.000068409 -0.000019578 4 6 0.000176419 0.000064850 0.000019888 5 6 0.000258524 0.000015284 0.000152415 6 6 0.000173745 -0.000034462 0.000128190 7 1 -0.000008704 0.000005099 -0.000006926 8 1 -0.000010194 0.000019656 -0.000022419 9 1 0.000026485 -0.000015813 0.000028938 10 1 0.000013807 -0.000009128 0.000022846 11 6 0.000176571 0.000084701 -0.000048518 12 1 0.000018298 0.000010006 -0.000017654 13 1 0.000019524 0.000001925 0.000002035 14 6 0.000101148 0.000133433 0.000024276 15 1 0.000018000 0.000010646 0.000004925 16 1 0.000003386 0.000014858 0.000000416 17 16 -0.000421445 -0.000229459 -0.000089774 18 8 -0.000492847 -0.000180429 0.000092740 19 8 -0.000097704 0.000010263 -0.000136785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492847 RMS 0.000120219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023880299 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70831 # 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 2.534231 -1.206338 -0.282129 2 6 0 1.457884 -1.374941 0.510005 3 6 0 0.644033 -0.239055 0.975262 4 6 0 1.016040 1.110811 0.474547 5 6 0 2.226940 1.209944 -0.357470 6 6 0 2.937929 0.124785 -0.719290 7 1 0 3.135510 -2.048291 -0.623316 8 1 0 1.144155 -2.365114 0.841079 9 1 0 2.513872 2.212218 -0.677003 10 1 0 3.826469 0.198432 -1.343919 11 6 0 0.284854 2.207969 0.734183 12 1 0 -0.633470 2.199390 1.306262 13 1 0 0.539620 3.192334 0.367993 14 6 0 -0.390120 -0.445745 1.811087 15 1 0 -0.997646 0.348614 2.220223 16 1 0 -0.659953 -1.421028 2.187777 17 16 0 -2.231314 -0.377763 -0.431998 18 8 0 -2.279677 1.028229 -0.516521 19 8 0 -1.855370 -1.459992 -1.249981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472771 0.000000 4 C 2.871697 2.524965 1.487025 0.000000 5 C 2.436908 2.832947 2.526137 1.472535 0.000000 6 C 1.458070 2.439442 2.875038 2.468026 1.346844 7 H 1.089417 2.133599 3.469330 3.959468 3.392974 8 H 2.129946 1.090174 2.188208 3.497544 3.923007 9 H 3.441346 3.923239 3.497859 2.186931 1.090406 10 H 2.184183 3.394515 3.962057 3.469549 2.134182 11 C 4.213084 3.776705 2.484966 1.343800 2.441200 12 H 4.914905 4.217064 2.772649 2.144209 3.453831 13 H 4.873340 4.660834 3.486274 2.138005 2.702446 14 C 3.675852 2.443633 1.345659 2.487266 3.780602 15 H 4.599326 3.453276 2.142520 2.771869 4.217149 16 H 4.043432 2.702273 2.137202 3.486305 4.662023 17 S 4.839362 3.935978 3.204254 3.685510 4.733118 18 O 5.312432 4.560520 3.518452 3.442496 4.513082 19 O 4.502185 3.752657 3.562220 4.222324 4.958870 6 7 8 9 10 6 C 0.000000 7 H 2.184149 0.000000 8 H 3.442669 2.492052 0.000000 9 H 2.130491 4.305956 5.013249 0.000000 10 H 1.088618 2.458548 4.305902 2.494599 0.000000 11 C 3.673016 5.299509 4.654344 2.638178 4.571628 12 H 4.600189 5.997606 4.920471 3.720116 5.560427 13 H 4.042763 5.931736 5.610214 2.439326 4.764186 14 C 4.219505 4.574335 2.641760 4.657094 5.305530 15 H 4.917274 5.560022 3.722052 4.919115 5.999813 16 H 4.877021 4.764583 2.441250 5.610759 5.934940 17 S 5.201555 5.624062 4.118748 5.411545 6.153076 18 O 5.299126 6.229015 5.008041 4.940211 6.217569 19 O 5.076305 5.064355 3.766819 5.736175 5.919670 11 12 13 14 15 11 C 0.000000 12 H 1.081973 0.000000 13 H 1.080729 1.800674 0.000000 14 C 2.942365 2.703849 4.022755 0.000000 15 H 2.703761 2.096024 3.725679 1.080502 0.000000 16 H 4.021843 3.726284 5.102323 1.079761 1.801866 17 S 3.791713 3.495192 4.589516 2.902766 3.013940 18 O 3.087533 2.721057 3.662533 3.340775 3.097619 19 O 4.687367 4.628012 5.477039 3.542004 4.006127 16 17 18 19 16 H 0.000000 17 S 3.228127 0.000000 18 O 3.991941 1.409360 0.000000 19 O 3.639879 1.407711 2.628545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988025 0.6864088 0.5946015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0602632104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000520 0.000250 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) = -0.127393145097E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-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 0.000016144 0.000005801 -0.000030895 2 6 -0.000036474 0.000026465 -0.000097132 3 6 0.000066592 0.000059897 -0.000024740 4 6 0.000158914 0.000059890 0.000009810 5 6 0.000239239 0.000014692 0.000148242 6 6 0.000167907 -0.000033830 0.000129695 7 1 -0.000007196 0.000005680 -0.000006074 8 1 -0.000008512 0.000020720 -0.000022551 9 1 0.000023335 -0.000016994 0.000028807 10 1 0.000012018 -0.000009149 0.000024135 11 6 0.000149073 0.000069383 -0.000066714 12 1 0.000017838 0.000008086 -0.000020881 13 1 0.000016294 0.000001049 0.000000085 14 6 0.000091549 0.000118982 0.000015234 15 1 0.000016825 0.000008891 0.000003817 16 1 0.000003033 0.000013515 -0.000000323 17 16 -0.000389832 -0.000205822 -0.000069584 18 8 -0.000441512 -0.000166804 0.000103059 19 8 -0.000095237 0.000019548 -0.000123990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441512 RMS 0.000110244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027802326 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97407 # 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 2.535283 -1.207208 -0.283603 2 6 0 1.455747 -1.373768 0.504592 3 6 0 0.647425 -0.235527 0.973820 4 6 0 1.024230 1.113813 0.475162 5 6 0 2.240512 1.210965 -0.349302 6 6 0 2.948012 0.123939 -0.712332 7 1 0 3.132648 -2.050778 -0.627629 8 1 0 1.135365 -2.363811 0.829617 9 1 0 2.534119 2.213275 -0.662541 10 1 0 3.840310 0.196000 -1.331779 11 6 0 0.292709 2.211844 0.729849 12 1 0 -0.629650 2.204279 1.295472 13 1 0 0.551391 3.195976 0.365854 14 6 0 -0.385258 -0.439407 1.811992 15 1 0 -0.989079 0.356761 2.223091 16 1 0 -0.658121 -1.414102 2.187931 17 16 0 -2.239453 -0.382531 -0.433075 18 8 0 -2.297776 1.023255 -0.511885 19 8 0 -1.859216 -1.459731 -1.255510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871610 2.524903 1.487065 0.000000 5 C 2.436959 2.832990 2.526048 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467981 1.346838 7 H 1.089408 2.133603 3.469309 3.959320 3.392984 8 H 2.129967 1.090171 2.188258 3.497408 3.923038 9 H 3.441410 3.923259 3.497703 2.186995 1.090390 10 H 2.184208 3.394491 3.961883 3.469542 2.134190 11 C 4.212617 3.776243 2.484949 1.343749 2.441365 12 H 4.914114 4.216253 2.772550 2.144142 3.453952 13 H 4.872951 4.660436 3.486267 2.137972 2.702748 14 C 3.675676 2.443691 1.345561 2.487220 3.780157 15 H 4.598982 3.453280 2.142341 2.771605 4.216293 16 H 4.043403 2.702535 2.137184 3.486293 4.661609 17 S 4.847736 3.939071 3.214814 3.703454 4.755664 18 O 5.327808 4.568137 3.530731 3.466726 4.545077 19 O 4.507770 3.754242 3.570971 4.234692 4.976103 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442703 2.492127 0.000000 9 H 2.130519 4.305996 5.013260 0.000000 10 H 1.088624 2.458582 4.305926 2.494677 0.000000 11 C 3.672856 5.298863 4.653670 2.638688 4.571587 12 H 4.599865 5.996558 4.919324 3.720663 5.560231 13 H 4.042733 5.931132 5.609575 2.440186 4.764326 14 C 4.219036 4.574268 2.642099 4.656479 5.304947 15 H 4.916462 5.559809 3.722437 4.917971 5.998828 16 H 4.876607 4.764731 2.442039 5.610121 5.934363 17 S 5.219607 5.628532 4.112087 5.438553 6.172997 18 O 5.326091 6.241200 5.005826 4.978560 6.247614 19 O 5.090432 5.065795 3.759339 5.757081 5.935643 11 12 13 14 15 11 C 0.000000 12 H 1.082004 0.000000 13 H 1.080705 1.800697 0.000000 14 C 2.942754 2.704736 4.023013 0.000000 15 H 2.704456 2.098330 3.726059 1.080502 0.000000 16 H 4.022134 3.726926 5.102519 1.079729 1.801867 17 S 3.807233 3.502988 4.607907 2.912318 3.027409 18 O 3.108900 2.728369 3.689023 3.346267 3.104351 19 O 4.696051 4.630800 5.487754 3.552911 4.019632 16 17 18 19 16 H 0.000000 17 S 3.230236 0.000000 18 O 3.989760 1.409201 0.000000 19 O 3.647191 1.407600 2.628789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001129 0.6824841 0.5910210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8046206698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.127936071424E-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 0.000019945 0.000010163 -0.000024958 2 6 -0.000030730 0.000023859 -0.000096740 3 6 0.000059348 0.000052045 -0.000029188 4 6 0.000142576 0.000056504 0.000000484 5 6 0.000220803 0.000014527 0.000145107 6 6 0.000162587 -0.000033473 0.000131231 7 1 -0.000005756 0.000006132 -0.000005325 8 1 -0.000006797 0.000021765 -0.000022722 9 1 0.000020237 -0.000018133 0.000028819 10 1 0.000010024 -0.000009233 0.000025552 11 6 0.000124084 0.000054001 -0.000083931 12 1 0.000018080 0.000006120 -0.000024235 13 1 0.000013318 0.000000264 -0.000001740 14 6 0.000083447 0.000105644 0.000007674 15 1 0.000015768 0.000007309 0.000002841 16 1 0.000002791 0.000012212 -0.000000885 17 16 -0.000361513 -0.000184337 -0.000051888 18 8 -0.000394765 -0.000153439 0.000112300 19 8 -0.000093446 0.000028070 -0.000112395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394765 RMS 0.000101531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032455028 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.23981 # 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 2.536707 -1.207968 -0.284885 2 6 0 1.453667 -1.372641 0.498866 3 6 0 0.650684 -0.232198 0.971995 4 6 0 1.032106 1.116614 0.475318 5 6 0 2.254229 1.211968 -0.340770 6 6 0 2.958564 0.123205 -0.704730 7 1 0 3.130354 -2.053021 -0.631663 8 1 0 1.126542 -2.362550 0.817505 9 1 0 2.554547 2.214319 -0.647386 10 1 0 3.854949 0.193785 -1.318427 11 6 0 0.299628 2.215290 0.724142 12 1 0 -0.627176 2.208538 1.282537 13 1 0 0.562057 3.199171 0.362225 14 6 0 -0.380486 -0.433383 1.812526 15 1 0 -0.980580 0.364522 2.225708 16 1 0 -0.656272 -1.407512 2.187711 17 16 0 -2.247614 -0.387137 -0.433839 18 8 0 -2.315234 1.018422 -0.506466 19 8 0 -1.863274 -1.459111 -1.261002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472835 0.000000 4 C 2.871483 2.524809 1.487099 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467917 1.346834 7 H 1.089398 2.133610 3.469276 3.959121 3.392988 8 H 2.129998 1.090166 2.188312 3.497227 3.923068 9 H 3.441478 3.923278 3.497504 2.187064 1.090372 10 H 2.184235 3.394466 3.961667 3.469521 2.134201 11 C 4.212048 3.775686 2.484928 1.343699 2.441548 12 H 4.913194 4.215317 2.772464 2.144089 3.454095 13 H 4.872460 4.659947 3.486254 2.137938 2.703076 14 C 3.675477 2.443773 1.345467 2.487174 3.779628 15 H 4.598598 3.453299 2.142170 2.771355 4.215324 16 H 4.043349 2.702824 2.137163 3.486277 4.661106 17 S 4.856509 3.942162 3.224981 3.720805 4.778325 18 O 5.342962 4.575204 3.542114 3.489732 4.576561 19 O 4.513946 3.755890 3.579326 4.246456 4.993528 6 7 8 9 10 6 C 0.000000 7 H 2.184218 0.000000 8 H 3.442744 2.492220 0.000000 9 H 2.130558 4.306041 5.013266 0.000000 10 H 1.088629 2.458622 4.305957 2.494774 0.000000 11 C 3.672660 5.298084 4.652862 2.639271 4.571529 12 H 4.599497 5.995338 4.917991 3.721290 5.560008 13 H 4.042673 5.930387 5.608803 2.441161 4.764459 14 C 4.218486 4.574198 2.642515 4.655740 5.304255 15 H 4.915542 5.559573 3.722891 4.916659 5.997698 16 H 4.876100 4.764881 2.442947 5.609349 5.933657 17 S 5.238140 5.633546 4.105246 5.465704 6.193645 18 O 5.352912 6.253309 5.002969 5.016453 6.277776 19 O 5.105221 5.068049 3.751719 5.778214 5.952599 11 12 13 14 15 11 C 0.000000 12 H 1.082043 0.000000 13 H 1.080682 1.800722 0.000000 14 C 2.943230 2.705826 4.023333 0.000000 15 H 2.705360 2.101157 3.726598 1.080502 0.000000 16 H 4.022496 3.727735 5.102769 1.079699 1.801866 17 S 3.821254 3.508460 4.624886 2.921380 3.040321 18 O 3.128001 2.732480 3.713367 3.350927 3.110251 19 O 4.703208 4.631326 5.496971 3.563335 4.032608 16 17 18 19 16 H 0.000000 17 S 3.232036 0.000000 18 O 3.986966 1.409058 0.000000 19 O 3.654195 1.407496 2.629023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020182 0.6786302 0.5874955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5632359156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000078 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) = -0.128439536164E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023400 0.000014114 -0.000019257 2 6 -0.000024605 0.000021292 -0.000096681 3 6 0.000052976 0.000044887 -0.000033071 4 6 0.000127253 0.000054807 -0.000008153 5 6 0.000203165 0.000014761 0.000142954 6 6 0.000157825 -0.000033253 0.000132838 7 1 -0.000004382 0.000006446 -0.000004661 8 1 -0.000005071 0.000022731 -0.000022916 9 1 0.000017213 -0.000019175 0.000028936 10 1 0.000007833 -0.000009353 0.000027095 11 6 0.000101698 0.000038377 -0.000100278 12 1 0.000019044 0.000004088 -0.000027706 13 1 0.000010614 -0.000000455 -0.000003459 14 6 0.000076584 0.000093379 0.000001288 15 1 0.000014803 0.000005913 0.000001977 16 1 0.000002636 0.000010945 -0.000001303 17 16 -0.000336344 -0.000164950 -0.000036306 18 8 -0.000352382 -0.000140448 0.000120699 19 8 -0.000092262 0.000035895 -0.000101996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352382 RMS 0.000094057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037883064 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50554 # 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 2.538533 -1.208606 -0.285955 2 6 0 1.451685 -1.371577 0.492847 3 6 0 0.653800 -0.229106 0.969785 4 6 0 1.039600 1.119182 0.474984 5 6 0 2.268010 1.212953 -0.331890 6 6 0 2.969548 0.122599 -0.696476 7 1 0 3.128697 -2.054992 -0.635382 8 1 0 1.117776 -2.361350 0.804778 9 1 0 2.575024 2.215353 -0.631562 10 1 0 3.870340 0.191822 -1.303849 11 6 0 0.305516 2.218248 0.716991 12 1 0 -0.626136 2.212074 1.267360 13 1 0 0.571484 3.201868 0.357020 14 6 0 -0.375805 -0.427732 1.812695 15 1 0 -0.972186 0.371824 2.228054 16 1 0 -0.654371 -1.401320 2.187146 17 16 0 -2.255765 -0.391540 -0.434280 18 8 0 -2.331925 1.013784 -0.500254 19 8 0 -1.867552 -1.458115 -1.266430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467494 1.472865 0.000000 4 C 2.871310 2.524681 1.487128 0.000000 5 C 2.437056 2.833086 2.525780 1.472694 0.000000 6 C 1.458220 2.439459 2.874511 2.467832 1.346830 7 H 1.089387 2.133619 3.469228 3.958866 3.392987 8 H 2.130039 1.090158 2.188371 3.496995 3.923097 9 H 3.441550 3.923297 3.497255 2.187136 1.090352 10 H 2.184265 3.394441 3.961404 3.469485 2.134215 11 C 4.211365 3.775022 2.484904 1.343649 2.441751 12 H 4.912125 4.214234 2.772389 2.144050 3.454262 13 H 4.871855 4.659356 3.486235 2.137903 2.703438 14 C 3.675250 2.443883 1.345376 2.487124 3.779002 15 H 4.598168 3.453337 2.142005 2.771115 4.214223 16 H 4.043267 2.703147 2.137139 3.486254 4.660502 17 S 4.865685 3.945278 3.234710 3.737443 4.800982 18 O 5.357826 4.581691 3.552511 3.511321 4.607321 19 O 4.520749 3.757643 3.587247 4.257525 5.011072 6 7 8 9 10 6 C 0.000000 7 H 2.184254 0.000000 8 H 3.442793 2.492332 0.000000 9 H 2.130606 4.306091 5.013268 0.000000 10 H 1.088632 2.458670 4.305996 2.494893 0.000000 11 C 3.672424 5.297155 4.651901 2.639938 4.571451 12 H 4.599076 5.993918 4.916443 3.722008 5.559751 13 H 4.042581 5.929484 5.607879 2.442269 4.764589 14 C 4.217842 4.574122 2.643021 4.654857 5.303437 15 H 4.914494 5.559311 3.723425 4.915150 5.996398 16 H 4.875489 4.765035 2.443993 5.608425 5.932803 17 S 5.257089 5.639145 4.098316 5.492844 6.214952 18 O 5.379435 6.265304 4.999506 5.053628 6.307889 19 O 5.120648 5.071192 3.744051 5.799475 5.970519 11 12 13 14 15 11 C 0.000000 12 H 1.082091 0.000000 13 H 1.080660 1.800751 0.000000 14 C 2.943804 2.707145 4.023723 0.000000 15 H 2.706495 2.104567 3.727309 1.080501 0.000000 16 H 4.022936 3.728729 5.103080 1.079669 1.801865 17 S 3.833612 3.511420 4.640266 2.929924 3.052593 18 O 3.144600 2.733143 3.735292 3.354714 3.115231 19 O 4.708697 4.629416 5.504537 3.573236 4.044969 16 17 18 19 16 H 0.000000 17 S 3.233573 0.000000 18 O 3.983595 1.408931 0.000000 19 O 3.660905 1.407397 2.629249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045316 0.6748632 0.5840450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3374951829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128909933132E-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 0.000026534 0.000017621 -0.000013715 2 6 -0.000018137 0.000018775 -0.000096922 3 6 0.000047360 0.000038454 -0.000036526 4 6 0.000112798 0.000054830 -0.000016120 5 6 0.000186345 0.000015340 0.000141654 6 6 0.000153609 -0.000033027 0.000134533 7 1 -0.000003074 0.000006606 -0.000004055 8 1 -0.000003367 0.000023548 -0.000023104 9 1 0.000014298 -0.000020052 0.000029115 10 1 0.000005484 -0.000009476 0.000028732 11 6 0.000082001 0.000022404 -0.000115814 12 1 0.000020690 0.000001983 -0.000031249 13 1 0.000008190 -0.000001129 -0.000005088 14 6 0.000070727 0.000082142 -0.000004214 15 1 0.000013901 0.000004713 0.000001214 16 1 0.000002543 0.000009712 -0.000001616 17 16 -0.000314178 -0.000147548 -0.000022524 18 8 -0.000314100 -0.000127960 0.000128474 19 8 -0.000091626 0.000043064 -0.000092777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314178 RMS 0.000087791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044245770 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77126 # 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 2.540783 -1.209114 -0.286790 2 6 0 1.449843 -1.370592 0.486569 3 6 0 0.656759 -0.226287 0.967198 4 6 0 1.046651 1.121489 0.474141 5 6 0 2.281758 1.213919 -0.322692 6 6 0 2.980909 0.122136 -0.687582 7 1 0 3.127742 -2.056666 -0.638746 8 1 0 1.109166 -2.360227 0.791498 9 1 0 2.595394 2.216382 -0.615125 10 1 0 3.886402 0.190141 -1.288066 11 6 0 0.310302 2.220665 0.708366 12 1 0 -0.626575 2.214801 1.249913 13 1 0 0.579566 3.204022 0.350195 14 6 0 -0.371228 -0.422513 1.812500 15 1 0 -0.963947 0.378596 2.230099 16 1 0 -0.652391 -1.395588 2.186259 17 16 0 -2.263873 -0.395703 -0.434395 18 8 0 -2.347719 1.009389 -0.493255 19 8 0 -1.872050 -1.456731 -1.271770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437103 2.833140 2.525595 1.472745 0.000000 6 C 1.458277 2.439473 2.874259 2.467723 1.346828 7 H 1.089375 2.133630 3.469164 3.958551 3.392979 8 H 2.130092 1.090147 2.188434 3.496708 3.923125 9 H 3.441629 3.923315 3.496953 2.187212 1.090329 10 H 2.184297 3.394413 3.961088 3.469433 2.134233 11 C 4.210554 3.774238 2.484875 1.343600 2.441978 12 H 4.910887 4.212985 2.772325 2.144024 3.454454 13 H 4.871128 4.658655 3.486211 2.137867 2.703839 14 C 3.674993 2.444022 1.345287 2.487072 3.778266 15 H 4.597683 3.453395 2.141843 2.770882 4.212970 16 H 4.043156 2.703508 2.137112 3.486226 4.659785 17 S 4.875258 3.948451 3.243956 3.753249 4.823497 18 O 5.372321 4.587574 3.561840 3.531312 4.637131 19 O 4.528201 3.759541 3.594697 4.267815 5.028643 6 7 8 9 10 6 C 0.000000 7 H 2.184290 0.000000 8 H 3.442851 2.492467 0.000000 9 H 2.130666 4.306146 5.013264 0.000000 10 H 1.088634 2.458724 4.306042 2.495037 0.000000 11 C 3.672143 5.296059 4.650771 2.640699 4.571352 12 H 4.598594 5.992275 4.914654 3.722828 5.559456 13 H 4.042456 5.928410 5.606789 2.443529 4.764719 14 C 4.217093 4.574041 2.643624 4.653813 5.302477 15 H 4.913301 5.559019 3.724047 4.913417 5.994905 16 H 4.874763 4.765195 2.445193 5.607333 5.931788 17 S 5.276362 5.645358 4.091401 5.519793 6.236814 18 O 5.405483 6.277143 4.995494 5.089798 6.337756 19 O 5.136663 5.075289 3.736446 5.820739 5.989343 11 12 13 14 15 11 C 0.000000 12 H 1.082149 0.000000 13 H 1.080638 1.800785 0.000000 14 C 2.944484 2.708714 4.024189 0.000000 15 H 2.707878 2.108609 3.728204 1.080500 0.000000 16 H 4.023460 3.729922 5.103456 1.079641 1.801865 17 S 3.844172 3.511747 4.653895 2.937917 3.064127 18 O 3.158505 2.730199 3.754572 3.357583 3.119195 19 O 4.712414 4.624959 5.510336 3.582568 4.056620 16 17 18 19 16 H 0.000000 17 S 3.234883 0.000000 18 O 3.979679 1.408821 0.000000 19 O 3.667325 1.407304 2.629467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076551 0.6712006 0.5806903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1286985009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000476 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) = -0.129353357541E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.000029398 0.000020611 -0.000008258 2 6 -0.000011430 0.000016359 -0.000097406 3 6 0.000042458 0.000032752 -0.000039657 4 6 0.000099106 0.000056421 -0.000023455 5 6 0.000170370 0.000016160 0.000141024 6 6 0.000149940 -0.000032594 0.000136331 7 1 -0.000001835 0.000006614 -0.000003484 8 1 -0.000001722 0.000024132 -0.000023252 9 1 0.000011534 -0.000020689 0.000029288 10 1 0.000003037 -0.000009558 0.000030410 11 6 0.000065006 0.000006139 -0.000130538 12 1 0.000022910 -0.000000184 -0.000034763 13 1 0.000006050 -0.000001783 -0.000006641 14 6 0.000065621 0.000071864 -0.000009101 15 1 0.000013026 0.000003712 0.000000526 16 1 0.000002496 0.000008520 -0.000001851 17 16 -0.000294871 -0.000131954 -0.000010277 18 8 -0.000279620 -0.000116167 0.000135794 19 8 -0.000091473 0.000049646 -0.000084689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294871 RMS 0.000082687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051058454 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03696 # 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 2.543472 -1.209485 -0.287366 2 6 0 1.448186 -1.369697 0.480081 3 6 0 0.659552 -0.223771 0.964245 4 6 0 1.053205 1.123514 0.472780 5 6 0 2.295369 1.214866 -0.313226 6 6 0 2.992573 0.121829 -0.678081 7 1 0 3.127540 -2.058022 -0.641713 8 1 0 1.100821 -2.359198 0.777757 9 1 0 2.615484 2.217412 -0.598164 10 1 0 3.903028 0.188768 -1.271137 11 6 0 0.313953 2.222503 0.698284 12 1 0 -0.628478 2.216656 1.230247 13 1 0 0.586240 3.205601 0.341755 14 6 0 -0.366776 -0.417772 1.811936 15 1 0 -0.955929 0.384780 2.231802 16 1 0 -0.650324 -1.390366 2.185065 17 16 0 -2.271899 -0.399593 -0.434186 18 8 0 -2.362503 1.005282 -0.485496 19 8 0 -1.876761 -1.454956 -1.276996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467250 1.472924 0.000000 4 C 2.870820 2.524315 1.487171 0.000000 5 C 2.437151 2.833200 2.525373 1.472794 0.000000 6 C 1.458337 2.439492 2.873963 2.467590 1.346827 7 H 1.089363 2.133645 3.469084 3.958173 3.392965 8 H 2.130158 1.090131 2.188503 3.496364 3.923152 9 H 3.441715 3.923333 3.496593 2.187292 1.090303 10 H 2.184332 3.394381 3.960714 3.469364 2.134254 11 C 4.209609 3.773327 2.484841 1.343548 2.442231 12 H 4.909467 4.211557 2.772267 2.144009 3.454674 13 H 4.870271 4.657836 3.486182 2.137828 2.704283 14 C 3.674700 2.444194 1.345200 2.487016 3.777411 15 H 4.597140 3.453474 2.141684 2.770650 4.211549 16 H 4.043015 2.703912 2.137082 3.486191 4.658948 17 S 4.885211 3.951711 3.252680 3.768124 4.845724 18 O 5.386376 4.592844 3.570033 3.549554 4.665766 19 O 4.536308 3.761631 3.601648 4.277257 5.046135 6 7 8 9 10 6 C 0.000000 7 H 2.184328 0.000000 8 H 3.442918 2.492628 0.000000 9 H 2.130739 4.306208 5.013254 0.000000 10 H 1.088634 2.458784 4.306096 2.495207 0.000000 11 C 3.671814 5.294786 4.649458 2.641561 4.571231 12 H 4.598046 5.990390 4.912602 3.723758 5.559118 13 H 4.042296 5.927153 5.605522 2.444954 4.764849 14 C 4.216228 4.573954 2.644333 4.652595 5.301363 15 H 4.911947 5.558694 3.724766 4.911438 5.993201 16 H 4.873914 4.765364 2.446560 5.606061 5.930599 17 S 5.295851 5.652203 4.084617 5.546360 6.259104 18 O 5.430877 6.288784 4.991006 5.124676 6.367166 19 O 5.153191 5.080384 3.729029 5.841863 6.008979 11 12 13 14 15 11 C 0.000000 12 H 1.082218 0.000000 13 H 1.080617 1.800824 0.000000 14 C 2.945279 2.710547 4.024736 0.000000 15 H 2.709521 2.113316 3.729288 1.080499 0.000000 16 H 4.024075 3.731323 5.103900 1.079613 1.801867 17 S 3.852857 3.509406 4.665669 2.945316 3.074818 18 O 3.169603 2.723609 3.771052 3.359494 3.122047 19 O 4.714305 4.617924 5.514302 3.591282 4.067459 16 17 18 19 16 H 0.000000 17 S 3.235987 0.000000 18 O 3.975246 1.408728 0.000000 19 O 3.673444 1.407216 2.629675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113779 0.6676592 0.5774507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9378874006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 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) = -0.129775455947E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000032050 0.000023030 -0.000002825 2 6 -0.000004554 0.000014068 -0.000097995 3 6 0.000038188 0.000027777 -0.000042590 4 6 0.000086139 0.000059249 -0.000030185 5 6 0.000155325 0.000017095 0.000140810 6 6 0.000146745 -0.000031771 0.000138179 7 1 -0.000000676 0.000006476 -0.000002927 8 1 -0.000000179 0.000024410 -0.000023318 9 1 0.000008985 -0.000021021 0.000029394 10 1 0.000000583 -0.000009556 0.000032051 11 6 0.000050646 -0.000010194 -0.000144379 12 1 0.000025510 -0.000002370 -0.000038112 13 1 0.000004201 -0.000002434 -0.000008108 14 6 0.000061039 0.000062462 -0.000013611 15 1 0.000012149 0.000002914 -0.000000093 16 1 0.000002474 0.000007381 -0.000002047 17 16 -0.000278242 -0.000117947 0.000000708 18 8 -0.000248645 -0.000105201 0.000142754 19 8 -0.000091738 0.000055632 -0.000077707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278242 RMS 0.000078667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058095279 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.30267 # 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 2.546605 -1.209715 -0.287662 2 6 0 1.446757 -1.368902 0.473440 3 6 0 0.662170 -0.221579 0.960947 4 6 0 1.059226 1.125245 0.470905 5 6 0 2.308735 1.215796 -0.303556 6 6 0 3.004458 0.121686 -0.668025 7 1 0 3.128132 -2.059047 -0.644235 8 1 0 1.092846 -2.358274 0.763669 9 1 0 2.635121 2.218445 -0.580797 10 1 0 3.920086 0.187721 -1.253161 11 6 0 0.316482 2.223741 0.686813 12 1 0 -0.631768 2.217605 1.208496 13 1 0 0.591498 3.206592 0.331764 14 6 0 -0.362478 -0.413544 1.810993 15 1 0 -0.948203 0.390336 2.233107 16 1 0 -0.648176 -1.385691 2.183570 17 16 0 -2.279811 -0.403187 -0.433662 18 8 0 -2.376192 1.001493 -0.477022 19 8 0 -1.881674 -1.452800 -1.282087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467090 1.472953 0.000000 4 C 2.870498 2.524075 1.487188 0.000000 5 C 2.437199 2.833265 2.525112 1.472842 0.000000 6 C 1.458401 2.439514 2.873621 2.467432 1.346828 7 H 1.089349 2.133663 3.468987 3.957730 3.392944 8 H 2.130235 1.090112 2.188576 3.495961 3.923179 9 H 3.441808 3.923351 3.496173 2.187376 1.090273 10 H 2.184369 3.394346 3.960280 3.469276 2.134278 11 C 4.208523 3.772285 2.484801 1.343495 2.442509 12 H 4.907857 4.209941 2.772214 2.144003 3.454920 13 H 4.869282 4.656897 3.486147 2.137788 2.704774 14 C 3.674372 2.444399 1.345114 2.486955 3.776433 15 H 4.596534 3.453575 2.141526 2.770418 4.209951 16 H 4.042844 2.704362 2.137048 3.486150 4.657988 17 S 4.895518 3.955091 3.260854 3.781999 4.867524 18 O 5.399929 4.597509 3.577052 3.565947 4.693033 19 O 4.545066 3.763956 3.608080 4.285812 5.063442 6 7 8 9 10 6 C 0.000000 7 H 2.184367 0.000000 8 H 3.442995 2.492814 0.000000 9 H 2.130825 4.306277 5.013238 0.000000 10 H 1.088632 2.458852 4.306157 2.495405 0.000000 11 C 3.671435 5.293329 4.647958 2.642527 4.571087 12 H 4.597428 5.988256 4.910278 3.724800 5.558737 13 H 4.042104 5.925710 5.604072 2.446549 4.764984 14 C 4.215242 4.573858 2.645152 4.651197 5.300087 15 H 4.910425 5.558334 3.725585 4.909201 5.991274 16 H 4.872938 4.765542 2.448100 5.604603 5.929230 17 S 5.315442 5.659687 4.078086 5.572357 6.281678 18 O 5.455451 6.300194 4.986138 5.158004 6.395916 19 O 5.170141 5.086506 3.721930 5.862703 6.029309 11 12 13 14 15 11 C 0.000000 12 H 1.082298 0.000000 13 H 1.080597 1.800870 0.000000 14 C 2.946191 2.712649 4.025367 0.000000 15 H 2.711426 2.118695 3.730561 1.080499 0.000000 16 H 4.024780 3.732932 5.104414 1.079587 1.801872 17 S 3.859658 3.504466 4.675554 2.952076 3.084562 18 O 3.177877 2.713470 3.784677 3.360415 3.123694 19 O 4.714383 4.608377 5.516432 3.599327 4.077390 16 17 18 19 16 H 0.000000 17 S 3.236889 0.000000 18 O 3.970320 1.408650 0.000000 19 O 3.679239 1.407133 2.629872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156756 0.6642525 0.5743419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7656516693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000440 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) = -0.130181254287E-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=6.50D-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 0.000034572 0.000024851 0.000002601 2 6 0.000002384 0.000011938 -0.000098531 3 6 0.000034512 0.000023479 -0.000045408 4 6 0.000073928 0.000062825 -0.000036342 5 6 0.000141317 0.000018004 0.000140715 6 6 0.000143931 -0.000030418 0.000140009 7 1 0.000000400 0.000006214 -0.000002356 8 1 0.000001229 0.000024332 -0.000023264 9 1 0.000006706 -0.000021006 0.000029376 10 1 -0.000001772 -0.000009434 0.000033574 11 6 0.000038772 -0.000026193 -0.000157173 12 1 0.000028254 -0.000004502 -0.000041124 13 1 0.000002630 -0.000003095 -0.000009482 14 6 0.000056753 0.000053846 -0.000017953 15 1 0.000011242 0.000002313 -0.000000659 16 1 0.000002453 0.000006304 -0.000002237 17 16 -0.000264054 -0.000105268 0.000010586 18 8 -0.000220880 -0.000095279 0.000149374 19 8 -0.000092378 0.000061089 -0.000071706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264054 RMS 0.000075619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064826539 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56838 # 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 2.550179 -1.209802 -0.287658 2 6 0 1.445594 -1.368211 0.466711 3 6 0 0.664609 -0.219718 0.957327 4 6 0 1.064698 1.126678 0.468539 5 6 0 2.321761 1.216711 -0.293752 6 6 0 3.016477 0.121712 -0.657483 7 1 0 3.129540 -2.059738 -0.646269 8 1 0 1.085342 -2.357462 0.749364 9 1 0 2.654150 2.219487 -0.563162 10 1 0 3.937437 0.187009 -1.234265 11 6 0 0.317949 2.224379 0.674069 12 1 0 -0.636306 2.217643 1.184873 13 1 0 0.595390 3.207000 0.320335 14 6 0 -0.358370 -0.409845 1.809657 15 1 0 -0.940849 0.395245 2.233954 16 1 0 -0.645975 -1.381580 2.181769 17 16 0 -2.287584 -0.406476 -0.432840 18 8 0 -2.388743 0.998038 -0.467895 19 8 0 -1.886773 -1.450279 -1.287026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466906 1.472982 0.000000 4 C 2.870126 2.523797 1.487201 0.000000 5 C 2.437248 2.833336 2.524812 1.472888 0.000000 6 C 1.458470 2.439540 2.873232 2.467249 1.346830 7 H 1.089336 2.133685 3.468873 3.957223 3.392918 8 H 2.130325 1.090088 2.188655 3.495500 3.923204 9 H 3.441909 3.923369 3.495694 2.187463 1.090241 10 H 2.184407 3.394306 3.959786 3.469171 2.134305 11 C 4.207300 3.771111 2.484757 1.343438 2.442813 12 H 4.906059 4.208136 2.772163 2.144005 3.455193 13 H 4.868162 4.655838 3.486108 2.137745 2.705311 14 C 3.674006 2.444638 1.345029 2.486890 3.775330 15 H 4.595865 3.453698 2.141367 2.770181 4.208174 16 H 4.042644 2.704858 2.137010 3.486103 4.656906 17 S 4.906155 3.958628 3.268469 3.794844 4.888777 18 O 5.412946 4.601604 3.582896 3.580463 4.718791 19 O 4.554460 3.766563 3.613994 4.293472 5.080471 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443081 2.493026 0.000000 9 H 2.130924 4.306352 5.013217 0.000000 10 H 1.088627 2.458925 4.306224 2.495630 0.000000 11 C 3.671007 5.291691 4.646270 2.643596 4.570920 12 H 4.596740 5.985872 4.907680 3.725954 5.558312 13 H 4.041879 5.924084 5.602442 2.448314 4.765123 14 C 4.214134 4.573756 2.646080 4.649617 5.298647 15 H 4.908732 5.557939 3.726506 4.906703 5.989122 16 H 4.871836 4.765732 2.449813 5.602959 5.927683 17 S 5.335026 5.667809 4.071925 5.597624 6.304394 18 O 5.479077 6.311360 4.981000 5.189584 6.423834 19 O 5.187422 5.093664 3.715283 5.883124 6.050200 11 12 13 14 15 11 C 0.000000 12 H 1.082390 0.000000 13 H 1.080577 1.800925 0.000000 14 C 2.947219 2.715013 4.026078 0.000000 15 H 2.713585 2.124724 3.732015 1.080499 0.000000 16 H 4.025574 3.734742 5.104997 1.079561 1.801883 17 S 3.864641 3.497101 4.683591 2.958153 3.093257 18 O 3.183422 2.700021 3.795506 3.360326 3.124059 19 O 4.712728 4.596477 5.516792 3.606656 4.086322 16 17 18 19 16 H 0.000000 17 S 3.237574 0.000000 18 O 3.964914 1.408589 0.000000 19 O 3.684676 1.407056 2.630058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205124 0.6609882 0.5713736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6119944678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000420 0.000109 -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) = -0.130574984805E-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 0.000037039 0.000026085 0.000008033 2 6 0.000009296 0.000010010 -0.000098828 3 6 0.000031405 0.000019779 -0.000048177 4 6 0.000062600 0.000066543 -0.000041966 5 6 0.000128436 0.000018750 0.000140428 6 6 0.000141399 -0.000028456 0.000141749 7 1 0.000001382 0.000005858 -0.000001759 8 1 0.000002477 0.000023884 -0.000023068 9 1 0.000004728 -0.000020639 0.000029173 10 1 -0.000003941 -0.000009171 0.000034888 11 6 0.000029174 -0.000041323 -0.000168686 12 1 0.000030877 -0.000006497 -0.000043624 13 1 0.000001330 -0.000003751 -0.000010739 14 6 0.000052552 0.000045929 -0.000022303 15 1 0.000010286 0.000001875 -0.000001191 16 1 0.000002426 0.000005311 -0.000002440 17 16 -0.000252058 -0.000093673 0.000019517 18 8 -0.000196078 -0.000086534 0.000155574 19 8 -0.000093331 0.000066020 -0.000066581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252058 RMS 0.000073389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070772803 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83410 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557739 -1.160038 -0.210970 2 6 0 1.468866 -1.391547 0.562161 3 6 0 0.531049 -0.325904 0.897359 4 6 0 0.802227 1.003792 0.370142 5 6 0 1.974194 1.182875 -0.477594 6 6 0 2.819683 0.158574 -0.745874 7 1 0 3.261682 -1.955760 -0.455403 8 1 0 1.256806 -2.383583 0.959595 9 1 0 2.148005 2.181170 -0.880050 10 1 0 3.702943 0.291071 -1.366757 11 6 0 -0.105261 2.021951 0.533422 12 1 0 -0.842814 2.050814 1.329131 13 1 0 -0.040580 2.945108 -0.030430 14 6 0 -0.648515 -0.612187 1.552220 15 1 0 -1.202100 0.135853 2.108475 16 1 0 -0.876509 -1.619562 1.877750 17 16 0 -2.019114 -0.269530 -0.262656 18 8 0 -1.709427 1.146792 -0.421332 19 8 0 -1.773550 -1.370035 -1.138087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355350 0.000000 3 C 2.455941 1.458579 0.000000 4 C 2.846343 2.493778 1.455880 0.000000 5 C 2.429167 2.822073 2.499915 1.457475 0.000000 6 C 1.446885 2.436912 2.858807 2.455608 1.354997 7 H 1.090164 2.137279 3.455829 3.935656 3.392513 8 H 2.135348 1.089522 2.182806 3.468199 3.911493 9 H 3.432087 3.912226 3.472628 2.181815 1.090310 10 H 2.180150 3.397504 3.945604 3.455277 2.138807 11 C 4.215535 3.759079 2.459627 1.373624 2.459742 12 H 4.923946 4.216866 2.778977 2.173034 3.457326 13 H 4.861695 4.629921 3.447763 2.153948 2.713805 14 C 3.699871 2.463924 1.379193 2.472518 3.771073 15 H 4.603862 3.443558 2.164215 2.791496 4.227629 16 H 4.045735 2.698805 2.148474 3.460206 4.639807 17 S 4.662967 3.755696 2.802168 3.159390 4.254667 18 O 4.855350 4.184731 2.987895 2.637287 3.684227 19 O 4.434378 3.661225 3.247219 3.813716 4.582487 6 7 8 9 10 6 C 0.000000 7 H 2.179483 0.000000 8 H 3.437117 2.490939 0.000000 9 H 2.135427 4.305206 5.001550 0.000000 10 H 1.087749 2.464453 4.306887 2.495434 0.000000 11 C 3.696493 5.304363 4.630937 2.664668 4.594457 12 H 4.615203 6.007003 4.920248 3.720547 5.570315 13 H 4.056813 5.924867 5.572998 2.468878 4.779503 14 C 4.231277 4.596235 2.668201 4.641045 5.317094 15 H 4.931791 5.556407 3.703201 4.933336 6.013383 16 H 4.868984 4.762484 2.444948 5.585581 5.928636 17 S 4.881673 5.546831 4.085924 4.873601 5.854507 18 O 4.647014 5.859942 4.813424 4.019967 5.560560 19 O 4.856775 5.114948 3.822382 5.296814 5.727437 11 12 13 14 15 11 C 0.000000 12 H 1.085344 0.000000 13 H 1.083665 1.814316 0.000000 14 C 2.876066 2.679383 3.940648 0.000000 15 H 2.690951 2.098462 3.716982 1.084177 0.000000 16 H 3.957608 3.711305 5.017583 1.082939 1.800201 17 S 3.089897 3.049830 3.781854 2.299942 2.540494 18 O 2.061749 2.152300 2.484309 2.848587 2.771156 19 O 4.133123 4.319218 4.780225 3.012937 3.624144 16 17 18 19 16 H 0.000000 17 S 2.776593 0.000000 18 O 3.692187 1.458442 0.000000 19 O 3.156298 1.427513 2.617684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663907 0.8142329 0.6910866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4376206630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.018732 -0.009115 -0.006770 Rot= 0.999990 0.002501 -0.001690 -0.003147 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558545575961E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-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=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-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=5.97D-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 0.000154040 0.000245507 -0.000071935 2 6 -0.000213490 0.000176294 0.000196909 3 6 0.000380518 0.000154915 -0.000599364 4 6 0.000213145 -0.000820780 -0.000271401 5 6 -0.000422549 0.000049620 0.000214088 6 6 0.000031262 -0.000206105 0.000128505 7 1 -0.000001281 0.000005719 0.000007988 8 1 0.000000109 0.000009442 0.000008760 9 1 -0.000022739 -0.000003859 0.000008195 10 1 -0.000003901 0.000014036 0.000013264 11 6 -0.002494720 -0.000855234 -0.001308529 12 1 0.000194138 0.000064229 0.000017729 13 1 -0.000142655 -0.000115142 -0.000131241 14 6 -0.001639928 0.000027592 -0.001427855 15 1 0.000104632 -0.000091368 0.000048423 16 1 -0.000041143 -0.000008934 -0.000080087 17 16 0.001202457 -0.000285730 0.001960880 18 8 0.002439206 0.001338473 0.001160888 19 8 0.000262899 0.000301326 0.000124785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494720 RMS 0.000725107 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 = 0.000005896 at pt 29 Maximum DWI gradient std dev = 0.105056656 at pt 31 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 2.558395 -1.158683 -0.211048 2 6 0 1.468112 -1.390261 0.563202 3 6 0 0.531919 -0.325305 0.893778 4 6 0 0.801503 0.999378 0.368054 5 6 0 1.971752 1.182688 -0.476266 6 6 0 2.819649 0.157923 -0.744903 7 1 0 3.261520 -1.955458 -0.454638 8 1 0 1.256633 -2.382413 0.960390 9 1 0 2.145834 2.180885 -0.878632 10 1 0 3.702753 0.292705 -1.365393 11 6 0 -0.123288 2.012830 0.521613 12 1 0 -0.837683 2.052944 1.338482 13 1 0 -0.061085 2.932408 -0.049152 14 6 0 -0.660240 -0.611912 1.538795 15 1 0 -1.198185 0.133682 2.113839 16 1 0 -0.882718 -1.619924 1.867021 17 16 0 -2.015051 -0.269406 -0.256275 18 8 0 -1.693852 1.153470 -0.413399 19 8 0 -1.771821 -1.368166 -1.137383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357132 0.000000 3 C 2.453928 1.455977 0.000000 4 C 2.842403 2.488539 1.450465 0.000000 5 C 2.428273 2.820321 2.494831 1.454635 0.000000 6 C 1.444544 2.436116 2.855257 2.453494 1.356922 7 H 1.090217 2.138167 3.453454 3.931865 3.392923 8 H 2.136437 1.089425 2.182049 3.463310 3.909644 9 H 3.430538 3.910407 3.468018 2.181149 1.090230 10 H 2.179127 3.397863 3.942078 3.452749 2.139855 11 C 4.217429 3.757035 2.456558 1.380544 2.464567 12 H 4.924321 4.215853 2.780223 2.176847 3.455949 13 H 4.860546 4.625893 3.442886 2.157480 2.715948 14 C 3.704122 2.467284 1.385436 2.470543 3.769409 15 H 4.602955 3.440352 2.166213 2.792123 4.225821 16 H 4.046278 2.697979 2.150451 3.456045 4.636122 17 S 4.659320 3.749705 2.795139 3.151599 4.248714 18 O 4.844440 4.174007 2.974818 2.619391 3.666260 19 O 4.433142 3.659186 3.243516 3.807047 4.578021 6 7 8 9 10 6 C 0.000000 7 H 2.178505 0.000000 8 H 3.435745 2.490817 0.000000 9 H 2.136419 4.305097 4.999637 0.000000 10 H 1.087680 2.465440 4.306857 2.495227 0.000000 11 C 3.702110 5.306345 4.627620 2.671675 4.599806 12 H 4.616023 6.007165 4.919503 3.719320 5.570004 13 H 4.059613 5.924133 5.568022 2.474533 4.781945 14 C 4.232912 4.599902 2.672756 4.638720 5.318679 15 H 4.931124 5.554328 3.699637 4.932382 6.012449 16 H 4.867279 4.762079 2.445443 5.581836 5.927326 17 S 4.878083 5.542953 4.080317 4.868698 5.851444 18 O 4.633864 5.850030 4.805739 4.001902 5.547121 19 O 4.854337 5.113275 3.821110 5.292518 5.725508 11 12 13 14 15 11 C 0.000000 12 H 1.085930 0.000000 13 H 1.084097 1.817165 0.000000 14 C 2.865702 2.678259 3.929729 0.000000 15 H 2.687338 2.101121 3.715427 1.084422 0.000000 16 H 3.947627 3.710976 5.007048 1.083197 1.798770 17 S 3.064715 3.053318 3.756660 2.274885 2.539131 18 O 2.019758 2.147362 2.441972 2.827719 2.769944 19 O 4.111091 4.325103 4.754556 2.994907 3.626990 16 17 18 19 16 H 0.000000 17 S 2.759432 0.000000 18 O 3.681028 1.467117 0.000000 19 O 3.143300 1.429261 2.624668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746244 0.8173287 0.6929641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7691508992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000214 -0.000116 -0.000108 Rot= 1.000000 0.000021 0.000001 -0.000033 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) = -0.621858166858E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295538 0.000489181 -0.000115706 2 6 -0.000362317 0.000414054 0.000402224 3 6 0.000617981 0.000245078 -0.001211537 4 6 0.000152526 -0.001590828 -0.000679126 5 6 -0.000835189 0.000044248 0.000480705 6 6 0.000046785 -0.000365350 0.000293652 7 1 -0.000007303 0.000008461 0.000014489 8 1 -0.000005837 0.000024193 0.000013949 9 1 -0.000051285 -0.000007575 0.000028599 10 1 -0.000005946 0.000036366 0.000029330 11 6 -0.005717889 -0.002447504 -0.003295732 12 1 0.000310219 0.000103266 0.000107047 13 1 -0.000439573 -0.000275440 -0.000378840 14 6 -0.003683032 0.000096955 -0.003657708 15 1 0.000173998 -0.000136784 0.000110725 16 1 -0.000122490 -0.000007873 -0.000215962 17 16 0.002948279 -0.000343816 0.004793889 18 8 0.006034918 0.003042028 0.003000022 19 8 0.000650617 0.000671341 0.000279980 ------------------------------------------------------------------- Cartesian Forces: Max 0.006034918 RMS 0.001734383 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 = 0.000004474 at pt 68 Maximum DWI gradient std dev = 0.038576088 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53148 # 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 2.559195 -1.157226 -0.211295 2 6 0 1.467267 -1.388883 0.564368 3 6 0 0.533374 -0.324590 0.890061 4 6 0 0.801311 0.994658 0.365906 5 6 0 1.969340 1.182607 -0.474718 6 6 0 2.819723 0.156981 -0.743937 7 1 0 3.261174 -1.955307 -0.454136 8 1 0 1.256324 -2.381291 0.960915 9 1 0 2.143816 2.180544 -0.877312 10 1 0 3.702460 0.294207 -1.364312 11 6 0 -0.141925 2.003773 0.509894 12 1 0 -0.830918 2.056340 1.348400 13 1 0 -0.079755 2.920842 -0.065863 14 6 0 -0.672047 -0.611491 1.525846 15 1 0 -1.193181 0.131206 2.120230 16 1 0 -0.887714 -1.620021 1.857951 17 16 0 -2.011324 -0.269657 -0.250146 18 8 0 -1.678372 1.161138 -0.405529 19 8 0 -1.770134 -1.366686 -1.136792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359274 0.000000 3 C 2.451575 1.452912 0.000000 4 C 2.837944 2.482772 1.444626 0.000000 5 C 2.427373 2.818570 2.489229 1.451298 0.000000 6 C 1.441778 2.435261 2.851184 2.451009 1.359242 7 H 1.090266 2.139226 3.450652 3.927556 3.393488 8 H 2.137729 1.089321 2.181214 3.458050 3.907787 9 H 3.428822 3.908576 3.463066 2.180421 1.090138 10 H 2.177879 3.398336 3.938047 3.449776 2.141107 11 C 4.219962 3.755341 2.453942 1.388790 2.470064 12 H 4.924685 4.214964 2.782121 2.180970 3.453782 13 H 4.859614 4.622143 3.438393 2.161686 2.717980 14 C 3.708964 2.470920 1.392686 2.469000 3.768019 15 H 4.601781 3.436475 2.168422 2.793062 4.223829 16 H 4.046868 2.696797 2.152776 3.451891 4.632367 17 S 4.656064 3.743887 2.789010 3.144666 4.243252 18 O 4.834202 4.163934 2.962729 2.602240 3.648431 19 O 4.432100 3.657212 3.240409 3.800839 4.573938 6 7 8 9 10 6 C 0.000000 7 H 2.177298 0.000000 8 H 3.434176 2.490633 0.000000 9 H 2.137626 4.304977 4.997705 0.000000 10 H 1.087622 2.466468 4.306803 2.494957 0.000000 11 C 3.708651 5.308932 4.624642 2.679589 4.605927 12 H 4.616559 6.007301 4.919278 3.717292 5.569151 13 H 4.062719 5.923630 5.563452 2.480073 4.784385 14 C 4.234965 4.603955 2.677677 4.636778 5.320678 15 H 4.930265 5.551772 3.695501 4.931591 6.011314 16 H 4.865455 4.761453 2.445630 5.578183 5.925955 17 S 4.874922 5.539157 4.074701 4.864360 5.848644 18 O 4.621224 5.840694 4.798793 3.983827 5.533912 19 O 4.852081 5.111414 3.819587 5.288589 5.723602 11 12 13 14 15 11 C 0.000000 12 H 1.086539 0.000000 13 H 1.084609 1.819821 0.000000 14 C 2.855310 2.678442 3.919404 0.000000 15 H 2.684181 2.105493 3.714941 1.084652 0.000000 16 H 3.937682 3.711940 4.997329 1.083484 1.796912 17 S 3.039867 3.059243 3.734193 2.250480 2.539435 18 O 1.977043 2.143789 2.401563 2.808044 2.770493 19 O 4.089332 4.333061 4.731508 2.977542 3.631080 16 17 18 19 16 H 0.000000 17 S 2.744094 0.000000 18 O 3.671965 1.477219 0.000000 19 O 3.132304 1.431009 2.633071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823344 0.8202517 0.6946884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0759381985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000156 -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) = -0.749138923982E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=8.60D-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=8.43D-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=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 0.000532909 0.000847219 -0.000229486 2 6 -0.000580715 0.000766720 0.000712624 3 6 0.001093395 0.000375862 -0.002088450 4 6 0.000256217 -0.002697919 -0.001205769 5 6 -0.001372759 0.000059457 0.000930808 6 6 0.000099370 -0.000672778 0.000513876 7 1 -0.000019961 0.000007685 0.000017074 8 1 -0.000014168 0.000045539 0.000019553 9 1 -0.000086678 -0.000015579 0.000054796 10 1 -0.000014214 0.000062423 0.000040135 11 6 -0.010303862 -0.004612380 -0.006026204 12 1 0.000490792 0.000191337 0.000280886 13 1 -0.000764263 -0.000471299 -0.000666850 14 6 -0.006420789 0.000272890 -0.006556025 15 1 0.000295698 -0.000190186 0.000245419 16 1 -0.000198238 -0.000001283 -0.000366904 17 16 0.004975703 -0.000797221 0.008411880 18 8 0.010866676 0.005862838 0.005492743 19 8 0.001164888 0.000966676 0.000419893 ------------------------------------------------------------------- Cartesian Forces: Max 0.010866676 RMS 0.003111212 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 = 0.000004752 at pt 68 Maximum DWI gradient std dev = 0.017207881 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79725 # 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 2.560141 -1.155683 -0.211697 2 6 0 1.466332 -1.387448 0.565648 3 6 0 0.535323 -0.323883 0.886241 4 6 0 0.801623 0.989760 0.363708 5 6 0 1.966957 1.182646 -0.472953 6 6 0 2.819890 0.155772 -0.742980 7 1 0 3.260690 -1.955282 -0.453842 8 1 0 1.255975 -2.380232 0.961276 9 1 0 2.141951 2.180170 -0.876072 10 1 0 3.702054 0.295589 -1.363522 11 6 0 -0.161083 1.994817 0.498240 12 1 0 -0.822748 2.060834 1.358417 13 1 0 -0.096627 2.910352 -0.080846 14 6 0 -0.683842 -0.610949 1.513397 15 1 0 -1.187322 0.128484 2.127253 16 1 0 -0.891847 -1.619942 1.850051 17 16 0 -2.007920 -0.270256 -0.244255 18 8 0 -1.663013 1.169689 -0.397709 19 8 0 -1.768482 -1.365525 -1.136289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361763 0.000000 3 C 2.448927 1.449389 0.000000 4 C 2.833090 2.476639 1.438616 0.000000 5 C 2.426500 2.816860 2.483267 1.447484 0.000000 6 C 1.438626 2.434370 2.846695 2.448202 1.361939 7 H 1.090304 2.140447 3.447449 3.922839 3.394216 8 H 2.139214 1.089216 2.180262 3.452589 3.905971 9 H 3.426979 3.906778 3.457930 2.179588 1.090037 10 H 2.176432 3.398936 3.933619 3.446403 2.142555 11 C 4.223117 3.754030 2.451917 1.398228 2.476165 12 H 4.924954 4.214145 2.784633 2.185229 3.450737 13 H 4.858824 4.618645 3.434369 2.166369 2.719761 14 C 3.714312 2.474759 1.400749 2.467927 3.766870 15 H 4.600354 3.431988 2.170773 2.794243 4.221588 16 H 4.047538 2.695321 2.155346 3.447840 4.628565 17 S 4.653195 3.738247 2.783700 3.138597 4.238263 18 O 4.824623 4.154493 2.951604 2.585839 3.630773 19 O 4.431239 3.655283 3.237771 3.795101 4.570196 6 7 8 9 10 6 C 0.000000 7 H 2.175880 0.000000 8 H 3.432439 2.490386 0.000000 9 H 2.139042 4.304859 4.995805 0.000000 10 H 1.087582 2.467537 4.306740 2.494629 0.000000 11 C 3.716035 5.312087 4.622068 2.688318 4.612739 12 H 4.616702 6.007323 4.919540 3.714380 5.567663 13 H 4.065981 5.923267 5.559301 2.485313 4.786671 14 C 4.237362 4.608318 2.682926 4.635193 5.323022 15 H 4.929172 5.548779 3.690916 4.930865 6.009945 16 H 4.863534 4.760666 2.445629 5.574632 5.924545 17 S 4.872164 5.535476 4.069192 4.860577 5.846088 18 O 4.609085 5.831933 4.792627 3.965811 5.520941 19 O 4.849969 5.109414 3.817951 5.284992 5.721686 11 12 13 14 15 11 C 0.000000 12 H 1.087227 0.000000 13 H 1.085218 1.822199 0.000000 14 C 2.844967 2.679876 3.909730 0.000000 15 H 2.681427 2.111397 3.715388 1.084929 0.000000 16 H 3.927836 3.714107 4.988417 1.083822 1.794754 17 S 3.015404 3.067111 3.714298 2.226790 2.540950 18 O 1.933741 2.141065 2.363022 2.789583 2.772332 19 O 4.067839 4.342568 4.710857 2.960856 3.636003 16 17 18 19 16 H 0.000000 17 S 2.730089 0.000000 18 O 3.664582 1.488607 0.000000 19 O 3.122730 1.432714 2.642713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895288 0.8230081 0.6962597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3603292764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000106 -0.000074 -0.000029 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) = -0.959304385702E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-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=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-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 0.000883765 0.001320769 -0.000416166 2 6 -0.000871832 0.001209585 0.001138508 3 6 0.001817452 0.000464889 -0.003186127 4 6 0.000531487 -0.004053903 -0.001903104 5 6 -0.002012438 0.000128926 0.001562629 6 6 0.000193479 -0.001146910 0.000790004 7 1 -0.000039955 0.000002542 0.000014334 8 1 -0.000024633 0.000068717 0.000020678 9 1 -0.000126489 -0.000026941 0.000082457 10 1 -0.000029293 0.000091335 0.000043417 11 6 -0.016153064 -0.007279264 -0.009411044 12 1 0.000754331 0.000342717 0.000499691 13 1 -0.001095917 -0.000679834 -0.000955160 14 6 -0.009748147 0.000516171 -0.009943129 15 1 0.000468356 -0.000262989 0.000432775 16 1 -0.000264739 0.000008238 -0.000516777 17 16 0.007124095 -0.001764647 0.012674799 18 8 0.016796596 0.009893708 0.008532539 19 8 0.001796948 0.001166890 0.000539676 ------------------------------------------------------------------- Cartesian Forces: Max 0.016796596 RMS 0.004815781 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 = 0.000003841 at pt 69 Maximum DWI gradient std dev = 0.009241030 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06304 # 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 2.561216 -1.154080 -0.212211 2 6 0 1.465330 -1.385991 0.567025 3 6 0 0.537586 -0.323326 0.882386 4 6 0 0.802289 0.984862 0.361401 5 6 0 1.964610 1.182804 -0.471016 6 6 0 2.820132 0.154355 -0.742020 7 1 0 3.260097 -1.955357 -0.453710 8 1 0 1.255631 -2.379262 0.961506 9 1 0 2.140211 2.179782 -0.874923 10 1 0 3.701548 0.296882 -1.362983 11 6 0 -0.180637 1.985908 0.486627 12 1 0 -0.813431 2.066198 1.368066 13 1 0 -0.111930 2.900812 -0.094307 14 6 0 -0.695518 -0.610340 1.501407 15 1 0 -1.180937 0.125535 2.134462 16 1 0 -0.895407 -1.619784 1.842942 17 16 0 -2.004794 -0.271149 -0.238549 18 8 0 -1.647745 1.179007 -0.389939 19 8 0 -1.766843 -1.364602 -1.135852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364536 0.000000 3 C 2.446094 1.445482 0.000000 4 C 2.828061 2.470395 1.432777 0.000000 5 C 2.425684 2.815229 2.477200 1.443291 0.000000 6 C 1.435178 2.433465 2.841986 2.445193 1.364942 7 H 1.090322 2.141790 3.443943 3.917923 3.395091 8 H 2.140850 1.089117 2.179156 3.447169 3.904239 9 H 3.425065 3.905050 3.452838 2.178615 1.089928 10 H 2.174839 3.399656 3.928994 3.442749 2.144159 11 C 4.226779 3.753049 2.450516 1.408516 2.482769 12 H 4.925008 4.213315 2.787643 2.189340 3.446754 13 H 4.858165 4.615387 3.430870 2.171251 2.721301 14 C 3.720008 2.478703 1.409294 2.467328 3.765913 15 H 4.598695 3.426995 2.173129 2.795599 4.219099 16 H 4.048306 2.693641 2.157995 3.444026 4.624781 17 S 4.650668 3.732771 2.779013 3.133244 4.233696 18 O 4.815624 4.145628 2.941341 2.569994 3.613266 19 O 4.430523 3.653381 3.235419 3.789748 4.566730 6 7 8 9 10 6 C 0.000000 7 H 2.174300 0.000000 8 H 3.430580 2.490063 0.000000 9 H 2.140633 4.304758 4.993980 0.000000 10 H 1.087568 2.468651 4.306682 2.494252 0.000000 11 C 3.724080 5.315680 4.619858 2.697729 4.620090 12 H 4.616317 6.007112 4.920205 3.710512 5.565442 13 H 4.069342 5.923016 5.555551 2.490258 4.788800 14 C 4.239990 4.612856 2.688412 4.633906 5.325596 15 H 4.927832 5.545406 3.686013 4.930147 6.008339 16 H 4.861566 4.759772 2.445547 5.571218 5.923138 17 S 4.869747 5.531900 4.063821 4.857273 5.843744 18 O 4.597368 5.823677 4.787199 3.947831 5.508166 19 O 4.847955 5.107292 3.816254 5.281649 5.719740 11 12 13 14 15 11 C 0.000000 12 H 1.088030 0.000000 13 H 1.085935 1.824067 0.000000 14 C 2.834675 2.682450 3.900650 0.000000 15 H 2.678983 2.118631 3.716498 1.085311 0.000000 16 H 3.918099 3.717350 4.980217 1.084241 1.792386 17 S 2.991276 3.076320 3.696630 2.203792 2.543084 18 O 1.889937 2.138637 2.326099 2.772308 2.774944 19 O 4.046530 4.353044 4.692261 2.944790 3.641256 16 17 18 19 16 H 0.000000 17 S 2.717013 0.000000 18 O 3.658552 1.501118 0.000000 19 O 3.114119 1.434369 2.653398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962567 0.8256252 0.6976954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6271150160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.126616301126E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-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=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-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 0.001324061 0.001854522 -0.000642583 2 6 -0.001203125 0.001676151 0.001644207 3 6 0.002639064 0.000382324 -0.004367841 4 6 0.000890036 -0.005416563 -0.002777847 5 6 -0.002686902 0.000268430 0.002310445 6 6 0.000320115 -0.001727637 0.001106757 7 1 -0.000064652 -0.000006626 0.000007282 8 1 -0.000032626 0.000088626 0.000017917 9 1 -0.000166412 -0.000038804 0.000107878 10 1 -0.000050124 0.000121595 0.000039421 11 6 -0.022710710 -0.010243778 -0.013156713 12 1 0.001073251 0.000537905 0.000706486 13 1 -0.001401888 -0.000875031 -0.001213684 14 6 -0.013278115 0.000769670 -0.013473522 15 1 0.000659791 -0.000351109 0.000624127 16 1 -0.000330419 0.000015550 -0.000668263 17 16 0.009206504 -0.003150958 0.017242871 18 8 0.023305706 0.014785032 0.011837496 19 8 0.002506445 0.001310701 0.000655568 ------------------------------------------------------------------- Cartesian Forces: Max 0.023305706 RMS 0.006696198 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 = 0.000001526 at pt 71 Maximum DWI gradient std dev = 0.005914970 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32884 # 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 2.562395 -1.152452 -0.212782 2 6 0 1.464299 -1.384547 0.568475 3 6 0 0.539945 -0.323044 0.878568 4 6 0 0.803108 0.980153 0.358933 5 6 0 1.962313 1.183070 -0.468959 6 6 0 2.820424 0.152811 -0.741045 7 1 0 3.259425 -1.955509 -0.453689 8 1 0 1.255334 -2.378396 0.961643 9 1 0 2.138566 2.179404 -0.873858 10 1 0 3.700962 0.298125 -1.362636 11 6 0 -0.200454 1.976943 0.475009 12 1 0 -0.803276 2.072162 1.376915 13 1 0 -0.125967 2.892029 -0.106512 14 6 0 -0.706978 -0.609709 1.489776 15 1 0 -1.174376 0.122387 2.141413 16 1 0 -0.898707 -1.619630 1.836217 17 16 0 -2.001874 -0.272263 -0.232950 18 8 0 -1.632514 1.188952 -0.382208 19 8 0 -1.765194 -1.363824 -1.135450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367497 0.000000 3 C 2.443209 1.441311 0.000000 4 C 2.823111 2.464323 1.427444 0.000000 5 C 2.424952 2.813707 2.471304 1.438867 0.000000 6 C 1.431556 2.432569 2.837283 2.442133 1.368145 7 H 1.090315 2.143198 3.440266 3.913050 3.396088 8 H 2.142574 1.089029 2.177879 3.442037 3.902626 9 H 3.423145 3.903422 3.448019 2.177481 1.089811 10 H 2.173171 3.400477 3.924396 3.438971 2.145854 11 C 4.230781 3.752299 2.449692 1.419225 2.489754 12 H 4.924735 4.212399 2.790986 2.192998 3.441834 13 H 4.857614 4.612337 3.427903 2.176026 2.722650 14 C 3.725866 2.482662 1.417945 2.467149 3.765079 15 H 4.596838 3.421636 2.175335 2.797042 4.216387 16 H 4.049183 2.691882 2.160543 3.440554 4.621082 17 S 4.648408 3.727440 2.774688 3.128385 4.229477 18 O 4.807093 4.137262 2.931768 2.554435 3.595878 19 O 4.429901 3.651495 3.233134 3.784651 4.563463 6 7 8 9 10 6 C 0.000000 7 H 2.172627 0.000000 8 H 3.428654 2.489655 0.000000 9 H 2.142347 4.304692 4.992265 0.000000 10 H 1.087584 2.469818 4.306639 2.493832 0.000000 11 C 3.732553 5.319532 4.617912 2.707665 4.627788 12 H 4.615286 6.006562 4.921158 3.705659 5.562419 13 H 4.072735 5.922840 5.552147 2.494948 4.790780 14 C 4.242707 4.617422 2.694039 4.632822 5.328260 15 H 4.926249 5.541733 3.680933 4.929378 6.006511 16 H 4.859606 4.758839 2.445506 5.567961 5.921774 17 S 4.867588 5.528410 4.058603 4.854346 5.841564 18 O 4.585958 5.815824 4.782423 3.929854 5.495523 19 O 4.845992 5.105065 3.814545 5.278469 5.717740 11 12 13 14 15 11 C 0.000000 12 H 1.088988 0.000000 13 H 1.086783 1.825236 0.000000 14 C 2.824374 2.685972 3.892028 0.000000 15 H 2.676715 2.126921 3.717963 1.085845 0.000000 16 H 3.908424 3.721477 4.972564 1.084767 1.789906 17 S 2.967363 3.086200 3.680728 2.181378 2.545212 18 O 1.845683 2.135933 2.290451 2.756106 2.777790 19 O 4.025259 4.363858 4.675260 2.929218 3.646330 16 17 18 19 16 H 0.000000 17 S 2.704409 0.000000 18 O 3.653493 1.514547 0.000000 19 O 3.105968 1.435976 2.664890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026165 0.8281430 0.6990231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8829902240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000040 -0.000047 -0.000011 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) = -0.167267297196E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-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=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-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 0.001787721 0.002350007 -0.000843449 2 6 -0.001501763 0.002074689 0.002153729 3 6 0.003290670 0.000031485 -0.005438554 4 6 0.001133335 -0.006467675 -0.003779112 5 6 -0.003286938 0.000463515 0.003056062 6 6 0.000454751 -0.002285164 0.001434747 7 1 -0.000089259 -0.000018251 -0.000001498 8 1 -0.000033104 0.000100627 0.000013775 9 1 -0.000201273 -0.000047444 0.000128678 10 1 -0.000073843 0.000151426 0.000030988 11 6 -0.029066636 -0.013230169 -0.016823982 12 1 0.001393286 0.000736499 0.000834744 13 1 -0.001650518 -0.001036111 -0.001416865 14 6 -0.016474112 0.000975496 -0.016753630 15 1 0.000824992 -0.000444562 0.000760190 16 1 -0.000405880 0.000016106 -0.000826132 17 16 0.011061948 -0.004683240 0.021685540 18 8 0.029603231 0.019847571 0.014999507 19 8 0.003233392 0.001465196 0.000785263 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603231 RMS 0.008519023 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 = 0.000003348 at pt 27 Maximum DWI gradient std dev = 0.004610855 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59466 # 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 2.563648 -1.150838 -0.213359 2 6 0 1.463280 -1.383152 0.569971 3 6 0 0.542195 -0.323119 0.874835 4 6 0 0.803876 0.975772 0.356261 5 6 0 1.960089 1.183429 -0.466831 6 6 0 2.820748 0.151224 -0.740045 7 1 0 3.258707 -1.955716 -0.453737 8 1 0 1.255128 -2.377644 0.961731 9 1 0 2.136994 2.179055 -0.872855 10 1 0 3.700312 0.299355 -1.362424 11 6 0 -0.220403 1.967813 0.463336 12 1 0 -0.792605 2.078455 1.384613 13 1 0 -0.139011 2.883807 -0.117728 14 6 0 -0.718159 -0.609092 1.478373 15 1 0 -1.167944 0.119072 2.147743 16 1 0 -0.902029 -1.619541 1.829511 17 16 0 -1.999085 -0.273529 -0.227376 18 8 0 -1.617280 1.199381 -0.374503 19 8 0 -1.763511 -1.363095 -1.135051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370542 0.000000 3 C 2.440402 1.437015 0.000000 4 C 2.818463 2.458660 1.422854 0.000000 5 C 2.424321 2.812315 2.465801 1.434374 0.000000 6 C 1.427888 2.431701 2.832780 2.439168 1.371432 7 H 1.090283 2.144613 3.436556 3.908442 3.397177 8 H 2.144322 1.088953 2.176442 3.437386 3.901154 9 H 3.421280 3.901917 3.443643 2.176194 1.089690 10 H 2.171500 3.401366 3.920013 3.435223 2.147568 11 C 4.234955 3.751684 2.449338 1.429951 2.497002 12 H 4.924051 4.211340 2.794480 2.195944 3.436021 13 H 4.857147 4.609469 3.425434 2.180436 2.723854 14 C 3.731716 2.486572 1.426369 2.467290 3.764301 15 H 4.594808 3.416048 2.177247 2.798467 4.213484 16 H 4.050175 2.690169 2.162845 3.437474 4.617526 17 S 4.646333 3.722231 2.770457 3.123776 4.225533 18 O 4.798922 4.129329 2.922701 2.538899 3.578596 19 O 4.429320 3.649614 3.230708 3.779654 4.560318 6 7 8 9 10 6 C 0.000000 7 H 2.170939 0.000000 8 H 3.426717 2.489158 0.000000 9 H 2.144122 4.304676 4.990682 0.000000 10 H 1.087626 2.471047 4.306616 2.493374 0.000000 11 C 3.741219 5.323468 4.616123 2.717968 4.635640 12 H 4.613535 6.005597 4.922282 3.699842 5.558570 13 H 4.076084 5.922700 5.549029 2.499417 4.792604 14 C 4.245388 4.621894 2.699732 4.631839 5.330880 15 H 4.924431 5.537841 3.675798 4.928505 6.004472 16 H 4.857705 4.757937 2.445626 5.564870 5.920486 17 S 4.865598 5.524978 4.053539 4.851697 5.839491 18 O 4.574751 5.808284 4.778216 3.911865 5.482956 19 O 4.844030 5.102751 3.812871 5.275369 5.715663 11 12 13 14 15 11 C 0.000000 12 H 1.090141 0.000000 13 H 1.087798 1.825597 0.000000 14 C 2.813984 2.690213 3.883722 0.000000 15 H 2.674492 2.135985 3.719520 1.086548 0.000000 16 H 3.898738 3.726269 4.965288 1.085409 1.787388 17 S 2.943536 3.096115 3.666152 2.159387 2.546786 18 O 1.801035 2.132451 2.255772 2.740828 2.780412 19 O 4.003870 4.374429 4.659413 2.913977 3.650788 16 17 18 19 16 H 0.000000 17 S 2.691852 0.000000 18 O 3.649052 1.528687 0.000000 19 O 3.097829 1.437541 2.676957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087260 0.8306027 0.7002721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1348409647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000022 -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) = -0.216880120224E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-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 0.002198981 0.002715822 -0.000954638 2 6 -0.001694013 0.002326700 0.002586691 3 6 0.003546589 -0.000580130 -0.006252689 4 6 0.001074450 -0.007001617 -0.004814333 5 6 -0.003716714 0.000679654 0.003680584 6 6 0.000570133 -0.002686233 0.001743874 7 1 -0.000108636 -0.000029953 -0.000008835 8 1 -0.000022858 0.000102394 0.000011628 9 1 -0.000226853 -0.000049910 0.000144703 10 1 -0.000096736 0.000179189 0.000022478 11 6 -0.034303586 -0.015936621 -0.019973536 12 1 0.001656287 0.000896319 0.000842221 13 1 -0.001817304 -0.001149867 -0.001549790 14 6 -0.018899356 0.001088902 -0.019478262 15 1 0.000926535 -0.000531354 0.000801634 16 1 -0.000496858 0.000007383 -0.000990144 17 16 0.012600619 -0.006055710 0.025632939 18 8 0.034889690 0.024326106 0.017611602 19 8 0.003919630 0.001698928 0.000943873 ------------------------------------------------------------------- Cartesian Forces: Max 0.034889690 RMS 0.010056493 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 = 0.000005476 at pt 28 Maximum DWI gradient std dev = 0.003854051 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86048 # 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 2.564951 -1.149265 -0.213896 2 6 0 1.462313 -1.381837 0.571491 3 6 0 0.544181 -0.323582 0.871194 4 6 0 0.804423 0.971789 0.353353 5 6 0 1.957953 1.183863 -0.464667 6 6 0 2.821087 0.149669 -0.739007 7 1 0 3.257975 -1.955962 -0.453814 8 1 0 1.255050 -2.377009 0.961810 9 1 0 2.135481 2.178757 -0.871882 10 1 0 3.699610 0.300606 -1.362287 11 6 0 -0.240355 1.958450 0.451576 12 1 0 -0.781707 2.084842 1.390916 13 1 0 -0.151240 2.876006 -0.128174 14 6 0 -0.729045 -0.608518 1.467061 15 1 0 -1.161870 0.115603 2.153195 16 1 0 -0.905591 -1.619560 1.822543 17 16 0 -1.996356 -0.274890 -0.221739 18 8 0 -1.602033 1.210169 -0.366825 19 8 0 -1.761766 -1.362333 -1.134626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373584 0.000000 3 C 2.437762 1.432721 0.000000 4 C 2.814267 2.453560 1.419109 0.000000 5 C 2.423803 2.811067 2.460826 1.429952 0.000000 6 C 1.424281 2.430880 2.828606 2.436404 1.374708 7 H 1.090230 2.145990 3.432927 3.904249 3.398334 8 H 2.146039 1.088887 2.174881 3.433327 3.899836 9 H 3.419521 3.900552 3.439804 2.174785 1.089566 10 H 2.169880 3.402294 3.915964 3.431619 2.149240 11 C 4.239161 3.751129 2.449335 1.440384 2.504404 12 H 4.922905 4.210101 2.797963 2.198007 3.429386 13 H 4.856733 4.606768 3.423406 2.184309 2.724935 14 C 3.737437 2.490406 1.434347 2.467638 3.763531 15 H 4.592625 3.410345 2.178766 2.799784 4.210424 16 H 4.051286 2.688608 2.164824 3.434786 4.614151 17 S 4.644364 3.717114 2.766081 3.119183 4.221793 18 O 4.791041 4.121789 2.913987 2.523194 3.561427 19 O 4.428727 3.647726 3.227958 3.774590 4.557222 6 7 8 9 10 6 C 0.000000 7 H 2.169305 0.000000 8 H 3.424814 2.488571 0.000000 9 H 2.145906 4.304727 4.989248 0.000000 10 H 1.087686 2.472339 4.306614 2.492879 0.000000 11 C 3.749880 5.327350 4.614410 2.728492 4.643475 12 H 4.611030 6.004179 4.923477 3.693110 5.553902 13 H 4.079309 5.922559 5.546159 2.503667 4.794243 14 C 4.247944 4.626197 2.705453 4.630882 5.333357 15 H 4.922391 5.533797 3.670697 4.927495 6.002234 16 H 4.855907 4.757126 2.446009 5.561947 5.919295 17 S 4.863700 5.521581 4.048621 4.849242 5.837471 18 O 4.563679 5.801002 4.774520 3.893874 5.470435 19 O 4.842026 5.100363 3.811272 5.272276 5.713477 11 12 13 14 15 11 C 0.000000 12 H 1.091512 0.000000 13 H 1.089018 1.825120 0.000000 14 C 2.803453 2.694951 3.875634 0.000000 15 H 2.672223 2.145575 3.721000 1.087413 0.000000 16 H 3.888990 3.731520 4.958271 1.086159 1.784881 17 S 2.919709 3.105538 3.652581 2.137623 2.547384 18 O 1.756096 2.127826 2.221884 2.726328 2.782502 19 O 3.982252 4.384279 4.644379 2.898884 3.654304 16 17 18 19 16 H 0.000000 17 S 2.678991 0.000000 18 O 3.644959 1.543353 0.000000 19 O 3.089345 1.439072 2.689387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146997 0.8330407 0.7014678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3885793137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -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) = -0.273396332714E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-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=6.54D-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=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505465 0.002906026 -0.000940704 2 6 -0.001741548 0.002394878 0.002891498 3 6 0.003329533 -0.001348543 -0.006772247 4 6 0.000639964 -0.007013474 -0.005786661 5 6 -0.003934454 0.000881597 0.004109389 6 6 0.000648457 -0.002853085 0.002014802 7 1 -0.000119010 -0.000039194 -0.000012124 8 1 -0.000001401 0.000094276 0.000014332 9 1 -0.000241036 -0.000045183 0.000157507 10 1 -0.000115414 0.000203722 0.000017985 11 6 -0.037770263 -0.018069987 -0.022273409 12 1 0.001822049 0.000990344 0.000727270 13 1 -0.001887220 -0.001208760 -0.001609606 14 6 -0.020363799 0.001084137 -0.021492704 15 1 0.000948482 -0.000602311 0.000742571 16 1 -0.000600768 -0.000011406 -0.001152954 17 16 0.013793728 -0.007060703 0.028863442 18 8 0.038560735 0.027643671 0.019363133 19 8 0.004526501 0.002053995 0.001138482 ------------------------------------------------------------------- Cartesian Forces: Max 0.038560735 RMS 0.011151854 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 = 0.000006621 at pt 28 Maximum DWI gradient std dev = 0.003237064 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12630 # 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 2.566290 -1.147752 -0.214355 2 6 0 1.461426 -1.380624 0.573025 3 6 0 0.545799 -0.324431 0.867614 4 6 0 0.804618 0.968199 0.350178 5 6 0 1.955907 1.184363 -0.462490 6 6 0 2.821432 0.148200 -0.737913 7 1 0 3.257261 -1.956229 -0.453889 8 1 0 1.255136 -2.376494 0.961921 9 1 0 2.134019 2.178528 -0.870901 10 1 0 3.698867 0.301908 -1.362171 11 6 0 -0.260174 1.948836 0.439718 12 1 0 -0.770814 2.091144 1.395687 13 1 0 -0.162734 2.868546 -0.138023 14 6 0 -0.739673 -0.608015 1.455697 15 1 0 -1.156310 0.111978 2.157610 16 1 0 -0.909561 -1.619725 1.815088 17 16 0 -1.993621 -0.276307 -0.215951 18 8 0 -1.586801 1.221206 -0.359204 19 8 0 -1.759928 -1.361462 -1.134150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376561 0.000000 3 C 2.435343 1.428530 0.000000 4 C 2.810593 2.449087 1.416199 0.000000 5 C 2.423406 2.809975 2.456428 1.425700 0.000000 6 C 1.420810 2.430119 2.824820 2.433902 1.377906 7 H 1.090162 2.147300 3.429455 3.900546 3.399545 8 H 2.147686 1.088831 2.173250 3.429893 3.898682 9 H 3.417901 3.899341 3.436521 2.173300 1.089444 10 H 2.168347 3.403240 3.912299 3.428230 2.150828 11 C 4.243297 3.750597 2.449578 1.450327 2.511855 12 H 4.921274 4.208662 2.801309 2.199109 3.421999 13 H 4.856340 4.604229 3.421757 2.187562 2.725875 14 C 3.742964 2.494167 1.441770 2.468088 3.762740 15 H 4.590303 3.404601 2.179843 2.800921 4.207234 16 H 4.052522 2.687279 2.166464 3.432452 4.610984 17 S 4.642435 3.712054 2.761355 3.114392 4.218188 18 O 4.783420 4.114639 2.905522 2.507214 3.544405 19 O 4.428075 3.645810 3.224727 3.769276 4.554094 6 7 8 9 10 6 C 0.000000 7 H 2.167772 0.000000 8 H 3.422981 2.487899 0.000000 9 H 2.147662 4.304856 4.987974 0.000000 10 H 1.087758 2.473697 4.306630 2.492348 0.000000 11 C 3.758378 5.331080 4.612737 2.739095 4.651149 12 H 4.607766 6.002295 4.924674 3.685527 5.548441 13 H 4.082327 5.922380 5.543525 2.507650 4.795637 14 C 4.250324 4.630300 2.711199 4.629901 5.335633 15 H 4.920142 5.529648 3.665684 4.926334 5.999806 16 H 4.854244 4.756458 2.446734 5.559194 5.918215 17 S 4.861829 5.518198 4.043833 4.846915 5.835458 18 O 4.552722 5.793961 4.771312 3.875926 5.457961 19 O 4.839931 5.097909 3.809778 5.269122 5.711150 11 12 13 14 15 11 C 0.000000 12 H 1.093106 0.000000 13 H 1.090479 1.823836 0.000000 14 C 2.792780 2.700005 3.867722 0.000000 15 H 2.669879 2.155511 3.722336 1.088420 0.000000 16 H 3.879172 3.737071 4.951461 1.087006 1.782415 17 S 2.895860 3.114074 3.639824 2.115850 2.546693 18 O 1.711041 2.121855 2.188747 2.712478 2.783892 19 O 3.960353 4.393052 4.629930 2.883732 3.656646 16 17 18 19 16 H 0.000000 17 S 2.665535 0.000000 18 O 3.641029 1.558387 0.000000 19 O 3.080231 1.440577 2.701978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206413 0.8354880 0.7026299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6488613837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -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) = -0.334135967048E-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=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-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=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686825 0.002921851 -0.000797536 2 6 -0.001646660 0.002282880 0.003051551 3 6 0.002695783 -0.002138980 -0.007043651 4 6 -0.000120539 -0.006640956 -0.006622562 5 6 -0.003950798 0.001044025 0.004319194 6 6 0.000684504 -0.002772992 0.002240684 7 1 -0.000118350 -0.000043842 -0.000009730 8 1 0.000029537 0.000078527 0.000023604 9 1 -0.000243617 -0.000033904 0.000169290 10 1 -0.000127559 0.000224213 0.000020465 11 6 -0.039116097 -0.019362057 -0.023511905 12 1 0.001875564 0.001011078 0.000520542 13 1 -0.001853843 -0.001208627 -0.001601432 14 6 -0.020889676 0.000951496 -0.022763299 15 1 0.000894797 -0.000653310 0.000602385 16 1 -0.000708536 -0.000039547 -0.001303284 17 16 0.014632458 -0.007621855 0.031288119 18 8 0.040238056 0.029462748 0.020050887 19 8 0.005038149 0.002539251 0.001366679 ------------------------------------------------------------------- Cartesian Forces: Max 0.040238056 RMS 0.011724240 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 = 0.000007113 at pt 19 Maximum DWI gradient std dev = 0.002855797 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39213 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567660 -1.146301 -0.214702 2 6 0 1.460635 -1.379532 0.574571 3 6 0 0.546975 -0.325652 0.864025 4 6 0 0.804364 0.964947 0.346691 5 6 0 1.953941 1.184919 -0.460307 6 6 0 2.821777 0.146861 -0.736740 7 1 0 3.256597 -1.956497 -0.453928 8 1 0 1.255425 -2.376098 0.962108 9 1 0 2.132601 2.178384 -0.869865 10 1 0 3.698096 0.303293 -1.362021 11 6 0 -0.279706 1.939019 0.427775 12 1 0 -0.760087 2.097239 1.398876 13 1 0 -0.173486 2.861400 -0.147415 14 6 0 -0.750128 -0.607617 1.444112 15 1 0 -1.151367 0.108164 2.160898 16 1 0 -0.914080 -1.620082 1.806947 17 16 0 -1.990819 -0.277760 -0.209902 18 8 0 -1.571655 1.232397 -0.351696 19 8 0 -1.757952 -1.360402 -1.133591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379439 0.000000 3 C 2.433164 1.424508 0.000000 4 C 2.807445 2.445241 1.414047 0.000000 5 C 2.423131 2.809045 2.452597 1.421676 0.000000 6 C 1.417522 2.429427 2.821426 2.431675 1.380985 7 H 1.090082 2.148529 3.426180 3.897342 3.400801 8 H 2.149242 1.088780 2.171602 3.427066 3.897696 9 H 3.416438 3.898295 3.433771 2.171786 1.089326 10 H 2.166922 3.404191 3.909017 3.425079 2.152307 11 C 4.247290 3.750083 2.449990 1.459657 2.519233 12 H 4.919155 4.207020 2.804438 2.199246 3.413918 13 H 4.855932 4.601861 3.420435 2.190175 2.726616 14 C 3.748274 2.497885 1.448613 2.468549 3.761913 15 H 4.587845 3.398858 2.180468 2.801840 4.203933 16 H 4.053893 2.686241 2.167795 3.430419 4.608038 17 S 4.640486 3.706998 2.756086 3.109206 4.214648 18 O 4.776076 4.107910 2.897255 2.490931 3.527588 19 O 4.427315 3.643829 3.220849 3.763502 4.550838 6 7 8 9 10 6 C 0.000000 7 H 2.166371 0.000000 8 H 3.421237 2.487149 0.000000 9 H 2.149366 4.305068 4.986870 0.000000 10 H 1.087834 2.475117 4.306664 2.491778 0.000000 11 C 3.766580 5.334593 4.611115 2.749616 4.658527 12 H 4.603757 5.999950 4.925830 3.677147 5.542218 13 H 4.085049 5.922124 5.541139 2.511271 4.796699 14 C 4.252512 4.634207 2.717002 4.628868 5.337680 15 H 4.917690 5.525422 3.660780 4.925016 5.997193 16 H 4.852737 4.755973 2.447870 5.556612 5.917254 17 S 4.859931 5.514805 4.039150 4.844666 5.833416 18 O 4.541903 5.787185 4.768616 3.858095 5.445572 19 O 4.837690 5.095388 3.808417 5.265830 5.708636 11 12 13 14 15 11 C 0.000000 12 H 1.094914 0.000000 13 H 1.092205 1.821828 0.000000 14 C 2.782013 2.705252 3.859994 0.000000 15 H 2.667497 2.165686 3.723556 1.089550 0.000000 16 H 3.869335 3.742821 4.944866 1.087941 1.780006 17 S 2.872047 3.121456 3.627800 2.093772 2.544466 18 O 1.666141 2.114497 2.156446 2.699163 2.784541 19 O 3.938180 4.400501 4.615918 2.868266 3.657635 16 17 18 19 16 H 0.000000 17 S 2.651203 0.000000 18 O 3.637139 1.573651 0.000000 19 O 3.070232 1.442062 2.714530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266485 0.8379726 0.7037723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9193137921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.396144932004E-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=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-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=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-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=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002745345 0.002792371 -0.000539722 2 6 -0.001436407 0.002018875 0.003072362 3 6 0.001764687 -0.002840445 -0.007145752 4 6 -0.001082370 -0.006063411 -0.007275930 5 6 -0.003802050 0.001150843 0.004319175 6 6 0.000681210 -0.002475421 0.002422705 7 1 -0.000105900 -0.000042309 -0.000000655 8 1 0.000066999 0.000057985 0.000040300 9 1 -0.000235448 -0.000017529 0.000182126 10 1 -0.000131619 0.000240138 0.000031690 11 6 -0.038191283 -0.019575705 -0.023558990 12 1 0.001822245 0.000965715 0.000267576 13 1 -0.001717388 -0.001147373 -0.001533477 14 6 -0.020600104 0.000692342 -0.023314259 15 1 0.000780954 -0.000684779 0.000410688 16 1 -0.000808260 -0.000076250 -0.001429263 17 16 0.015092737 -0.007758691 0.032888211 18 8 0.039701345 0.029624678 0.019545119 19 8 0.005455308 0.003138967 0.001618098 ------------------------------------------------------------------- Cartesian Forces: Max 0.039701345 RMS 0.011742254 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= -0.0023296555 Current lowest Hessian eigenvalue = 0.0002843364 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002619775 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65795 # 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 2.569070 -1.144908 -0.214899 2 6 0 1.459955 -1.378577 0.576138 3 6 0 0.547645 -0.327240 0.860313 4 6 0 0.803578 0.961933 0.342819 5 6 0 1.952032 1.185529 -0.458114 6 6 0 2.822120 0.145685 -0.735450 7 1 0 3.256026 -1.956738 -0.453888 8 1 0 1.255963 -2.375825 0.962428 9 1 0 2.131220 2.178347 -0.868711 10 1 0 3.697308 0.304802 -1.361769 11 6 0 -0.298740 1.929116 0.415783 12 1 0 -0.749613 2.103064 1.400500 13 1 0 -0.183407 2.854592 -0.156479 14 6 0 -0.760550 -0.607371 1.432084 15 1 0 -1.147113 0.104085 2.163000 16 1 0 -0.919289 -1.620697 1.797891 17 16 0 -1.987886 -0.279245 -0.203448 18 8 0 -1.556719 1.243648 -0.344407 19 8 0 -1.755775 -1.359062 -1.132917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382201 0.000000 3 C 2.431218 1.420695 0.000000 4 C 2.804780 2.441978 1.412540 0.000000 5 C 2.422978 2.808284 2.449291 1.417898 0.000000 6 C 1.414439 2.428813 2.818396 2.429699 1.383923 7 H 1.089997 2.149673 3.423115 3.894597 3.402096 8 H 2.150699 1.088731 2.169986 3.424791 3.896882 9 H 3.415144 3.897422 3.431501 2.170276 1.089214 10 H 2.165615 3.405143 3.906085 3.422150 2.153662 11 C 4.251084 3.749607 2.450534 1.468288 2.526379 12 H 4.916553 4.205186 2.807323 2.198471 3.405173 13 H 4.855465 4.599683 3.419409 2.192167 2.727060 14 C 3.753381 2.501608 1.454912 2.468949 3.761042 15 H 4.585238 3.393114 2.180651 2.802527 4.200531 16 H 4.055410 2.685536 2.168866 3.428627 4.605317 17 S 4.638465 3.701877 2.750056 3.103418 4.211102 18 O 4.769079 4.101681 2.889185 2.474398 3.511074 19 O 4.426387 3.641726 3.216111 3.757007 4.547322 6 7 8 9 10 6 C 0.000000 7 H 2.165118 0.000000 8 H 3.419598 2.486330 0.000000 9 H 2.151004 4.305369 4.985943 0.000000 10 H 1.087909 2.476599 4.306718 2.491166 0.000000 11 C 3.774352 5.337841 4.609602 2.759845 4.665456 12 H 4.599010 5.997157 4.926935 3.667994 5.535249 13 H 4.087368 5.921744 5.539043 2.514374 4.797301 14 C 4.254506 4.637948 2.722926 4.627765 5.339491 15 H 4.915034 5.521117 3.655968 4.923546 5.994389 16 H 4.851398 4.755701 2.449477 5.554197 5.916415 17 S 4.857958 5.511381 4.034535 4.842455 5.831316 18 O 4.531299 5.780742 4.766507 3.840501 5.433346 19 O 4.835221 5.092784 3.807210 5.262299 5.705867 11 12 13 14 15 11 C 0.000000 12 H 1.096910 0.000000 13 H 1.094208 1.819221 0.000000 14 C 2.771263 2.710642 3.852507 0.000000 15 H 2.665190 2.176081 3.724782 1.090798 0.000000 16 H 3.859595 3.748748 4.938552 1.088964 1.777662 17 S 2.848424 3.127518 3.616530 2.070986 2.540456 18 O 1.621810 2.105877 2.125192 2.686276 2.784505 19 O 3.915806 4.406459 4.602244 2.852147 3.657095 16 17 18 19 16 H 0.000000 17 S 2.635668 0.000000 18 O 3.633212 1.589019 0.000000 19 O 3.059052 1.443535 2.726806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328226 0.8405238 0.7049048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2028560972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000026 -0.000045 -0.000131 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) = -0.456393500546E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-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=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-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=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-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 0.002693903 0.002555450 -0.000188092 2 6 -0.001146838 0.001639022 0.002967152 3 6 0.000662394 -0.003385486 -0.007152562 4 6 -0.002093688 -0.005434408 -0.007717469 5 6 -0.003525814 0.001191223 0.004129267 6 6 0.000646571 -0.002007704 0.002564080 7 1 -0.000081465 -0.000033386 0.000016070 8 1 0.000107675 0.000035504 0.000064607 9 1 -0.000217548 0.000002370 0.000197611 10 1 -0.000126394 0.000250985 0.000052721 11 6 -0.034957609 -0.018514738 -0.022334441 12 1 0.001679347 0.000869490 0.000015517 13 1 -0.001483201 -0.001024950 -0.001414223 14 6 -0.019626603 0.000313188 -0.023173399 15 1 0.000626332 -0.000699965 0.000197478 16 1 -0.000887351 -0.000120733 -0.001520014 17 16 0.015115828 -0.007537867 0.033656486 18 8 0.036827015 0.028078983 0.017763520 19 8 0.005787448 0.003823023 0.001875690 ------------------------------------------------------------------- Cartesian Forces: Max 0.036827015 RMS 0.011203072 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002563923 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92375 # 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 2.570544 -1.143552 -0.214893 2 6 0 1.459395 -1.377779 0.577746 3 6 0 0.547725 -0.329225 0.856301 4 6 0 0.802173 0.959018 0.338435 5 6 0 1.950150 1.186191 -0.455892 6 6 0 2.822467 0.144710 -0.733982 7 1 0 3.255610 -1.956911 -0.453701 8 1 0 1.256819 -2.375677 0.962964 9 1 0 2.129869 2.178446 -0.867342 10 1 0 3.696526 0.306493 -1.361322 11 6 0 -0.316952 1.919342 0.403820 12 1 0 -0.739398 2.108621 1.400620 13 1 0 -0.192309 2.848199 -0.165345 14 6 0 -0.771137 -0.607348 1.419306 15 1 0 -1.143610 0.099593 2.163848 16 1 0 -0.925365 -1.621681 1.787597 17 16 0 -1.984754 -0.280778 -0.196373 18 8 0 -1.542213 1.254855 -0.337516 19 8 0 -1.753288 -1.357308 -1.132081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384843 0.000000 3 C 2.429482 1.417110 0.000000 4 C 2.802518 2.439228 1.411559 0.000000 5 C 2.422947 2.807702 2.446453 1.414360 0.000000 6 C 1.411573 2.428285 2.815682 2.427913 1.386706 7 H 1.089907 2.150736 3.420250 3.892233 3.403428 8 H 2.152057 1.088683 2.168446 3.423000 3.896250 9 H 3.414024 3.896736 3.429656 2.168797 1.089110 10 H 2.164432 3.406099 3.903452 3.419392 2.154878 11 C 4.254617 3.749223 2.451216 1.476123 2.533056 12 H 4.913474 4.203189 2.809993 2.196877 3.395760 13 H 4.854883 4.597738 3.418688 2.193580 2.727053 14 C 3.758317 2.505406 1.460727 2.469228 3.760127 15 H 4.582440 3.387326 2.180407 2.803001 4.197033 16 H 4.057087 2.685202 2.169735 3.427020 4.602823 17 S 4.636319 3.696597 2.742975 3.096784 4.207472 18 O 4.762579 4.096110 2.881379 2.457758 3.495044 19 O 4.425206 3.639403 3.210183 3.749422 4.543355 6 7 8 9 10 6 C 0.000000 7 H 2.164020 0.000000 8 H 3.418074 2.485452 0.000000 9 H 2.152570 4.305760 4.985206 0.000000 10 H 1.087983 2.478140 4.306798 2.490510 0.000000 11 C 3.781517 5.340776 4.608317 2.769463 4.671725 12 H 4.593513 5.993926 4.928017 3.658036 5.527514 13 H 4.089141 5.921180 5.537321 2.516720 4.797256 14 C 4.256316 4.641569 2.729073 4.626580 5.341067 15 H 4.912150 5.516693 3.651183 4.921931 5.991372 16 H 4.850232 4.755666 2.451624 5.551948 5.915693 17 S 4.855866 5.507908 4.029944 4.840259 5.829145 18 O 4.521066 5.774777 4.765143 3.823339 5.421434 19 O 4.832398 5.090067 3.806183 5.258379 5.702741 11 12 13 14 15 11 C 0.000000 12 H 1.099044 0.000000 13 H 1.096475 1.816185 0.000000 14 C 2.760735 2.716218 3.845381 0.000000 15 H 2.663184 2.186801 3.726251 1.092174 0.000000 16 H 3.850176 3.754928 4.932664 1.090090 1.775381 17 S 2.825300 3.132176 3.606150 2.046932 2.534333 18 O 1.578729 2.096318 2.095382 2.673720 2.783943 19 O 3.893390 4.410806 4.588847 2.834896 3.654779 16 17 18 19 16 H 0.000000 17 S 2.618484 0.000000 18 O 3.629196 1.604348 0.000000 19 O 3.046287 1.445006 2.738482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392817 0.8431766 0.7060322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5018145813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.511914780589E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-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=7.70D-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=7.02D-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=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002548333 0.002247511 0.000237165 2 6 -0.000814584 0.001177961 0.002746601 3 6 -0.000500493 -0.003745477 -0.007117143 4 6 -0.003001467 -0.004854929 -0.007920080 5 6 -0.003146933 0.001155618 0.003765933 6 6 0.000592633 -0.001422037 0.002665446 7 1 -0.000044762 -0.000016103 0.000041989 8 1 0.000148170 0.000013580 0.000096186 9 1 -0.000190518 0.000024293 0.000216674 10 1 -0.000110346 0.000255904 0.000084333 11 6 -0.029484752 -0.016057148 -0.019816895 12 1 0.001468995 0.000740991 -0.000194574 13 1 -0.001162213 -0.000844792 -0.001251165 14 6 -0.018058291 -0.000178640 -0.022332460 15 1 0.000450795 -0.000703524 -0.000010154 16 1 -0.000932560 -0.000172669 -0.001564778 17 16 0.014596121 -0.007035828 0.033552036 18 8 0.031595551 0.024863753 0.014686102 19 8 0.006046321 0.004551536 0.002114784 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552036 RMS 0.010134124 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002798658 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18951 # 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 2.572123 -1.142203 -0.214590 2 6 0 1.458969 -1.377176 0.579419 3 6 0 0.547064 -0.331692 0.851702 4 6 0 0.800030 0.956012 0.333333 5 6 0 1.948260 1.186903 -0.453622 6 6 0 2.822830 0.143990 -0.732237 7 1 0 3.255464 -1.956940 -0.453240 8 1 0 1.258105 -2.375667 0.963851 9 1 0 2.128555 2.178731 -0.865600 10 1 0 3.695800 0.308455 -1.360518 11 6 0 -0.333777 1.910097 0.392038 12 1 0 -0.729380 2.113976 1.399319 13 1 0 -0.199832 2.842386 -0.174149 14 6 0 -0.782152 -0.607674 1.405347 15 1 0 -1.140937 0.094411 2.163329 16 1 0 -0.932546 -1.623235 1.775582 17 16 0 -1.981347 -0.282396 -0.188349 18 8 0 -1.528550 1.265853 -0.331350 19 8 0 -1.750307 -1.354930 -1.131011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387362 0.000000 3 C 2.427915 1.413771 0.000000 4 C 2.800543 2.436909 1.410985 0.000000 5 C 2.423031 2.807327 2.444044 1.411042 0.000000 6 C 1.408938 2.427860 2.813228 2.426220 1.389305 7 H 1.089818 2.151720 3.417563 3.890133 3.404781 8 H 2.153323 1.088631 2.167023 3.421618 3.895825 9 H 3.413089 3.896268 3.428187 2.167363 1.089016 10 H 2.163379 3.407069 3.901057 3.416716 2.155929 11 C 4.257791 3.749028 2.452099 1.482984 2.538866 12 H 4.909921 4.201101 2.812558 2.194607 3.385647 13 H 4.854104 4.596106 3.418332 2.194463 2.726357 14 C 3.763121 2.509366 1.466118 2.469337 3.759178 15 H 4.579359 3.381398 2.179742 2.803318 4.193460 16 H 4.058926 2.685274 2.170456 3.425553 4.600572 17 S 4.634009 3.691041 2.734410 3.088991 4.203691 18 O 4.756877 4.091500 2.874010 2.441329 3.479854 19 O 4.423627 3.636691 3.202511 3.740183 4.538631 6 7 8 9 10 6 C 0.000000 7 H 2.163080 0.000000 8 H 3.416687 2.484536 0.000000 9 H 2.154060 4.306244 4.984688 0.000000 10 H 1.088054 2.479730 4.306920 2.489807 0.000000 11 C 3.787782 5.343324 4.607475 2.777930 4.676986 12 H 4.587219 5.990267 4.929160 3.647169 5.518952 13 H 4.090145 5.920345 5.536127 2.517921 4.796272 14 C 4.257953 4.645127 2.735574 4.625307 5.342411 15 H 4.908993 5.512060 3.646291 4.920201 5.988099 16 H 4.849236 4.755883 2.454386 5.549876 5.915077 17 S 4.853632 5.504402 4.025344 4.838089 5.826927 18 O 4.511518 5.769578 4.764835 3.806991 5.410141 19 O 4.829013 5.087193 3.805377 5.253834 5.699088 11 12 13 14 15 11 C 0.000000 12 H 1.101219 0.000000 13 H 1.098942 1.812955 0.000000 14 C 2.750819 2.722168 3.838856 0.000000 15 H 2.661896 2.198120 3.728384 1.093703 0.000000 16 H 3.841504 3.761594 4.927483 1.091355 1.773156 17 S 2.803277 3.135396 3.596980 2.020826 2.525601 18 O 1.538124 2.086432 2.067767 2.661452 2.783154 19 O 3.871258 4.413407 4.575699 2.815817 3.650287 16 17 18 19 16 H 0.000000 17 S 2.599011 0.000000 18 O 3.625081 1.619429 0.000000 19 O 3.031337 1.446485 2.749024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461705 0.8459718 0.7071508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8172919556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.560042842582E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-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=7.44D-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=7.83D-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=4.90D-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=7.59D-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 0.002325930 0.001900675 0.000716920 2 6 -0.000476688 0.000666824 0.002413166 3 6 -0.001622106 -0.003915982 -0.007066440 4 6 -0.003659438 -0.004368231 -0.007845167 5 6 -0.002673613 0.001034256 0.003236919 6 6 0.000538475 -0.000775739 0.002720982 7 1 0.000004945 0.000010251 0.000079806 8 1 0.000184730 -0.000005699 0.000133705 9 1 -0.000154182 0.000046612 0.000238953 10 1 -0.000080954 0.000253194 0.000127161 11 6 -0.022085189 -0.012251348 -0.016125083 12 1 0.001213948 0.000600097 -0.000332323 13 1 -0.000775799 -0.000617781 -0.001051900 14 6 -0.015920428 -0.000777569 -0.020713830 15 1 0.000275240 -0.000700302 -0.000185522 16 1 -0.000928117 -0.000232330 -0.001550301 17 16 0.013367897 -0.006311655 0.032458969 18 8 0.024225226 0.020173700 0.010445975 19 8 0.006240123 0.005271026 0.002298009 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458969 RMS 0.008625956 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 = 0.000007028 at pt 29 Maximum DWI gradient std dev = 0.003440627 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 3.45513 # 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 2.573877 -1.140818 -0.213815 2 6 0 1.458704 -1.376851 0.581173 3 6 0 0.545395 -0.334814 0.846058 4 6 0 0.796987 0.952657 0.327207 5 6 0 1.946342 1.187649 -0.451305 6 6 0 2.823248 0.143619 -0.730055 7 1 0 3.255825 -1.956676 -0.452229 8 1 0 1.260008 -2.375821 0.965324 9 1 0 2.127322 2.179289 -0.863224 10 1 0 3.695266 0.310810 -1.359057 11 6 0 -0.348163 1.902119 0.380759 12 1 0 -0.719484 2.119271 1.396684 13 1 0 -0.205295 2.837486 -0.183004 14 6 0 -0.793843 -0.608601 1.389715 15 1 0 -1.139204 0.088051 2.161303 16 1 0 -0.941073 -1.625743 1.761180 17 16 0 -1.977632 -0.284151 -0.178913 18 8 0 -1.516540 1.276322 -0.326509 19 8 0 -1.746517 -1.351573 -1.129607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389721 0.000000 3 C 2.426460 1.410723 0.000000 4 C 2.798692 2.434949 1.410704 0.000000 5 C 2.423213 2.807217 2.442068 1.407949 0.000000 6 C 1.406581 2.427576 2.810986 2.424475 1.391641 7 H 1.089734 2.152617 3.415028 3.888139 3.406102 8 H 2.154496 1.088574 2.165781 3.420577 3.895666 9 H 3.412368 3.896083 3.427076 2.165997 1.088935 10 H 2.162480 3.408064 3.898852 3.414012 2.156756 11 C 4.260435 3.749211 2.453328 1.488528 2.543139 12 H 4.905926 4.199099 2.815251 2.191906 3.374850 13 H 4.853004 4.594943 3.418478 2.194873 2.724608 14 C 3.767771 2.513547 1.471082 2.469249 3.758256 15 H 4.575836 3.375186 2.178660 2.803620 4.189920 16 H 4.060865 2.685758 2.171067 3.424219 4.598634 17 S 4.631558 3.685124 2.723748 3.079669 4.199758 18 O 4.752554 4.088434 2.867446 2.425801 3.466264 19 O 4.421413 3.633297 3.192164 3.728430 4.532654 6 7 8 9 10 6 C 0.000000 7 H 2.162302 0.000000 8 H 3.415495 2.483632 0.000000 9 H 2.155458 4.306813 4.984460 0.000000 10 H 1.088123 2.481318 4.307113 2.489078 0.000000 11 C 3.792635 5.345363 4.607462 2.784303 4.680656 12 H 4.580084 5.986226 4.930549 3.635256 5.509506 13 H 4.090019 5.919107 5.535733 2.517345 4.793909 14 C 4.259414 4.648643 2.742532 4.623988 5.343517 15 H 4.905514 5.507063 3.641051 4.918458 5.984535 16 H 4.848402 4.756327 2.457795 5.548045 5.914538 17 S 4.851309 5.501011 4.020781 4.836059 5.824817 18 O 4.503290 5.765722 4.766151 3.792247 5.400119 19 O 4.824727 5.084134 3.804867 5.248291 5.694661 11 12 13 14 15 11 C 0.000000 12 H 1.103239 0.000000 13 H 1.101431 1.809872 0.000000 14 C 2.742324 2.728894 3.833451 0.000000 15 H 2.662128 2.210579 3.731937 1.095420 0.000000 16 H 3.834438 3.769229 4.923579 1.092813 1.771001 17 S 2.783555 3.137177 3.589681 1.991788 2.513585 18 O 1.502316 2.077319 2.043817 2.649651 2.782728 19 O 3.850079 4.414034 4.562854 2.794026 3.642998 16 17 18 19 16 H 0.000000 17 S 2.576487 0.000000 18 O 3.620993 1.633850 0.000000 19 O 3.013397 1.447972 2.757478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536346 0.8489380 0.7082340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1459609082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= -0.000016 -0.000058 -0.000231 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) = -0.598953829558E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=9.79D-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=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-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 0.002053113 0.001545932 0.001224115 2 6 -0.000177454 0.000140356 0.001960956 3 6 -0.002575425 -0.003901538 -0.006992349 4 6 -0.003934535 -0.003955602 -0.007439865 5 6 -0.002106409 0.000821066 0.002550267 6 6 0.000517575 -0.000146585 0.002715315 7 1 0.000068387 0.000045235 0.000133520 8 1 0.000212158 -0.000020547 0.000172848 9 1 -0.000108113 0.000066448 0.000261201 10 1 -0.000034539 0.000239786 0.000180999 11 6 -0.013675220 -0.007548738 -0.011723740 12 1 0.000937248 0.000467721 -0.000384300 13 1 -0.000369292 -0.000371795 -0.000830001 14 6 -0.013185583 -0.001474040 -0.018152220 15 1 0.000126722 -0.000694701 -0.000296866 16 1 -0.000853438 -0.000299803 -0.001457994 17 16 0.011206286 -0.005382778 0.030156473 18 8 0.015533595 0.014569455 0.005556951 19 8 0.006364922 0.005900127 0.002364691 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156473 RMS 0.006896249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005826 at pt 33 Maximum DWI gradient std dev = 0.004458642 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.72038 # 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 2.575897 -1.139359 -0.212265 2 6 0 1.458630 -1.376968 0.582937 3 6 0 0.542358 -0.338815 0.838747 4 6 0 0.792922 0.948681 0.319762 5 6 0 1.944463 1.188362 -0.449051 6 6 0 2.823819 0.143734 -0.727229 7 1 0 3.257181 -1.955850 -0.450096 8 1 0 1.262760 -2.376184 0.967712 9 1 0 2.126334 2.180228 -0.859867 10 1 0 3.695274 0.313657 -1.356398 11 6 0 -0.358475 1.896594 0.370532 12 1 0 -0.709824 2.124702 1.392816 13 1 0 -0.207662 2.834036 -0.191905 14 6 0 -0.806053 -0.610595 1.372392 15 1 0 -1.138416 0.079774 2.157884 16 1 0 -0.950794 -1.629871 1.743947 17 16 0 -1.973814 -0.286047 -0.167673 18 8 0 -1.507579 1.285658 -0.323914 19 8 0 -1.741457 -1.346730 -1.127784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391793 0.000000 3 C 2.425032 1.408104 0.000000 4 C 2.796777 2.433325 1.410593 0.000000 5 C 2.423440 2.807481 2.440613 1.405193 0.000000 6 C 1.404628 2.427511 2.808950 2.422534 1.393520 7 H 1.089664 2.153380 3.412650 3.886071 3.407242 8 H 2.155554 1.088508 2.164829 3.419841 3.895886 9 H 3.411914 3.896301 3.426347 2.164768 1.088874 10 H 2.161782 3.409077 3.896827 3.411218 2.157249 11 C 4.262300 3.750093 2.455154 1.492258 2.544962 12 H 4.901667 4.197594 2.818487 2.189228 3.363696 13 H 4.851441 4.594504 3.419322 2.194889 2.721399 14 C 3.772043 2.517808 1.475416 2.469026 3.757557 15 H 4.571653 3.368561 2.177232 2.804239 4.186791 16 H 4.062624 2.686490 2.171569 3.423124 4.597194 17 S 4.629255 3.679022 2.710496 3.068710 4.195945 18 O 4.750573 4.087830 2.862330 2.412505 3.455679 19 O 4.418226 3.628780 3.177884 3.713136 4.524752 6 7 8 9 10 6 C 0.000000 7 H 2.161679 0.000000 8 H 3.414633 2.482857 0.000000 9 H 2.156708 4.307420 4.984647 0.000000 10 H 1.088191 2.482735 4.307419 2.488413 0.000000 11 C 3.795339 5.346748 4.608867 2.787222 4.681971 12 H 4.572249 5.982003 4.932523 3.622355 5.499359 13 H 4.088298 5.917331 5.536538 2.514195 4.789703 14 C 4.260680 4.651993 2.749738 4.622831 5.344387 15 H 4.901763 5.501508 3.635091 4.917044 5.980755 16 H 4.847689 4.756799 2.461573 5.546659 5.913999 17 S 4.849238 5.498301 4.016613 4.834549 5.823339 18 O 4.497517 5.764219 4.769922 3.780585 5.392632 19 O 4.819095 5.081011 3.804760 5.241281 5.689218 11 12 13 14 15 11 C 0.000000 12 H 1.104782 0.000000 13 H 1.103575 1.807391 0.000000 14 C 2.736794 2.737066 3.830219 0.000000 15 H 2.665290 2.225029 3.738151 1.097303 0.000000 16 H 3.830544 3.778648 4.922016 1.094499 1.769020 17 S 2.768196 3.137596 3.585360 1.959795 2.497985 18 O 1.475106 2.070645 2.026003 2.639198 2.783839 19 O 3.831023 4.412316 4.550517 2.769071 3.632381 16 17 18 19 16 H 0.000000 17 S 2.550828 0.000000 18 O 3.617509 1.646828 0.000000 19 O 2.992016 1.449432 2.762313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616509 0.8520067 0.7091985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4712698916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000021 -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) = -0.628550530467E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=6.81D-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=3.09D-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 0.001787913 0.001218199 0.001699248 2 6 0.000026862 -0.000343031 0.001391614 3 6 -0.003158685 -0.003705284 -0.006825359 4 6 -0.003755222 -0.003536867 -0.006684120 5 6 -0.001477811 0.000531683 0.001757846 6 6 0.000582599 0.000343868 0.002629144 7 1 0.000142906 0.000084122 0.000205375 8 1 0.000222404 -0.000029723 0.000201525 9 1 -0.000054667 0.000077855 0.000273334 10 1 0.000030843 0.000212405 0.000241698 11 6 -0.006223356 -0.003128323 -0.007677698 12 1 0.000668759 0.000364197 -0.000366087 13 1 -0.000030227 -0.000163124 -0.000618989 14 6 -0.009890827 -0.002221089 -0.014506358 15 1 0.000044137 -0.000688008 -0.000304757 16 1 -0.000689437 -0.000370417 -0.001269879 17 16 0.007958682 -0.004215652 0.026421757 18 8 0.007426335 0.009251849 0.001204628 19 8 0.006388792 0.006317342 0.002227078 ------------------------------------------------------------------- Cartesian Forces: Max 0.026421757 RMS 0.005291771 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 = 0.000003850 at pt 33 Maximum DWI gradient std dev = 0.004966340 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98499 # 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 2.578297 -1.137834 -0.209607 2 6 0 1.458738 -1.377734 0.584432 3 6 0 0.537855 -0.343769 0.829364 4 6 0 0.787994 0.944020 0.311046 5 6 0 1.942819 1.188889 -0.447148 6 6 0 2.824770 0.144398 -0.723623 7 1 0 3.260262 -1.954140 -0.445930 8 1 0 1.266409 -2.376807 0.971151 9 1 0 2.125904 2.181553 -0.855388 10 1 0 3.696490 0.316902 -1.351834 11 6 0 -0.363728 1.894355 0.361643 12 1 0 -0.700877 2.130436 1.387790 13 1 0 -0.206388 2.832338 -0.200850 14 6 0 -0.817559 -0.614271 1.354960 15 1 0 -1.137907 0.068866 2.154234 16 1 0 -0.960324 -1.636410 1.724782 17 16 0 -1.970654 -0.287899 -0.154945 18 8 0 -1.502874 1.293277 -0.324159 19 8 0 -1.734741 -1.339972 -1.125635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.423511 1.406095 0.000000 4 C 2.794705 2.432114 1.410540 0.000000 5 C 2.423612 2.808211 2.439764 1.403011 0.000000 6 C 1.403240 2.427744 2.807145 2.420412 1.394717 7 H 1.089624 2.153921 3.410451 3.883871 3.407974 8 H 2.156454 1.088434 2.164287 3.419431 3.896574 9 H 3.411747 3.897014 3.426009 2.163806 1.088835 10 H 2.161318 3.410051 3.895008 3.408489 2.157355 11 C 4.263333 3.752011 2.457806 1.494042 2.544010 12 H 4.897575 4.197211 2.822762 2.187167 3.353005 13 H 4.849413 4.594999 3.420949 2.194670 2.716740 14 C 3.775424 2.521531 1.478705 2.468973 3.757482 15 H 4.566623 3.361473 2.175713 2.805768 4.184796 16 H 4.063530 2.686852 2.171919 3.422555 4.596503 17 S 4.627995 3.673575 2.695293 3.056945 4.193037 18 O 4.751776 4.090353 2.859215 2.402820 3.449468 19 O 4.413872 3.622715 3.158977 3.693896 4.514414 6 7 8 9 10 6 C 0.000000 7 H 2.161164 0.000000 8 H 3.414268 2.482381 0.000000 9 H 2.157725 4.307944 4.985340 0.000000 10 H 1.088256 2.483664 4.307856 2.487996 0.000000 11 C 3.795612 5.347559 4.612122 2.786021 4.680784 12 H 4.564274 5.978036 4.935488 3.609037 5.489197 13 H 4.084878 5.915073 5.538763 2.508291 4.783789 14 C 4.261766 4.654791 2.756222 4.622363 5.345134 15 H 4.898018 5.495207 3.627911 4.916679 5.977076 16 H 4.846948 4.756710 2.464647 5.546072 5.913283 17 S 4.848337 5.497592 4.013752 4.834315 5.823646 18 O 4.495331 5.766109 4.776638 3.773495 5.389138 19 O 4.811872 5.078312 3.805054 5.232471 5.682840 11 12 13 14 15 11 C 0.000000 12 H 1.105613 0.000000 13 H 1.104973 1.805813 0.000000 14 C 2.736028 2.747383 3.830560 0.000000 15 H 2.673040 2.242432 3.748456 1.099154 0.000000 16 H 3.831498 3.790779 4.924041 1.096320 1.767465 17 S 2.758860 3.136990 3.584776 1.927683 2.480535 18 O 1.459203 2.067560 2.016132 2.632079 2.788336 19 O 3.814780 4.407938 4.538641 2.742484 3.619195 16 17 18 19 16 H 0.000000 17 S 2.524405 0.000000 18 O 3.616018 1.657579 0.000000 19 O 2.968581 1.450777 2.762268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697828 0.8548907 0.7098971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7597152374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -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) = -0.650637920736E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-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=2.46D-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=4.47D-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 0.001630064 0.000943110 0.002039421 2 6 0.000107505 -0.000697066 0.000752806 3 6 -0.003160419 -0.003339465 -0.006416836 4 6 -0.003229995 -0.003033423 -0.005714738 5 6 -0.000902660 0.000223728 0.001004781 6 6 0.000771465 0.000574277 0.002472982 7 1 0.000216171 0.000115098 0.000285725 8 1 0.000207388 -0.000033975 0.000198297 9 1 -0.000005160 0.000072244 0.000258859 10 1 0.000106187 0.000174143 0.000297815 11 6 -0.001840551 -0.000439473 -0.005145275 12 1 0.000449527 0.000295889 -0.000326346 13 1 0.000147202 -0.000050258 -0.000473323 14 6 -0.006410176 -0.002869256 -0.010090324 15 1 0.000059431 -0.000674719 -0.000194950 16 1 -0.000451390 -0.000424602 -0.001001176 17 16 0.003971532 -0.002806407 0.021499075 18 8 0.002093090 0.005541371 -0.001279396 19 8 0.006240788 0.006428783 0.001832603 ------------------------------------------------------------------- Cartesian Forces: Max 0.021499075 RMS 0.004023310 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 = 0.000002009 at pt 33 Maximum DWI gradient std dev = 0.004005022 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24941 # 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 2.581335 -1.136294 -0.205672 2 6 0 1.458970 -1.379248 0.585219 3 6 0 0.532437 -0.349481 0.818132 4 6 0 0.782586 0.938881 0.301362 5 6 0 1.941573 1.189048 -0.445887 6 6 0 2.826474 0.145455 -0.719185 7 1 0 3.265776 -1.951432 -0.438817 8 1 0 1.270604 -2.377757 0.975103 9 1 0 2.126237 2.182985 -0.850232 10 1 0 3.699686 0.320328 -1.344763 11 6 0 -0.365428 1.894525 0.353239 12 1 0 -0.692948 2.136580 1.381434 13 1 0 -0.202664 2.831649 -0.210520 14 6 0 -0.826580 -0.620034 1.340203 15 1 0 -1.135957 0.054980 2.152669 16 1 0 -0.967385 -1.645788 1.705849 17 16 0 -1.969257 -0.289311 -0.141761 18 8 0 -1.502014 1.299352 -0.326557 19 8 0 -1.726273 -1.331115 -1.123508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.421824 1.404682 0.000000 4 C 2.792657 2.431417 1.410497 0.000000 5 C 2.423678 2.809311 2.439360 1.401504 0.000000 6 C 1.402380 2.428221 2.805514 2.418370 1.395287 7 H 1.089617 2.154203 3.408417 3.881752 3.408251 8 H 2.157192 1.088353 2.164124 3.419382 3.897628 9 H 3.411771 3.898110 3.425933 2.163182 1.088810 10 H 2.161015 3.410893 3.893356 3.406142 2.157223 11 C 4.263996 3.754974 2.461270 1.494618 2.541369 12 H 4.894031 4.198304 2.828317 2.185919 3.343295 13 H 4.847190 4.596290 3.423170 2.194382 2.711326 14 C 3.777584 2.523915 1.480772 2.469580 3.758400 15 H 4.560610 3.353737 2.174423 2.808812 4.184470 16 H 4.062870 2.685899 2.172077 3.422791 4.596553 17 S 4.629185 3.670042 2.680203 3.045891 4.191972 18 O 4.756125 4.095566 2.857963 2.396585 3.447419 19 O 4.408613 3.614946 3.136134 3.671173 4.501498 6 7 8 9 10 6 C 0.000000 7 H 2.160678 0.000000 8 H 3.414373 2.482264 0.000000 9 H 2.158479 4.308272 4.986413 0.000000 10 H 1.088314 2.483930 4.308350 2.487930 0.000000 11 C 3.794414 5.348306 4.616894 2.782075 4.678296 12 H 4.556699 5.974667 4.939623 3.595871 5.479613 13 H 4.080448 5.912703 5.542033 2.500755 4.777193 14 C 4.262846 4.656706 2.760628 4.623208 5.346065 15 H 4.894547 5.487872 3.618895 4.918102 5.973766 16 H 4.845896 4.755277 2.465433 5.546490 5.912140 17 S 4.849894 5.500587 4.013190 4.836036 5.827160 18 O 4.496825 5.771656 4.785693 3.770841 5.390075 19 O 4.803253 5.076824 3.805377 5.221629 5.676024 11 12 13 14 15 11 C 0.000000 12 H 1.105913 0.000000 13 H 1.105675 1.804943 0.000000 14 C 2.740396 2.760160 3.835119 0.000000 15 H 2.686185 2.263652 3.763721 1.100662 0.000000 16 H 3.837412 3.806162 4.929982 1.098041 1.766544 17 S 2.754348 3.135926 3.586917 1.900344 2.465224 18 O 1.451958 2.067068 2.012389 2.630275 2.798039 19 O 3.799663 4.400841 4.525875 2.717527 3.605976 16 17 18 19 16 H 0.000000 17 S 2.501488 0.000000 18 O 3.618060 1.666228 0.000000 19 O 2.946216 1.451973 2.757677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775596 0.8571963 0.7102142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9861632162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000217 -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) = -0.667385454723E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-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=2.84D-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 0.001641304 0.000707903 0.002173833 2 6 0.000130849 -0.000873097 0.000137076 3 6 -0.002625767 -0.002851354 -0.005639810 4 6 -0.002605307 -0.002489788 -0.004781546 5 6 -0.000494484 -0.000048935 0.000423946 6 6 0.001047402 0.000567334 0.002306413 7 1 0.000270149 0.000128184 0.000349501 8 1 0.000168602 -0.000037549 0.000149678 9 1 0.000024305 0.000047637 0.000209039 10 1 0.000171312 0.000138120 0.000337811 11 6 -0.000361458 0.000373613 -0.004049819 12 1 0.000303163 0.000245183 -0.000302068 13 1 0.000167575 -0.000030559 -0.000412336 14 6 -0.003414548 -0.003191748 -0.005872499 15 1 0.000146495 -0.000644197 -0.000031931 16 1 -0.000210210 -0.000432924 -0.000718623 17 16 0.000229558 -0.001339695 0.016365385 18 8 -0.000430777 0.003438520 -0.001909255 19 8 0.005841836 0.006293353 0.001265205 ------------------------------------------------------------------- Cartesian Forces: Max 0.016365385 RMS 0.003061740 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715786 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51400 # 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 2.585422 -1.134843 -0.200551 2 6 0 1.459354 -1.381419 0.584909 3 6 0 0.527075 -0.355582 0.805991 4 6 0 0.777065 0.933508 0.290975 5 6 0 1.940732 1.188666 -0.445423 6 6 0 2.829336 0.146646 -0.713852 7 1 0 3.274036 -1.947955 -0.428484 8 1 0 1.274706 -2.379167 0.978282 9 1 0 2.127123 2.183997 -0.845465 10 1 0 3.705357 0.323879 -1.334905 11 6 0 -0.365956 1.895323 0.344201 12 1 0 -0.685900 2.142989 1.373540 13 1 0 -0.198586 2.830589 -0.222025 14 6 0 -0.832090 -0.627617 1.330050 15 1 0 -1.130942 0.038545 2.154934 16 1 0 -0.970562 -1.657516 1.689032 17 16 0 -1.970324 -0.289912 -0.129122 18 8 0 -1.503950 1.304238 -0.329775 19 8 0 -1.716386 -1.320148 -1.121845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420159 1.403696 0.000000 4 C 2.791027 2.431214 1.410493 0.000000 5 C 2.423693 2.810453 2.439091 1.400539 0.000000 6 C 1.401852 2.428706 2.804026 2.416743 1.395520 7 H 1.089629 2.154298 3.406666 3.880118 3.408281 8 H 2.157768 1.088273 2.164147 3.419627 3.898712 9 H 3.411841 3.899240 3.425919 2.162840 1.088788 10 H 2.160760 3.411489 3.891860 3.404413 2.157066 11 C 4.264891 3.758554 2.465223 1.494797 2.538440 12 H 4.891166 4.200655 2.834833 2.185191 3.334450 13 H 4.845185 4.597925 3.425651 2.194078 2.706011 14 C 3.778810 2.524711 1.481881 2.471066 3.760284 15 H 4.553736 3.345282 2.173478 2.813502 4.185669 16 H 4.060632 2.683245 2.172029 3.423765 4.596986 17 S 4.633987 3.669321 2.667537 3.036673 4.193161 18 O 4.763274 4.102507 2.858326 2.392864 3.448559 19 O 4.403257 3.605841 3.111280 3.645864 4.486224 6 7 8 9 10 6 C 0.000000 7 H 2.160219 0.000000 8 H 3.414663 2.482388 0.000000 9 H 2.158987 4.308400 4.987497 0.000000 10 H 1.088361 2.483720 4.308752 2.488054 0.000000 11 C 3.793051 5.349520 4.622238 2.777424 4.675941 12 H 4.549668 5.971952 4.944704 3.583122 5.470647 13 H 4.075997 5.910686 5.545528 2.493126 4.771044 14 C 4.264160 4.657897 2.762292 4.625471 5.347500 15 H 4.891363 5.479422 3.607906 4.921417 5.970777 16 H 4.844386 4.752351 2.463163 5.547661 5.910527 17 S 4.854815 5.508361 4.015165 4.839674 5.834724 18 O 4.501655 5.780627 4.795770 3.771552 5.395207 19 O 4.793906 5.077323 3.805087 5.208453 5.669525 11 12 13 14 15 11 C 0.000000 12 H 1.106003 0.000000 13 H 1.106051 1.804466 0.000000 14 C 2.748528 2.774802 3.843105 0.000000 15 H 2.703994 2.288520 3.783482 1.101598 0.000000 16 H 3.846658 3.824188 4.938742 1.099424 1.766185 17 S 2.751959 3.134764 3.589598 1.881171 2.455475 18 O 1.448673 2.067364 2.011301 2.634100 2.813343 19 O 3.783148 4.391147 4.510212 2.696918 3.595285 16 17 18 19 16 H 0.000000 17 S 2.485065 0.000000 18 O 3.623820 1.673045 0.000000 19 O 2.927644 1.453056 2.749528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849639 0.8586006 0.7101068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1459258985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000346 -0.000174 -0.000071 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) = -0.680461742369E-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 0.001765044 0.000500633 0.002126342 2 6 0.000189678 -0.000896987 -0.000351666 3 6 -0.001876805 -0.002335207 -0.004581649 4 6 -0.002039771 -0.002034529 -0.004013623 5 6 -0.000254135 -0.000278134 0.000019341 6 6 0.001327835 0.000465057 0.002177921 7 1 0.000293879 0.000125133 0.000374855 8 1 0.000120616 -0.000045290 0.000070445 9 1 0.000027915 0.000013805 0.000134263 10 1 0.000212701 0.000115132 0.000358741 11 6 -0.000181489 0.000241941 -0.003578689 12 1 0.000217667 0.000197567 -0.000287424 13 1 0.000114344 -0.000058585 -0.000396493 14 6 -0.001406383 -0.003058928 -0.002848317 15 1 0.000228589 -0.000583011 0.000086814 16 1 -0.000042957 -0.000385437 -0.000491624 17 16 -0.002306475 -0.000181671 0.012121709 18 8 -0.001564284 0.002156280 -0.001615785 19 8 0.005174030 0.006042233 0.000694839 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121709 RMS 0.002405411 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 = 0.000000383 at pt 33 Maximum DWI gradient std dev = 0.003716633 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77863 # 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 2.590773 -1.133601 -0.194612 2 6 0 1.460041 -1.383992 0.583429 3 6 0 0.522618 -0.361620 0.794302 4 6 0 0.771799 0.928073 0.280289 5 6 0 1.940221 1.187621 -0.445826 6 6 0 2.833555 0.147804 -0.707669 7 1 0 3.284585 -1.944169 -0.415781 8 1 0 1.278162 -2.381157 0.979388 9 1 0 2.127983 2.184089 -0.842333 10 1 0 3.713424 0.327639 -1.322568 11 6 0 -0.366615 1.895502 0.334279 12 1 0 -0.679469 2.149221 1.364381 13 1 0 -0.195630 2.828172 -0.235689 14 6 0 -0.834431 -0.635903 1.324295 15 1 0 -1.122983 0.021286 2.160471 16 1 0 -0.970413 -1.669960 1.675132 17 16 0 -1.973593 -0.289674 -0.117598 18 8 0 -1.508108 1.307914 -0.332688 19 8 0 -1.706009 -1.307420 -1.120980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.418919 1.403023 0.000000 4 C 2.790107 2.431300 1.410535 0.000000 5 C 2.423715 2.811251 2.438783 1.399935 0.000000 6 C 1.401488 2.428966 2.802831 2.415724 1.395645 7 H 1.089638 2.154340 3.405470 3.879224 3.408272 8 H 2.158152 1.088210 2.164171 3.419963 3.899453 9 H 3.411859 3.900019 3.425843 2.162658 1.088770 10 H 2.160521 3.411779 3.890689 3.403355 2.156963 11 C 4.266302 3.762158 2.469201 1.494931 2.535972 12 H 4.888953 4.203687 2.841536 2.184637 3.326305 13 H 4.843694 4.599406 3.428052 2.193748 2.701376 14 C 3.779788 2.524504 1.482465 2.473044 3.762614 15 H 4.546665 3.336747 2.172795 2.819140 4.187642 16 H 4.057791 2.679682 2.171809 3.425006 4.597393 17 S 4.642368 3.671351 2.658535 3.029587 4.196198 18 O 4.772932 4.110418 2.860297 2.391233 3.452281 19 O 4.398943 3.596490 3.087008 3.619463 4.469458 6 7 8 9 10 6 C 0.000000 7 H 2.159856 0.000000 8 H 3.414829 2.482577 0.000000 9 H 2.159264 4.308385 4.988219 0.000000 10 H 1.088397 2.483400 4.308953 2.488102 0.000000 11 C 3.792254 5.351348 4.627232 2.773214 4.674404 12 H 4.543171 5.969803 4.950239 3.571077 5.462176 13 H 4.072236 5.909278 5.548477 2.486371 4.765991 14 C 4.265817 4.658939 2.761869 4.628447 5.349511 15 H 4.888398 5.470534 3.596136 4.925782 5.967934 16 H 4.842745 4.748907 2.458851 5.548998 5.908885 17 S 4.862947 5.520390 4.018904 4.844344 5.845955 18 O 4.509601 5.792482 4.805631 3.774728 5.404182 19 O 4.784992 5.080234 3.803910 5.193050 5.664301 11 12 13 14 15 11 C 0.000000 12 H 1.106057 0.000000 13 H 1.106333 1.804245 0.000000 14 C 2.758079 2.789720 3.852459 0.000000 15 H 2.723923 2.314859 3.805283 1.101976 0.000000 16 H 3.856809 3.842832 4.948204 1.100387 1.766110 17 S 2.749831 3.133565 3.591109 1.869926 2.451496 18 O 1.446759 2.067482 2.010769 2.641564 2.831886 19 O 3.764368 4.379403 4.490892 2.681409 3.587938 16 17 18 19 16 H 0.000000 17 S 2.474963 0.000000 18 O 3.631555 1.677865 0.000000 19 O 2.913894 1.454023 2.738712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923209 0.8589825 0.7096032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2488941815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000437 -0.000220 -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) = -0.691178514807E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-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=4.18D-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 0.001878674 0.000343930 0.001985122 2 6 0.000291905 -0.000836849 -0.000639056 3 6 -0.001219463 -0.001891074 -0.003538756 4 6 -0.001581365 -0.001718686 -0.003410716 5 6 -0.000121468 -0.000458646 -0.000257801 6 6 0.001545568 0.000373478 0.002082514 7 1 0.000290481 0.000113508 0.000364078 8 1 0.000081537 -0.000055761 -0.000004668 9 1 0.000015124 -0.000016513 0.000056755 10 1 0.000231234 0.000103862 0.000364203 11 6 -0.000277490 -0.000088577 -0.003258604 12 1 0.000172041 0.000155872 -0.000271886 13 1 0.000055972 -0.000093454 -0.000386170 14 6 -0.000372477 -0.002592197 -0.001250303 15 1 0.000257639 -0.000488892 0.000126434 16 1 0.000031910 -0.000307361 -0.000339123 17 16 -0.003433835 0.000421115 0.009203384 18 8 -0.002175760 0.001303729 -0.001052597 19 8 0.004329773 0.005732519 0.000227191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203384 RMS 0.001995043 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003865812 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 5.04365 # 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 2.597275 -1.132571 -0.188186 2 6 0 1.461167 -1.386731 0.581093 3 6 0 0.519324 -0.367369 0.783785 4 6 0 0.767002 0.922615 0.269598 5 6 0 1.939958 1.185912 -0.447061 6 6 0 2.839063 0.148905 -0.700753 7 1 0 3.296589 -1.940411 -0.401849 8 1 0 1.280928 -2.383718 0.978151 9 1 0 2.128341 2.183084 -0.841486 10 1 0 3.723449 0.331693 -1.308301 11 6 0 -0.367672 1.894711 0.323712 12 1 0 -0.673236 2.155082 1.354427 13 1 0 -0.194114 2.824200 -0.251148 14 6 0 -0.834775 -0.643771 1.321235 15 1 0 -1.113427 0.005135 2.167253 16 1 0 -0.968570 -1.681517 1.663920 17 16 0 -1.978196 -0.288949 -0.107134 18 8 0 -1.514137 1.310484 -0.334609 19 8 0 -1.696106 -1.293438 -1.121044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418293 1.402587 0.000000 4 C 2.789848 2.431454 1.410600 0.000000 5 C 2.423726 2.811554 2.438415 1.399554 0.000000 6 C 1.401202 2.428972 2.802067 2.415293 1.395755 7 H 1.089632 2.154417 3.404907 3.878990 3.408283 8 H 2.158351 1.088175 2.164135 3.420234 3.899720 9 H 3.411784 3.900312 3.425676 2.162530 1.088766 10 H 2.160323 3.411848 3.889978 3.402871 2.156911 11 C 4.268182 3.765469 2.472941 1.495120 2.534095 12 H 4.887183 4.206918 2.847910 2.184060 3.318649 13 H 4.842711 4.600491 3.430189 2.193387 2.697523 14 C 3.781038 2.524114 1.482847 2.474913 3.764805 15 H 4.540019 3.328923 2.172238 2.824691 4.189514 16 H 4.055476 2.676385 2.171509 3.426054 4.597600 17 S 4.653300 3.675323 2.652827 3.024223 4.200321 18 O 4.784733 4.118970 2.863732 2.391465 3.458169 19 O 4.396501 3.588084 3.064981 3.593281 4.452234 6 7 8 9 10 6 C 0.000000 7 H 2.159610 0.000000 8 H 3.414774 2.482702 0.000000 9 H 2.159355 4.308282 4.988474 0.000000 10 H 1.088423 2.483208 4.308971 2.487958 0.000000 11 C 3.792164 5.353635 4.631536 2.769644 4.673731 12 H 4.537042 5.968004 4.955910 3.559727 5.453962 13 H 4.069337 5.908403 5.550615 2.480590 4.762086 14 C 4.267770 4.660308 2.760675 4.631256 5.351953 15 H 4.885520 5.462021 3.585180 4.930014 5.965021 16 H 4.841508 4.746158 2.454304 5.550051 5.907805 17 S 4.873406 5.535119 4.023405 4.849110 5.859757 18 O 4.520363 5.806542 4.814858 3.779683 5.416495 19 O 4.777526 5.085550 3.802376 5.175979 5.661068 11 12 13 14 15 11 C 0.000000 12 H 1.106135 0.000000 13 H 1.106587 1.804203 0.000000 14 C 2.767151 2.803706 3.861302 0.000000 15 H 2.743226 2.340240 3.826346 1.102030 0.000000 16 H 3.866089 3.860375 4.956688 1.101023 1.766103 17 S 2.747324 3.132470 3.591014 1.863745 2.450948 18 O 1.445369 2.067197 2.010165 2.649993 2.850231 19 O 3.743842 4.366521 4.468516 2.669959 3.583113 16 17 18 19 16 H 0.000000 17 S 2.468850 0.000000 18 O 3.639208 1.680858 0.000000 19 O 2.904468 1.454849 2.726170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999864 0.8584734 0.7087770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3129179109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 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) = -0.700350633314E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=9.52D-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 0.001910681 0.000248089 0.001831306 2 6 0.000392712 -0.000747786 -0.000735187 3 6 -0.000750298 -0.001552031 -0.002727177 4 6 -0.001227598 -0.001498045 -0.002944749 5 6 -0.000041048 -0.000576796 -0.000442576 6 6 0.001666366 0.000315942 0.001991943 7 1 0.000272263 0.000099535 0.000336606 8 1 0.000058285 -0.000061887 -0.000052670 9 1 0.000000029 -0.000038180 -0.000006035 10 1 0.000233439 0.000097209 0.000358939 11 6 -0.000343408 -0.000334691 -0.002966331 12 1 0.000151397 0.000126392 -0.000254816 13 1 0.000015827 -0.000118269 -0.000369912 14 6 0.000068987 -0.002035236 -0.000583068 15 1 0.000245423 -0.000381392 0.000115788 16 1 0.000050727 -0.000230822 -0.000237652 17 16 -0.003639170 0.000548861 0.007289261 18 8 -0.002504422 0.000782251 -0.000464697 19 8 0.003439807 0.005356855 -0.000138973 ------------------------------------------------------------------- Cartesian Forces: Max 0.007289261 RMS 0.001713496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004234322 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30904 # 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 2.604672 -1.131674 -0.181388 2 6 0 1.462774 -1.389497 0.578339 3 6 0 0.517049 -0.372816 0.774377 4 6 0 0.762709 0.917128 0.258943 5 6 0 1.939899 1.183651 -0.449038 6 6 0 2.845640 0.149980 -0.693219 7 1 0 3.309425 -1.936777 -0.387284 8 1 0 1.283306 -2.386681 0.975217 9 1 0 2.128118 2.181095 -0.842890 10 1 0 3.734959 0.336028 -1.292551 11 6 0 -0.368982 1.893108 0.312734 12 1 0 -0.666681 2.160771 1.344008 13 1 0 -0.193738 2.818898 -0.268011 14 6 0 -0.834064 -0.650701 1.319395 15 1 0 -1.103361 -0.008816 2.173686 16 1 0 -0.966176 -1.691440 1.654982 17 16 0 -1.983403 -0.288145 -0.097482 18 8 0 -1.521680 1.312274 -0.335163 19 8 0 -1.687314 -1.278650 -1.122077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418165 1.402308 0.000000 4 C 2.790037 2.431589 1.410665 0.000000 5 C 2.423694 2.811449 2.437998 1.399302 0.000000 6 C 1.400955 2.428821 2.801694 2.415311 1.395875 7 H 1.089615 2.154545 3.404819 3.879194 3.408297 8 H 2.158422 1.088162 2.164056 3.420412 3.899601 9 H 3.411617 3.900219 3.425428 2.162404 1.088779 10 H 2.160181 3.411817 3.889678 3.402804 2.156901 11 C 4.270373 3.768471 2.476404 1.495378 2.532698 12 H 4.885569 4.210135 2.853903 2.183385 3.311198 13 H 4.842068 4.601188 3.432030 2.192989 2.694292 14 C 3.782669 2.523974 1.483162 2.476354 3.766573 15 H 4.533949 3.322116 2.171702 2.829458 4.190715 16 H 4.054201 2.673972 2.171219 3.426747 4.597643 17 S 4.665728 3.680468 2.649447 3.020075 4.205006 18 O 4.798262 4.128077 2.868279 2.393228 3.465839 19 O 4.396321 3.581446 3.045700 3.568090 4.435378 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.414559 2.482736 0.000000 9 H 2.159321 4.308124 4.988366 0.000000 10 H 1.088440 2.483190 4.308888 2.487651 0.000000 11 C 3.792655 5.356186 4.635249 2.766570 4.673732 12 H 4.531001 5.966296 4.961631 3.548779 5.445692 13 H 4.067154 5.907861 5.552056 2.475539 4.759095 14 C 4.269886 4.662107 2.759590 4.633472 5.354611 15 H 4.882516 5.454198 3.575856 4.933345 5.961799 16 H 4.840952 4.744660 2.450634 5.550725 5.907558 17 S 4.885336 5.551216 4.028142 4.853594 5.875154 18 O 4.533499 5.822253 4.823620 3.785982 5.431565 19 O 4.772061 5.093177 3.801442 5.158032 5.660149 11 12 13 14 15 11 C 0.000000 12 H 1.106252 0.000000 13 H 1.106825 1.804276 0.000000 14 C 2.775002 2.816559 3.868849 0.000000 15 H 2.760394 2.363507 3.845162 1.101976 0.000000 16 H 3.873920 3.876330 4.963639 1.101458 1.766096 17 S 2.744539 3.131907 3.589664 1.860099 2.451674 18 O 1.444247 2.066539 2.009441 2.657753 2.866112 19 O 3.722462 4.353491 4.444107 2.661417 3.579879 16 17 18 19 16 H 0.000000 17 S 2.464776 0.000000 18 O 3.645760 1.682564 0.000000 19 O 2.898706 1.455529 2.712850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080509 0.8572764 0.7076896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3507524608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000494 -0.000226 -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) = -0.708376798067E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=9.49D-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=8.15D-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 0.001863430 0.000197447 0.001701266 2 6 0.000466965 -0.000651592 -0.000701618 3 6 -0.000442947 -0.001296139 -0.002168872 4 6 -0.000959164 -0.001323110 -0.002590731 5 6 0.000019563 -0.000631669 -0.000557351 6 6 0.001688327 0.000279539 0.001887303 7 1 0.000248962 0.000087212 0.000308002 8 1 0.000047650 -0.000060639 -0.000071769 9 1 -0.000009373 -0.000051608 -0.000048336 10 1 0.000224218 0.000090476 0.000345819 11 6 -0.000342588 -0.000455140 -0.002686748 12 1 0.000145821 0.000109104 -0.000238323 13 1 -0.000007627 -0.000131908 -0.000349246 14 6 0.000242646 -0.001545475 -0.000343580 15 1 0.000218003 -0.000282611 0.000087964 16 1 0.000049697 -0.000169429 -0.000165573 17 16 -0.003422114 0.000418649 0.005938833 18 8 -0.002625336 0.000499979 0.000078809 19 8 0.002593867 0.004916914 -0.000425848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938833 RMS 0.001492579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004564616 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57460 # 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 2.612718 -1.130826 -0.174196 2 6 0 1.464842 -1.392200 0.575550 3 6 0 0.515552 -0.377988 0.765733 4 6 0 0.758881 0.911635 0.248236 5 6 0 1.940053 1.180990 -0.451648 6 6 0 2.853012 0.151042 -0.685198 7 1 0 3.322761 -1.933230 -0.372186 8 1 0 1.285628 -2.389795 0.971500 9 1 0 2.127511 2.178341 -0.846167 10 1 0 3.747506 0.340540 -1.275699 11 6 0 -0.370328 1.890992 0.301498 12 1 0 -0.659335 2.166629 1.333307 13 1 0 -0.194142 2.812574 -0.286044 14 6 0 -0.832779 -0.656649 1.317970 15 1 0 -1.093299 -0.020304 2.179037 16 1 0 -0.963646 -1.699654 1.647980 17 16 0 -1.988793 -0.287533 -0.088501 18 8 0 -1.530382 1.313617 -0.334119 19 8 0 -1.680001 -1.263439 -1.124080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402123 0.000000 4 C 2.790486 2.431702 1.410723 0.000000 5 C 2.423623 2.811097 2.437547 1.399128 0.000000 6 C 1.400732 2.428600 2.801570 2.415613 1.396005 7 H 1.089593 2.154711 3.405005 3.879647 3.408307 8 H 2.158423 1.088158 2.163960 3.420528 3.899246 9 H 3.411387 3.899894 3.425121 2.162270 1.088805 10 H 2.160086 3.411754 3.889635 3.403000 2.156920 11 C 4.272731 3.771247 2.479631 1.495690 2.531638 12 H 4.883862 4.213264 2.859647 2.182596 3.303690 13 H 4.841630 4.601597 3.433597 2.192550 2.691520 14 C 3.784555 2.524141 1.483446 2.477342 3.767899 15 H 4.528303 3.316226 2.171121 2.833208 4.191042 16 H 4.053921 2.672488 2.170987 3.427129 4.597610 17 S 4.678931 3.686306 2.647573 3.016804 4.210020 18 O 4.813124 4.137670 2.873508 2.396132 3.474957 19 O 4.398557 3.577060 3.029169 3.544339 4.419524 6 7 8 9 10 6 C 0.000000 7 H 2.159359 0.000000 8 H 3.414263 2.482711 0.000000 9 H 2.159214 4.307934 4.988040 0.000000 10 H 1.088449 2.483299 4.308767 2.487246 0.000000 11 C 3.793535 5.358864 4.638559 2.763857 4.674185 12 H 4.524769 5.964448 4.967372 3.537903 5.437073 13 H 4.065491 5.907511 5.552997 2.471045 4.756780 14 C 4.272013 4.664204 2.758891 4.635081 5.357286 15 H 4.879198 5.446982 3.568182 4.935536 5.958087 16 H 4.841040 4.744356 2.448092 5.551114 5.908066 17 S 4.898109 5.567890 4.032982 4.857834 5.891438 18 O 4.548514 5.839217 4.832164 3.793431 5.448812 19 O 4.768813 5.103096 3.801985 5.140061 5.661587 11 12 13 14 15 11 C 0.000000 12 H 1.106405 0.000000 13 H 1.107050 1.804424 0.000000 14 C 2.781646 2.828643 3.875077 0.000000 15 H 2.775048 2.384588 3.861386 1.101927 0.000000 16 H 3.880435 3.890986 4.969183 1.101768 1.766082 17 S 2.741806 3.132397 3.587542 1.857626 2.452559 18 O 1.443293 2.065589 2.008661 2.664207 2.878600 19 O 3.701074 4.341183 4.418592 2.655105 3.577734 16 17 18 19 16 H 0.000000 17 S 2.461784 0.000000 18 O 3.650987 1.683494 0.000000 19 O 2.896164 1.456080 2.699563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163927 0.8555585 0.7063795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3680432994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000073 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) = -0.715469740484E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=8.93D-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 0.001766148 0.000173165 0.001599579 2 6 0.000513532 -0.000553036 -0.000597947 3 6 -0.000248627 -0.001093326 -0.001796173 4 6 -0.000754355 -0.001169401 -0.002318675 5 6 0.000073006 -0.000638036 -0.000620439 6 6 0.001633061 0.000250795 0.001762342 7 1 0.000225139 0.000077986 0.000284201 8 1 0.000044265 -0.000053851 -0.000070192 9 1 -0.000011893 -0.000058573 -0.000072690 10 1 0.000207464 0.000082285 0.000326278 11 6 -0.000296432 -0.000481546 -0.002423309 12 1 0.000147953 0.000100039 -0.000224087 13 1 -0.000020968 -0.000137808 -0.000326755 14 6 0.000309400 -0.001172219 -0.000273340 15 1 0.000188949 -0.000203771 0.000059272 16 1 0.000045324 -0.000124470 -0.000114052 17 16 -0.003058275 0.000205592 0.004888840 18 8 -0.002601381 0.000360258 0.000556774 19 8 0.001837689 0.004435917 -0.000639627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888840 RMS 0.001307198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005037613 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84022 # 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 2.621227 -1.129960 -0.166547 2 6 0 1.467342 -1.394757 0.573014 3 6 0 0.514625 -0.382896 0.757536 4 6 0 0.755469 0.906180 0.237386 5 6 0 1.940449 1.178065 -0.454792 6 6 0 2.860917 0.152083 -0.676838 7 1 0 3.336437 -1.929695 -0.356448 8 1 0 1.288142 -2.392811 0.967807 9 1 0 2.126792 2.175038 -0.850882 10 1 0 3.760684 0.345090 -1.258128 11 6 0 -0.371524 1.888630 0.290103 12 1 0 -0.650870 2.172952 1.322411 13 1 0 -0.195076 2.805479 -0.305117 14 6 0 -0.831140 -0.661784 1.316558 15 1 0 -1.083462 -0.029576 2.183092 16 1 0 -0.961032 -1.706417 1.642527 17 16 0 -1.994151 -0.287236 -0.080155 18 8 0 -1.539932 1.314747 -0.331329 19 8 0 -1.674370 -1.248134 -1.126994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418638 1.401992 0.000000 4 C 2.791072 2.431814 1.410772 0.000000 5 C 2.423536 2.810627 2.437070 1.399003 0.000000 6 C 1.400529 2.428352 2.801557 2.416068 1.396140 7 H 1.089570 2.154895 3.405315 3.880235 3.408318 8 H 2.158395 1.088157 2.163863 3.420613 3.898775 9 H 3.411127 3.899460 3.424779 2.162142 1.088837 10 H 2.160019 3.411680 3.889700 3.403338 2.156955 11 C 4.275159 3.773871 2.482657 1.496029 2.530809 12 H 4.881890 4.216274 2.865278 2.181692 3.295934 13 H 4.841327 4.601818 3.434915 2.192073 2.689116 14 C 3.786506 2.524506 1.483701 2.477993 3.768876 15 H 4.522871 3.310992 2.170466 2.836031 4.190568 16 H 4.054335 2.671702 2.170825 3.427310 4.597561 17 S 4.692479 3.692583 2.646665 3.014214 4.215274 18 O 4.828974 4.147643 2.879031 2.399839 3.485251 19 O 4.403247 3.575176 3.015260 3.522317 4.405135 6 7 8 9 10 6 C 0.000000 7 H 2.159298 0.000000 8 H 3.413937 2.482668 0.000000 9 H 2.159069 4.307730 4.987605 0.000000 10 H 1.088453 2.483477 4.308637 2.486798 0.000000 11 C 3.794635 5.361587 4.641607 2.761424 4.674900 12 H 4.518137 5.962290 4.973098 3.526842 5.427898 13 H 4.064208 5.907292 5.553601 2.467061 4.754975 14 C 4.274026 4.666396 2.758521 4.636239 5.359819 15 H 4.875482 5.440149 3.561783 4.936704 5.953832 16 H 4.841567 4.744891 2.446460 5.551345 5.909068 17 S 4.911285 5.584727 4.037959 4.861994 5.908095 18 O 4.564936 5.857133 4.840634 3.801960 5.467698 19 O 4.767817 5.115316 3.804597 5.122810 5.665278 11 12 13 14 15 11 C 0.000000 12 H 1.106586 0.000000 13 H 1.107264 1.804629 0.000000 14 C 2.787376 2.840468 3.880247 0.000000 15 H 2.787432 2.403963 3.875300 1.101923 0.000000 16 H 3.885992 3.904891 4.973651 1.101992 1.766067 17 S 2.739417 3.134346 3.584992 1.855717 2.453168 18 O 1.442461 2.064413 2.007886 2.669193 2.887539 19 O 3.680335 4.330239 4.392673 2.650620 3.576412 16 17 18 19 16 H 0.000000 17 S 2.459480 0.000000 18 O 3.654950 1.683970 0.000000 19 O 2.896398 1.456522 2.686916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248358 0.8534409 0.7048724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669502859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000523 -0.000172 -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) = -0.721773050009E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 0.001645207 0.000163130 0.001518185 2 6 0.000539844 -0.000454287 -0.000464409 3 6 -0.000126069 -0.000924636 -0.001537450 4 6 -0.000595138 -0.001029123 -0.002097832 5 6 0.000120443 -0.000615064 -0.000647571 6 6 0.001529196 0.000223728 0.001619422 7 1 0.000202383 0.000071638 0.000265337 8 1 0.000044265 -0.000044304 -0.000057050 9 1 -0.000009741 -0.000061021 -0.000084542 10 1 0.000186683 0.000073013 0.000301620 11 6 -0.000230650 -0.000453924 -0.002180467 12 1 0.000152546 0.000095162 -0.000212997 13 1 -0.000029110 -0.000139500 -0.000303782 14 6 0.000331736 -0.000909810 -0.000270979 15 1 0.000162225 -0.000146808 0.000034965 16 1 0.000041989 -0.000093306 -0.000079723 17 16 -0.002670847 0.000007569 0.004020577 18 8 -0.002485732 0.000295604 0.000959077 19 8 0.001190769 0.003941942 -0.000782383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020577 RMS 0.001148791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005798924 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.10586 # 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 2.630066 -1.129028 -0.158394 2 6 0 1.470252 -1.397088 0.570937 3 6 0 0.514123 -0.387527 0.749590 4 6 0 0.752438 0.900811 0.226360 5 6 0 1.941105 1.174979 -0.458386 6 6 0 2.869137 0.153084 -0.668302 7 1 0 3.350361 -1.926103 -0.339946 8 1 0 1.291011 -2.395529 0.964728 9 1 0 2.126173 2.171351 -0.856673 10 1 0 3.774140 0.349548 -1.240230 11 6 0 -0.372450 1.886215 0.278620 12 1 0 -0.641121 2.179937 1.311346 13 1 0 -0.196395 2.797786 -0.325139 14 6 0 -0.829259 -0.666342 1.314927 15 1 0 -1.073971 -0.037132 2.185877 16 1 0 -0.958285 -1.712111 1.638133 17 16 0 -1.999371 -0.287265 -0.072466 18 8 0 -1.550068 1.315809 -0.326726 19 8 0 -1.670509 -1.233015 -1.130710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418982 1.401896 0.000000 4 C 2.791731 2.431939 1.410808 0.000000 5 C 2.423450 2.810113 2.436578 1.398919 0.000000 6 C 1.400347 2.428091 2.801566 2.416595 1.396273 7 H 1.089549 2.155081 3.405665 3.880895 3.408334 8 H 2.158355 1.088156 2.163772 3.420688 3.898257 9 H 3.410865 3.898981 3.424419 2.162031 1.088870 10 H 2.159968 3.411592 3.889779 3.403742 2.156997 11 C 4.277589 3.776384 2.485504 1.496371 2.530133 12 H 4.879554 4.219148 2.870894 2.180680 3.287824 13 H 4.841131 4.601916 3.436001 2.191564 2.687036 14 C 3.788361 2.524929 1.483920 2.478450 3.769618 15 H 4.517491 3.306143 2.169732 2.838171 4.189514 16 H 4.055090 2.671318 2.170717 3.427395 4.597515 17 S 4.706127 3.699183 2.646409 3.012187 4.220716 18 O 4.845522 4.157877 2.884562 2.404093 3.496493 19 O 4.410347 3.575878 3.003830 3.502217 4.392518 6 7 8 9 10 6 C 0.000000 7 H 2.159262 0.000000 8 H 3.413605 2.482631 0.000000 9 H 2.158907 4.307525 4.987122 0.000000 10 H 1.088453 2.483684 4.308505 2.486338 0.000000 11 C 3.795826 5.364300 4.644478 2.759223 4.675732 12 H 4.510992 5.959720 4.978771 3.515437 5.418062 13 H 4.063213 5.907184 5.553976 2.463590 4.753568 14 C 4.275838 4.668493 2.758310 4.637125 5.362103 15 H 4.871408 5.433480 3.556175 4.937148 5.949110 16 H 4.842288 4.745842 2.445376 5.551505 5.910267 17 S 4.924560 5.601514 4.043162 4.866198 5.924747 18 O 4.582355 5.875744 4.849083 3.811502 5.487745 19 O 4.769013 5.129797 3.809580 5.106819 5.671041 11 12 13 14 15 11 C 0.000000 12 H 1.106788 0.000000 13 H 1.107467 1.804883 0.000000 14 C 2.792517 2.852492 3.884651 0.000000 15 H 2.798039 2.422305 3.887429 1.101972 0.000000 16 H 3.890942 3.918600 4.977357 1.102154 1.766058 17 S 2.737543 3.137971 3.582193 1.854109 2.453374 18 O 1.441732 2.063053 2.007160 2.672735 2.893146 19 O 3.660705 4.321055 4.366842 2.647633 3.575715 16 17 18 19 16 H 0.000000 17 S 2.457681 0.000000 18 O 3.657756 1.684151 0.000000 19 O 2.898842 1.456871 2.675331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332271 0.8510121 0.7031894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486087139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.727399878423E-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=7.95D-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 0.001517730 0.000160940 0.001447219 2 6 0.000553449 -0.000358911 -0.000324768 3 6 -0.000046656 -0.000781820 -0.001343188 4 6 -0.000469318 -0.000901778 -0.001905150 5 6 0.000158817 -0.000577928 -0.000651097 6 6 0.001400687 0.000197620 0.001465391 7 1 0.000181190 0.000067457 0.000249653 8 1 0.000045596 -0.000034010 -0.000039080 9 1 -0.000005651 -0.000060676 -0.000088847 10 1 0.000164690 0.000063581 0.000273503 11 6 -0.000163236 -0.000402097 -0.001960293 12 1 0.000156325 0.000091712 -0.000205156 13 1 -0.000034656 -0.000139391 -0.000280766 14 6 0.000332204 -0.000735483 -0.000297823 15 1 0.000138392 -0.000108926 0.000016034 16 1 0.000039800 -0.000072762 -0.000059596 17 16 -0.002311615 -0.000135509 0.003286251 18 8 -0.002315604 0.000268477 0.001278943 19 8 0.000657855 0.003459505 -0.000861230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459505 RMS 0.001013589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006868378 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37152 # 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 2.639140 -1.127989 -0.149723 2 6 0 1.473563 -1.399129 0.569462 3 6 0 0.513951 -0.391876 0.741808 4 6 0 0.749764 0.895566 0.215192 5 6 0 1.942016 1.171799 -0.462361 6 6 0 2.877494 0.154035 -0.659749 7 1 0 3.364462 -1.922395 -0.322630 8 1 0 1.294344 -2.397810 0.962650 9 1 0 2.125761 2.167394 -0.863284 10 1 0 3.787576 0.353822 -1.222387 11 6 0 -0.373041 1.883862 0.267103 12 1 0 -0.630072 2.187681 1.300104 13 1 0 -0.198015 2.789602 -0.346012 14 6 0 -0.827212 -0.670559 1.312927 15 1 0 -1.064925 -0.043551 2.187516 16 1 0 -0.955366 -1.717136 1.634264 17 16 0 -2.004410 -0.287563 -0.065459 18 8 0 -1.560561 1.316886 -0.320339 19 8 0 -1.668415 -1.218305 -1.135080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419322 1.401826 0.000000 4 C 2.792433 2.432081 1.410829 0.000000 5 C 2.423375 2.809587 2.436077 1.398874 0.000000 6 C 1.400187 2.427818 2.801556 2.417153 1.396397 7 H 1.089527 2.155257 3.406013 3.881598 3.408359 8 H 2.158308 1.088154 2.163690 3.420758 3.897723 9 H 3.410612 3.898488 3.424049 2.161949 1.088903 10 H 2.159925 3.411483 3.889826 3.404177 2.157039 11 C 4.279979 3.778809 2.488189 1.496701 2.529553 12 H 4.876824 4.221887 2.876560 2.179574 3.279320 13 H 4.841023 4.601928 3.436867 2.191029 2.685249 14 C 3.790011 2.525296 1.484102 2.478835 3.770219 15 H 4.512072 3.301457 2.168929 2.839912 4.188152 16 H 4.055882 2.671073 2.170641 3.427454 4.597456 17 S 4.719743 3.706076 2.646640 3.010653 4.226292 18 O 4.862511 4.168261 2.889918 2.408715 3.508457 19 O 4.419741 3.579132 2.994731 3.484146 4.381822 6 7 8 9 10 6 C 0.000000 7 H 2.159247 0.000000 8 H 3.413276 2.482610 0.000000 9 H 2.158737 4.307326 4.986620 0.000000 10 H 1.088451 2.483899 4.308372 2.485886 0.000000 11 C 3.797016 5.366964 4.647222 2.757204 4.676573 12 H 4.503306 5.956701 4.984373 3.503609 5.407551 13 H 4.062438 5.907174 5.554186 2.460620 4.752473 14 C 4.277412 4.670360 2.758095 4.637879 5.364088 15 H 4.867096 5.426818 3.550913 4.937219 5.944082 16 H 4.842994 4.746838 2.444499 5.551636 5.911414 17 S 4.937729 5.618148 4.048694 4.870487 5.941124 18 O 4.600408 5.894811 4.857521 3.821926 5.508516 19 O 4.772268 5.146422 3.817020 5.092406 5.678648 11 12 13 14 15 11 C 0.000000 12 H 1.107006 0.000000 13 H 1.107660 1.805182 0.000000 14 C 2.797335 2.865060 3.888532 0.000000 15 H 2.807420 2.440285 3.898340 1.102068 0.000000 16 H 3.895563 3.932566 4.980538 1.102272 1.766063 17 S 2.736247 3.143311 3.579206 1.852681 2.453175 18 O 1.441095 2.061536 2.006510 2.674939 2.895821 19 O 3.642465 4.313818 4.341431 2.645824 3.575457 16 17 18 19 16 H 0.000000 17 S 2.456263 0.000000 18 O 3.659511 1.684109 0.000000 19 O 2.902850 1.457142 2.665076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414534 0.8483403 0.7013517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3140907240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 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) = -0.732445016749E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.001393104 0.000163303 0.001379257 2 6 0.000559352 -0.000270973 -0.000192494 3 6 0.000007008 -0.000662013 -0.001185017 4 6 -0.000369541 -0.000789069 -0.001727622 5 6 0.000185254 -0.000535974 -0.000639687 6 6 0.001263582 0.000173860 0.001308159 7 1 0.000161751 0.000064819 0.000235482 8 1 0.000047308 -0.000024147 -0.000020412 9 1 -0.000001619 -0.000058827 -0.000088974 10 1 0.000143373 0.000054822 0.000243736 11 6 -0.000104135 -0.000344320 -0.001762612 12 1 0.000157578 0.000088104 -0.000200034 13 1 -0.000038740 -0.000138717 -0.000257769 14 6 0.000320023 -0.000625115 -0.000335452 15 1 0.000117346 -0.000085677 0.000002175 16 1 0.000038013 -0.000060008 -0.000050115 17 16 -0.001999486 -0.000216998 0.002666436 18 8 -0.002114602 0.000259108 0.001513361 19 8 0.000234430 0.003007824 -0.000888418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007824 RMS 0.000898706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008226936 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63720 # 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 2.648382 -1.126810 -0.140558 2 6 0 1.477275 -1.400839 0.568679 3 6 0 0.514050 -0.395951 0.734174 4 6 0 0.747420 0.890463 0.203961 5 6 0 1.943147 1.168564 -0.466659 6 6 0 2.885849 0.154933 -0.651324 7 1 0 3.378679 -1.918520 -0.304523 8 1 0 1.298217 -2.399575 0.961796 9 1 0 2.125565 2.163240 -0.870543 10 1 0 3.800755 0.357866 -1.204929 11 6 0 -0.373276 1.881629 0.255598 12 1 0 -0.617825 2.196192 1.288658 13 1 0 -0.199881 2.780993 -0.367611 14 6 0 -0.825060 -0.674645 1.310462 15 1 0 -1.056398 -0.049386 2.188175 16 1 0 -0.952276 -1.721850 1.630422 17 16 0 -2.009263 -0.288045 -0.059144 18 8 0 -1.571198 1.318026 -0.312290 19 8 0 -1.668009 -1.204161 -1.139951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419645 1.401781 0.000000 4 C 2.793160 2.432236 1.410832 0.000000 5 C 2.423312 2.809055 2.435574 1.398869 0.000000 6 C 1.400050 2.427533 2.801518 2.417725 1.396508 7 H 1.089506 2.155416 3.406349 3.882328 3.408391 8 H 2.158254 1.088153 2.163617 3.420824 3.897182 9 H 3.410374 3.897987 3.423676 2.161899 1.088935 10 H 2.159888 3.411348 3.889832 3.404628 2.157078 11 C 4.282297 3.781158 2.490733 1.497009 2.529018 12 H 4.873717 4.224506 2.882326 2.178392 3.270434 13 H 4.840980 4.601870 3.437528 2.190474 2.683711 14 C 3.791399 2.525538 1.484248 2.479233 3.770748 15 H 4.506577 3.296770 2.168071 2.841510 4.186743 16 H 4.056498 2.670779 2.170572 3.427526 4.597359 17 S 4.733266 3.713275 2.647283 3.009551 4.231940 18 O 4.879711 4.178698 2.895007 2.413569 3.520907 19 O 4.431253 3.584816 2.987797 3.468118 4.373053 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412952 2.482600 0.000000 9 H 2.158561 4.307139 4.986106 0.000000 10 H 1.088446 2.484113 4.308234 2.485448 0.000000 11 C 3.798142 5.369548 4.649872 2.755305 4.677343 12 H 4.495108 5.953246 4.989903 3.491335 5.396413 13 H 4.061823 5.907241 5.554269 2.458100 4.751603 14 C 4.278743 4.671919 2.757762 4.638594 5.365765 15 H 4.862696 5.420067 3.545645 4.937242 5.938935 16 H 4.843540 4.747617 2.443581 5.551743 5.912338 17 S 4.950659 5.634588 4.054664 4.874830 5.957041 18 O 4.618765 5.914100 4.865942 3.833026 5.529611 19 O 4.777396 5.165009 3.826859 5.079683 5.687841 11 12 13 14 15 11 C 0.000000 12 H 1.107234 0.000000 13 H 1.107841 1.805518 0.000000 14 C 2.802031 2.878390 3.892070 0.000000 15 H 2.816083 2.458475 3.908543 1.102201 0.000000 16 H 3.900056 3.947115 4.983355 1.102360 1.766087 17 S 2.735506 3.150254 3.576033 1.851382 2.452621 18 O 1.440542 2.059886 2.005952 2.675964 2.896059 19 O 3.625740 4.308530 4.316638 2.644896 3.575472 16 17 18 19 16 H 0.000000 17 S 2.455128 0.000000 18 O 3.660334 1.683879 0.000000 19 O 2.907791 1.457350 2.656280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494401 0.8454808 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 346.2647427368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000570 -0.000109 -0.000099 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) = -0.736988033993E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=7.37D-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 0.001275602 0.000168553 0.001310044 2 6 0.000559676 -0.000193563 -0.000074878 3 6 0.000044703 -0.000563909 -0.001048457 4 6 -0.000291158 -0.000692014 -0.001559910 5 6 0.000198666 -0.000494063 -0.000618877 6 6 0.001127488 0.000153719 0.001154624 7 1 0.000144124 0.000063252 0.000221776 8 1 0.000048950 -0.000015295 -0.000003321 9 1 0.000001319 -0.000056267 -0.000086875 10 1 0.000123742 0.000047239 0.000213987 11 6 -0.000057479 -0.000290409 -0.001585878 12 1 0.000155663 0.000083559 -0.000196717 13 1 -0.000041804 -0.000137881 -0.000234831 14 6 0.000300222 -0.000558200 -0.000372842 15 1 0.000098979 -0.000072645 -0.000007333 16 1 0.000036049 -0.000052657 -0.000047581 17 16 -0.001736823 -0.000246204 0.002150750 18 8 -0.001897888 0.000256385 0.001664279 19 8 -0.000090030 0.002600399 -0.000877960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600399 RMS 0.000801114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009845495 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90289 # 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 2.657741 -1.125462 -0.130948 2 6 0 1.481384 -1.402200 0.568627 3 6 0 0.514380 -0.399781 0.726709 4 6 0 0.745372 0.885496 0.192760 5 6 0 1.944439 1.165297 -0.471230 6 6 0 2.894095 0.155793 -0.643139 7 1 0 3.392968 -1.914430 -0.285707 8 1 0 1.302679 -2.400795 0.962263 9 1 0 2.125528 2.158937 -0.878332 10 1 0 3.813504 0.361679 -1.188118 11 6 0 -0.373173 1.879527 0.244141 12 1 0 -0.604561 2.205411 1.276973 13 1 0 -0.201948 2.771998 -0.389790 14 6 0 -0.822855 -0.678769 1.307490 15 1 0 -1.048430 -0.055109 2.188037 16 1 0 -0.949046 -1.726549 1.626207 17 16 0 -2.013943 -0.288617 -0.053496 18 8 0 -1.581786 1.319246 -0.302779 19 8 0 -1.669163 -1.190657 -1.145181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419956 1.401760 0.000000 4 C 2.793903 2.432394 1.410814 0.000000 5 C 2.423255 2.808516 2.435076 1.398904 0.000000 6 C 1.399934 2.427236 2.801463 2.418306 1.396602 7 H 1.089486 2.155555 3.406672 3.883075 3.408426 8 H 2.158188 1.088153 2.163552 3.420882 3.896635 9 H 3.410148 3.897475 3.423302 2.161879 1.088966 10 H 2.159858 3.411189 3.889808 3.405090 2.157112 11 C 4.284518 3.783439 2.493164 1.497292 2.528479 12 H 4.870275 4.227030 2.888225 2.177158 3.261204 13 H 4.840973 4.601750 3.438005 2.189903 2.682368 14 C 3.792517 2.525626 1.484364 2.479694 3.771251 15 H 4.501005 3.291975 2.167176 2.843166 4.185493 16 H 4.056823 2.670331 2.170490 3.427623 4.597202 17 S 4.746677 3.720809 2.648301 3.008821 4.237589 18 O 4.896909 4.189109 2.899795 2.418546 3.533602 19 O 4.444661 3.592747 2.982837 3.454051 4.366101 6 7 8 9 10 6 C 0.000000 7 H 2.159271 0.000000 8 H 3.412633 2.482597 0.000000 9 H 2.158379 4.306963 4.985582 0.000000 10 H 1.088441 2.484325 4.308090 2.485028 0.000000 11 C 3.799154 5.372026 4.652455 2.753456 4.677979 12 H 4.486465 5.949395 4.995372 3.478633 5.384730 13 H 4.061306 5.907357 5.554254 2.455944 4.750876 14 C 4.279855 4.673146 2.757254 4.639327 5.367160 15 H 4.858348 5.413178 3.540124 4.937472 5.933847 16 H 4.843849 4.748031 2.442477 5.551822 5.912952 17 S 4.963267 5.650830 4.061163 4.879150 5.972386 18 O 4.637131 5.933391 4.874339 3.844545 5.550668 19 O 4.784171 5.185335 3.838958 5.068596 5.698352 11 12 13 14 15 11 C 0.000000 12 H 1.107466 0.000000 13 H 1.108012 1.805884 0.000000 14 C 2.806742 2.892590 3.895392 0.000000 15 H 2.824450 2.477299 3.918451 1.102361 0.000000 16 H 3.904552 3.962442 4.985913 1.102429 1.766138 17 S 2.735245 3.158589 3.572645 1.850187 2.451777 18 O 1.440064 2.058124 2.005496 2.676006 2.894389 19 O 3.610517 4.305053 4.292548 2.644590 3.575628 16 17 18 19 16 H 0.000000 17 S 2.454192 0.000000 18 O 3.660357 1.683486 0.000000 19 O 2.913132 1.457506 2.648941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571478 0.8424803 0.6973099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2022735290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 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) = -0.741094054432E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-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 0.001166308 0.000175366 0.001237930 2 6 0.000554985 -0.000128216 0.000024428 3 6 0.000071595 -0.000485381 -0.000926678 4 6 -0.000230546 -0.000610326 -0.001400791 5 6 0.000200220 -0.000454295 -0.000592038 6 6 0.000997595 0.000137819 0.001009821 7 1 0.000128217 0.000062404 0.000208049 8 1 0.000050236 -0.000007693 0.000011117 9 1 0.000002872 -0.000053446 -0.000083564 10 1 0.000106188 0.000040988 0.000185551 11 6 -0.000023942 -0.000244709 -0.001427915 12 1 0.000150630 0.000077842 -0.000194210 13 1 -0.000044022 -0.000136826 -0.000212106 14 6 0.000276213 -0.000518747 -0.000403191 15 1 0.000083195 -0.000066170 -0.000013365 16 1 0.000033690 -0.000048745 -0.000048895 17 16 -0.001518039 -0.000238230 0.001729999 18 8 -0.001676092 0.000253856 0.001738672 19 8 -0.000329305 0.002244509 -0.000842812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244509 RMS 0.000717630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011685181 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16861 # 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 2.667180 -1.123917 -0.120953 2 6 0 1.485883 -1.403217 0.569310 3 6 0 0.514909 -0.403412 0.719446 4 6 0 0.743583 0.880643 0.181677 5 6 0 1.945826 1.162009 -0.476031 6 6 0 2.902157 0.156633 -0.635275 7 1 0 3.407291 -1.910077 -0.266287 8 1 0 1.307756 -2.401480 0.964053 9 1 0 2.125559 2.154514 -0.886570 10 1 0 3.825705 0.365289 -1.172130 11 6 0 -0.372767 1.877541 0.232755 12 1 0 -0.590499 2.215234 1.265012 13 1 0 -0.204186 2.762640 -0.412402 14 6 0 -0.820638 -0.683059 1.304010 15 1 0 -1.041025 -0.061083 2.187282 16 1 0 -0.945724 -1.731456 1.621338 17 16 0 -2.018474 -0.289201 -0.048460 18 8 0 -1.592158 1.320540 -0.292057 19 8 0 -1.671716 -1.177793 -1.150654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420262 1.401764 0.000000 4 C 2.794650 2.432547 1.410774 0.000000 5 C 2.423198 2.807965 2.434590 1.398977 0.000000 6 C 1.399839 2.426930 2.801405 2.418893 1.396678 7 H 1.089466 2.155676 3.406991 3.883830 3.408458 8 H 2.158109 1.088154 2.163496 3.420926 3.896078 9 H 3.409932 3.896950 3.422932 2.161887 1.088996 10 H 2.159836 3.411010 3.889772 3.405563 2.157142 11 C 4.286623 3.785660 2.495513 1.497548 2.527892 12 H 4.866549 4.229486 2.894284 2.175896 3.251686 13 H 4.840972 4.601571 3.438323 2.189317 2.681160 14 C 3.793382 2.525560 1.484454 2.480238 3.771756 15 H 4.495369 3.287008 2.166256 2.845017 4.184551 16 H 4.056816 2.669685 2.170382 3.427746 4.596973 17 S 4.759974 3.728698 2.649670 3.008398 4.243171 18 O 4.913920 4.199422 2.904287 2.423555 3.546309 19 O 4.459732 3.602711 2.979642 3.441792 4.360780 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412317 2.482592 0.000000 9 H 2.158190 4.306797 4.985046 0.000000 10 H 1.088435 2.484535 4.307941 2.484626 0.000000 11 C 3.800017 5.374378 4.654994 2.751587 4.678437 12 H 4.477452 5.945200 5.000799 3.465539 5.372598 13 H 4.060827 5.907488 5.554163 2.454050 4.750210 14 C 4.280784 4.674055 2.756556 4.640101 5.368315 15 H 4.854165 5.406135 3.534193 4.938086 5.928954 16 H 4.843900 4.748029 2.441132 5.551859 5.913234 17 S 4.975513 5.666888 4.068256 4.883357 5.987104 18 O 4.655250 5.952483 4.882699 3.856212 5.571379 19 O 4.792351 5.207174 3.853135 5.058983 5.709921 11 12 13 14 15 11 C 0.000000 12 H 1.107699 0.000000 13 H 1.108173 1.806269 0.000000 14 C 2.811556 2.907678 3.898580 0.000000 15 H 2.832844 2.497033 3.928367 1.102539 0.000000 16 H 3.909130 3.978632 4.988274 1.102488 1.766216 17 S 2.735362 3.168046 3.569010 1.849084 2.450711 18 O 1.439650 2.056273 2.005144 2.675273 2.891323 19 O 3.596686 4.303150 4.269154 2.644706 3.575839 16 17 18 19 16 H 0.000000 17 S 2.453388 0.000000 18 O 3.659732 1.682960 0.000000 19 O 2.918483 1.457624 2.642951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645661 0.8393783 0.6951597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286649719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.744814788511E-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 0.001064784 0.000182627 0.001162667 2 6 0.000544952 -0.000074949 0.000104317 3 6 0.000090628 -0.000423504 -0.000816551 4 6 -0.000184269 -0.000542169 -0.001250758 5 6 0.000192390 -0.000417280 -0.000561087 6 6 0.000876614 0.000125781 0.000876921 7 1 0.000113830 0.000061972 0.000194154 8 1 0.000050951 -0.000001366 0.000022519 9 1 0.000003203 -0.000050580 -0.000079539 10 1 0.000090732 0.000035977 0.000159302 11 6 -0.000002238 -0.000208233 -0.001286389 12 1 0.000142929 0.000071045 -0.000191694 13 1 -0.000045489 -0.000135350 -0.000189847 14 6 0.000250515 -0.000495047 -0.000423063 15 1 0.000069842 -0.000063547 -0.000016809 16 1 0.000030983 -0.000046733 -0.000051809 17 16 -0.001334843 -0.000208260 0.001393309 18 8 -0.001457422 0.000248097 0.001747461 19 8 -0.000498092 0.001941516 -0.000793105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941516 RMS 0.000645234 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013698762 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43436 # 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 2.676668 -1.122156 -0.110634 2 6 0 1.490754 -1.403909 0.570698 3 6 0 0.515613 -0.406895 0.712412 4 6 0 0.742010 0.875875 0.170785 5 6 0 1.947243 1.158706 -0.481022 6 6 0 2.909984 0.157477 -0.627776 7 1 0 3.421625 -1.905423 -0.246372 8 1 0 1.313447 -2.401662 0.967106 9 1 0 2.125562 2.149990 -0.895192 10 1 0 3.837294 0.368741 -1.157061 11 6 0 -0.372109 1.875635 0.221447 12 1 0 -0.575864 2.225539 1.252738 13 1 0 -0.206570 2.752931 -0.435311 14 6 0 -0.818438 -0.687607 1.300055 15 1 0 -1.034160 -0.067566 2.186073 16 1 0 -0.942359 -1.736723 1.615647 17 16 0 -2.022877 -0.289737 -0.043958 18 8 0 -1.602177 1.321889 -0.280388 19 8 0 -1.675504 -1.165509 -1.156288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420571 1.401792 0.000000 4 C 2.795394 2.432686 1.410715 0.000000 5 C 2.423134 2.807400 2.434124 1.399083 0.000000 6 C 1.399762 2.426619 2.801363 2.419485 1.396734 7 H 1.089446 2.155779 3.407310 3.884582 3.408482 8 H 2.158015 1.088158 2.163447 3.420952 3.895509 9 H 3.409720 3.896410 3.422571 2.161918 1.089026 10 H 2.159823 3.410819 3.889744 3.406045 2.157166 11 C 4.288598 3.787828 2.497807 1.497781 2.527221 12 H 4.862593 4.231900 2.900514 2.174628 3.241932 13 H 4.840948 4.601335 3.438506 2.188721 2.680029 14 C 3.794027 2.525355 1.484525 2.480872 3.772281 15 H 4.489684 3.281834 2.165321 2.847147 4.184006 16 H 4.056488 2.668843 2.170244 3.427885 4.596666 17 S 4.773164 3.736949 2.651368 3.008217 4.248632 18 O 4.930587 4.209578 2.908501 2.428517 3.558829 19 O 4.476234 3.614486 2.978007 3.431143 4.356863 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412004 2.482579 0.000000 9 H 2.157994 4.306637 4.984498 0.000000 10 H 1.088429 2.484744 4.307786 2.484241 0.000000 11 C 3.800708 5.376586 4.657508 2.749638 4.678684 12 H 4.468148 5.940715 5.006203 3.452102 5.360111 13 H 4.060337 5.907602 5.554013 2.452319 4.749539 14 C 4.281569 4.674682 2.755680 4.640927 5.369277 15 H 4.850223 5.398937 3.527767 4.939189 5.924354 16 H 4.843706 4.747624 2.439551 5.551846 5.913203 17 S 4.987381 5.682783 4.075971 4.887373 6.001183 18 O 4.672914 5.971205 4.891005 3.867786 5.591501 19 O 4.801699 5.230310 3.869199 5.050624 5.722312 11 12 13 14 15 11 C 0.000000 12 H 1.107930 0.000000 13 H 1.108324 1.806663 0.000000 14 C 2.816525 2.923611 3.901689 0.000000 15 H 2.841496 2.517833 3.938498 1.102730 0.000000 16 H 3.913836 3.995691 4.990472 1.102543 1.766323 17 S 2.735748 3.178346 3.565103 1.848065 2.449481 18 O 1.439285 2.054356 2.004894 2.673971 2.887328 19 O 3.584069 4.302537 4.246380 2.645103 3.576056 16 17 18 19 16 H 0.000000 17 S 2.452667 0.000000 18 O 3.658609 1.682328 0.000000 19 O 2.923595 1.457712 2.638129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717064 0.8362074 0.6929589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459918342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000580 -0.000102 -0.000140 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) = -0.748190480023E-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 0.000969893 0.000189144 0.001084763 2 6 0.000529349 -0.000032798 0.000165238 3 6 0.000103595 -0.000374678 -0.000716620 4 6 -0.000149156 -0.000485020 -0.001110563 5 6 0.000178377 -0.000382965 -0.000527151 6 6 0.000765749 0.000116835 0.000757488 7 1 0.000100705 0.000061682 0.000180103 8 1 0.000050943 0.000003772 0.000030917 9 1 0.000002682 -0.000047764 -0.000075029 10 1 0.000077227 0.000031984 0.000135724 11 6 0.000009772 -0.000180140 -0.001159113 12 1 0.000133209 0.000063443 -0.000188648 13 1 -0.000046307 -0.000133289 -0.000168329 14 6 0.000224893 -0.000478963 -0.000431567 15 1 0.000058681 -0.000062912 -0.000018464 16 1 0.000028091 -0.000045496 -0.000054896 17 16 -0.001179161 -0.000168707 0.001128174 18 8 -0.001248298 0.000237956 0.001703854 19 8 -0.000610244 0.001687916 -0.000735882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703854 RMS 0.000581361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015850301 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70013 # 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 2.686181 -1.120165 -0.100051 2 6 0 1.495970 -1.404302 0.572744 3 6 0 0.516469 -0.410279 0.705629 4 6 0 0.740615 0.871161 0.160132 5 6 0 1.948639 1.155391 -0.486167 6 6 0 2.917548 0.158349 -0.620658 7 1 0 3.435947 -1.900436 -0.226068 8 1 0 1.319728 -2.401386 0.971321 9 1 0 2.125458 2.145379 -0.904142 10 1 0 3.848249 0.372082 -1.142942 11 6 0 -0.371250 1.873772 0.210215 12 1 0 -0.560859 2.236208 1.240117 13 1 0 -0.209088 2.742876 -0.458412 14 6 0 -0.816274 -0.692468 1.295671 15 1 0 -1.027790 -0.074728 2.184551 16 1 0 -0.938990 -1.742447 1.609055 17 16 0 -2.027175 -0.290186 -0.039900 18 8 0 -1.611743 1.323264 -0.268026 19 8 0 -1.680365 -1.153709 -1.162027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420890 1.401843 0.000000 4 C 2.796123 2.432805 1.410636 0.000000 5 C 2.423058 2.806819 2.433682 1.399218 0.000000 6 C 1.399700 2.426308 2.801349 2.420077 1.396770 7 H 1.089427 2.155867 3.407636 3.885320 3.408492 8 H 2.157906 1.088164 2.163406 3.420959 3.894928 9 H 3.409509 3.895855 3.422221 2.161967 1.089057 10 H 2.159821 3.410621 3.889738 3.406533 2.157185 11 C 4.290433 3.789948 2.500074 1.497993 2.526441 12 H 4.858453 4.234294 2.906924 2.173375 3.231997 13 H 4.840878 4.601043 3.438577 2.188116 2.678930 14 C 3.794490 2.525035 1.484582 2.481589 3.772833 15 H 4.483963 3.276439 2.164379 2.849602 4.183904 16 H 4.055878 2.667829 2.170072 3.428030 4.596283 17 S 4.786253 3.745549 2.653368 3.008222 4.253932 18 O 4.946789 4.219525 2.912467 2.433373 3.571006 19 O 4.493957 3.627855 2.977736 3.421892 4.354124 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.411696 2.482554 0.000000 9 H 2.157790 4.306482 4.983938 0.000000 10 H 1.088424 2.484952 4.307627 2.483871 0.000000 11 C 3.801213 5.378637 4.660007 2.747565 4.678705 12 H 4.458621 5.935991 5.011601 3.438372 5.347352 13 H 4.059798 5.907674 5.553814 2.450670 4.748814 14 C 4.282246 4.675068 2.754651 4.641804 5.370090 15 H 4.846567 5.391590 3.520810 4.940837 5.920101 16 H 4.843297 4.746864 2.437768 5.551774 5.912899 17 S 4.998875 5.698532 4.084298 4.891140 6.014641 18 O 4.689974 5.989423 4.899237 3.879071 5.610859 19 O 4.812004 5.254548 3.886957 5.043291 5.735327 11 12 13 14 15 11 C 0.000000 12 H 1.108156 0.000000 13 H 1.108468 1.807057 0.000000 14 C 2.821675 2.940318 3.904750 0.000000 15 H 2.850561 2.539764 3.948977 1.102928 0.000000 16 H 3.918689 4.013576 4.992524 1.102598 1.766456 17 S 2.736304 3.189231 3.560907 1.847123 2.448137 18 O 1.438957 2.052393 2.004741 2.672283 2.882796 19 O 3.572460 4.302921 4.224110 2.645690 3.576260 16 17 18 19 16 H 0.000000 17 S 2.451991 0.000000 18 O 3.657131 1.681620 0.000000 19 O 2.928335 1.457778 2.634263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785933 0.8329942 0.6907305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9562370205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000576 -0.000108 -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) = -0.751252442833E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-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 0.000880512 0.000193922 0.001004954 2 6 0.000508133 -0.000000282 0.000208633 3 6 0.000111758 -0.000335454 -0.000626127 4 6 -0.000122359 -0.000436173 -0.000980808 5 6 0.000161198 -0.000350983 -0.000490870 6 6 0.000665393 0.000109958 0.000651904 7 1 0.000088597 0.000061296 0.000165970 8 1 0.000050125 0.000007849 0.000036561 9 1 0.000001718 -0.000045021 -0.000070134 10 1 0.000065475 0.000028753 0.000114987 11 6 0.000014399 -0.000158732 -0.001044217 12 1 0.000122162 0.000055367 -0.000184867 13 1 -0.000046593 -0.000130607 -0.000147788 14 6 0.000200422 -0.000465143 -0.000429480 15 1 0.000049421 -0.000063056 -0.000018985 16 1 0.000025195 -0.000044286 -0.000057362 17 16 -0.001044310 -0.000128270 0.000921422 18 8 -0.001053460 0.000223765 0.001621653 19 8 -0.000677787 0.001477098 -0.000675446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621653 RMS 0.000524034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018130424 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96591 # 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 2.695697 -1.117940 -0.089258 2 6 0 1.501495 -1.404427 0.575387 3 6 0 0.517460 -0.413601 0.699107 4 6 0 0.739364 0.866474 0.149750 5 6 0 1.949976 1.152065 -0.491430 6 6 0 2.924839 0.159265 -0.613914 7 1 0 3.450233 -1.895101 -0.205473 8 1 0 1.326554 -2.400700 0.976576 9 1 0 2.125196 2.140691 -0.913365 10 1 0 3.858581 0.375356 -1.129751 11 6 0 -0.370240 1.871914 0.199042 12 1 0 -0.545658 2.247141 1.227115 13 1 0 -0.211732 2.732474 -0.481630 14 6 0 -0.814152 -0.697674 1.290912 15 1 0 -1.021863 -0.082663 2.182827 16 1 0 -0.935642 -1.748674 1.601546 17 16 0 -2.031383 -0.290530 -0.036199 18 8 0 -1.620793 1.324636 -0.255188 19 8 0 -1.686157 -1.142284 -1.167835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421224 1.401915 0.000000 4 C 2.796831 2.432900 1.410542 0.000000 5 C 2.422966 2.806223 2.433267 1.399377 0.000000 6 C 1.399651 2.426001 2.801370 2.420667 1.396787 7 H 1.089409 2.155942 3.407971 3.886039 3.408485 8 H 2.157783 1.088171 2.163373 3.420945 3.894334 9 H 3.409296 3.895285 3.421884 2.162030 1.089088 10 H 2.159828 3.410422 3.889763 3.407027 2.157198 11 C 4.292123 3.792023 2.502331 1.498186 2.525537 12 H 4.854173 4.236689 2.913514 2.172151 3.221921 13 H 4.840743 4.600694 3.438554 2.187506 2.677830 14 C 3.794803 2.524618 1.484629 2.482383 3.773418 15 H 4.478216 3.270819 2.163437 2.852399 4.184259 16 H 4.055030 2.666673 2.169867 3.428171 4.595827 17 S 4.799241 3.754468 2.655640 3.008368 4.259054 18 O 4.962439 4.229222 2.916209 2.438079 3.582734 19 O 4.512711 3.642617 2.978654 3.413838 4.352358 6 7 8 9 10 6 C 0.000000 7 H 2.159464 0.000000 8 H 3.411392 2.482516 0.000000 9 H 2.157579 4.306327 4.983366 0.000000 10 H 1.088419 2.485159 4.307466 2.483516 0.000000 11 C 3.801528 5.380526 4.662500 2.745340 4.678493 12 H 4.448929 5.931073 5.017009 3.424391 5.334390 13 H 4.059185 5.907683 5.553573 2.449048 4.748001 14 C 4.282845 4.675252 2.753494 4.642728 5.370795 15 H 4.843217 5.384102 3.513318 4.943044 5.916222 16 H 4.842707 4.745805 2.435828 5.551636 5.912365 17 S 5.010011 5.714143 4.093198 4.894631 6.027515 18 O 4.706330 6.007037 4.907364 3.889933 5.629345 19 O 4.823084 5.279714 3.906217 5.036774 5.748808 11 12 13 14 15 11 C 0.000000 12 H 1.108378 0.000000 13 H 1.108604 1.807447 0.000000 14 C 2.827017 2.957718 3.907779 0.000000 15 H 2.860137 2.562838 3.959879 1.103130 0.000000 16 H 3.923691 4.032223 4.994433 1.102657 1.766611 17 S 2.736951 3.200487 3.556416 1.846250 2.446715 18 O 1.438653 2.050403 2.004679 2.670362 2.878042 19 O 3.561654 4.304035 4.202208 2.646413 3.576453 16 17 18 19 16 H 0.000000 17 S 2.451334 0.000000 18 O 3.655424 1.680863 0.000000 19 O 2.932652 1.457829 2.631138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852574 0.8297596 0.6884933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8611689592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.754025575336E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=5.89D-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 0.000795640 0.000196088 0.000924122 2 6 0.000481740 0.000024131 0.000236375 3 6 0.000115968 -0.000302742 -0.000544616 4 6 -0.000101665 -0.000393336 -0.000861678 5 6 0.000143460 -0.000320947 -0.000452737 6 6 0.000575377 0.000104380 0.000559724 7 1 0.000077316 0.000060623 0.000151849 8 1 0.000048482 0.000011003 0.000039796 9 1 0.000000660 -0.000042335 -0.000064904 10 1 0.000055280 0.000026055 0.000097054 11 6 0.000013756 -0.000142102 -0.000940199 12 1 0.000110426 0.000047132 -0.000180401 13 1 -0.000046476 -0.000127393 -0.000128380 14 6 0.000177656 -0.000450286 -0.000418447 15 1 0.000041755 -0.000063229 -0.000018870 16 1 0.000022425 -0.000042662 -0.000058841 17 16 -0.000925255 -0.000092152 0.000760442 18 8 -0.000875974 0.000206661 0.001513836 19 8 -0.000710570 0.001301112 -0.000614124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513836 RMS 0.000471839 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020568793 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23171 # 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 2.705192 -1.115483 -0.078305 2 6 0 1.507287 -1.404311 0.578558 3 6 0 0.518569 -0.416891 0.692846 4 6 0 0.738232 0.861799 0.139655 5 6 0 1.951238 1.148734 -0.496773 6 6 0 2.931861 0.160240 -0.607521 7 1 0 3.464455 -1.889418 -0.184680 8 1 0 1.333864 -2.399650 0.982737 9 1 0 2.124754 2.135938 -0.922801 10 1 0 3.868321 0.378598 -1.117433 11 6 0 -0.369122 1.870031 0.187903 12 1 0 -0.530394 2.258267 1.213693 13 1 0 -0.214504 2.721717 -0.504931 14 6 0 -0.812077 -0.703233 1.285830 15 1 0 -1.016326 -0.091414 2.180986 16 1 0 -0.932329 -1.755418 1.593143 17 16 0 -2.035515 -0.290767 -0.032773 18 8 0 -1.629293 1.325976 -0.242053 19 8 0 -1.692748 -1.131131 -1.173684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421575 1.402007 0.000000 4 C 2.797513 2.432968 1.410432 0.000000 5 C 2.422857 2.805613 2.432881 1.399555 0.000000 6 C 1.399613 2.425699 2.801431 2.421253 1.396785 7 H 1.089390 2.156007 3.408318 3.886731 3.408459 8 H 2.157646 1.088180 2.163348 3.420908 3.893729 9 H 3.409079 3.894703 3.421561 2.162102 1.089119 10 H 2.159846 3.410224 3.889826 3.407522 2.157205 11 C 4.293666 3.794053 2.504591 1.498364 2.524504 12 H 4.849790 4.239106 2.920287 2.170966 3.211737 13 H 4.840531 4.600285 3.438448 2.186891 2.676711 14 C 3.794996 2.524123 1.484669 2.483244 3.774038 15 H 4.472450 3.264981 2.162499 2.855542 4.185068 16 H 4.053988 2.665406 2.169630 3.428297 4.595302 17 S 4.812123 3.763662 2.658152 3.008622 4.263995 18 O 4.977479 4.238632 2.919749 2.442609 3.593953 19 O 4.532325 3.658579 2.980603 3.406801 4.351393 6 7 8 9 10 6 C 0.000000 7 H 2.159525 0.000000 8 H 3.411093 2.482462 0.000000 9 H 2.157362 4.306172 4.982785 0.000000 10 H 1.088415 2.485364 4.307302 2.483174 0.000000 11 C 3.801655 5.382248 4.664987 2.742952 4.678055 12 H 4.439116 5.926007 5.022448 3.410188 5.321278 13 H 4.058486 5.907611 5.553287 2.447423 4.747086 14 C 4.283391 4.675271 2.752228 4.643697 5.371420 15 H 4.840174 5.376485 3.505303 4.945804 5.912720 16 H 4.841966 4.744504 2.433775 5.551431 5.911640 17 S 5.020813 5.729610 4.102604 4.897844 6.039852 18 O 4.721932 6.023979 4.915353 3.900298 5.646908 19 O 4.834789 5.305644 3.926788 5.030904 5.762632 11 12 13 14 15 11 C 0.000000 12 H 1.108594 0.000000 13 H 1.108735 1.807827 0.000000 14 C 2.832551 2.975741 3.910780 0.000000 15 H 2.870282 2.587042 3.971243 1.103333 0.000000 16 H 3.928840 4.051568 4.996191 1.102721 1.766784 17 S 2.737628 3.211952 3.551629 1.845438 2.445243 18 O 1.438363 2.048399 2.004701 2.668325 2.873297 19 O 3.551461 4.305654 4.180535 2.647241 3.576642 16 17 18 19 16 H 0.000000 17 S 2.450678 0.000000 18 O 3.653586 1.680081 0.000000 19 O 2.936545 1.457868 2.628562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917302 0.8265208 0.6862615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7622929954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000560 -0.000127 -0.000187 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) = -0.756530418267E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000714796 0.000195315 0.000842969 2 6 0.000450528 0.000041938 0.000250620 3 6 0.000116977 -0.000274488 -0.000471656 4 6 -0.000085197 -0.000354516 -0.000753218 5 6 0.000126677 -0.000292397 -0.000413090 6 6 0.000495331 0.000099202 0.000480103 7 1 0.000066737 0.000059525 0.000137845 8 1 0.000046060 0.000013356 0.000040996 9 1 -0.000000241 -0.000039671 -0.000059384 10 1 0.000046459 0.000023713 0.000081754 11 6 0.000009533 -0.000128508 -0.000845899 12 1 0.000098528 0.000038991 -0.000175483 13 1 -0.000046095 -0.000123839 -0.000110172 14 6 0.000156761 -0.000432580 -0.000400378 15 1 0.000035395 -0.000062994 -0.000018466 16 1 0.000019855 -0.000040409 -0.000059223 17 16 -0.000818420 -0.000062780 0.000634149 18 8 -0.000717313 0.000188070 0.001391610 19 8 -0.000716370 0.001152072 -0.000553077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391610 RMS 0.000423808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023233621 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49753 # 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 2.714641 -1.112804 -0.067241 2 6 0 1.513300 -1.403981 0.582183 3 6 0 0.519779 -0.420165 0.686837 4 6 0 0.737199 0.857124 0.129850 5 6 0 1.952420 1.145402 -0.502156 6 6 0 2.938628 0.161281 -0.601443 7 1 0 3.478575 -1.883400 -0.163776 8 1 0 1.341580 -2.398279 0.989665 9 1 0 2.124135 2.131135 -0.932382 10 1 0 3.877518 0.381835 -1.105903 11 6 0 -0.367932 1.868102 0.176764 12 1 0 -0.515162 2.269551 1.199805 13 1 0 -0.217413 2.710586 -0.528318 14 6 0 -0.810048 -0.709137 1.280474 15 1 0 -1.011131 -0.100982 2.179087 16 1 0 -0.929057 -1.762665 1.583894 17 16 0 -2.039577 -0.290901 -0.029554 18 8 0 -1.637236 1.327264 -0.228746 19 8 0 -1.700022 -1.120165 -1.179552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421942 1.402116 0.000000 4 C 2.798167 2.433009 1.410310 0.000000 5 C 2.422731 2.804990 2.432523 1.399750 0.000000 6 C 1.399583 2.425402 2.801531 2.421834 1.396767 7 H 1.089373 2.156062 3.408676 3.887394 3.408415 8 H 2.157497 1.088190 2.163330 3.420849 3.893113 9 H 3.408857 3.894108 3.421252 2.162183 1.089151 10 H 2.159872 3.410030 3.889927 3.408018 2.157208 11 C 4.295066 3.796041 2.506865 1.498530 2.523344 12 H 4.845343 4.241574 2.927253 2.169829 3.201459 13 H 4.840232 4.599809 3.438264 2.186274 2.675568 14 C 3.795091 2.523562 1.484704 2.484165 3.774693 15 H 4.466672 3.258936 2.161567 2.859021 4.186308 16 H 4.052790 2.664055 2.169365 3.428403 4.594711 17 S 4.824887 3.773076 2.660870 3.008963 4.268766 18 O 4.991878 4.247726 2.923100 2.446950 3.604644 19 O 4.552641 3.675554 2.983442 3.400625 4.351091 6 7 8 9 10 6 C 0.000000 7 H 2.159587 0.000000 8 H 3.410797 2.482393 0.000000 9 H 2.157138 4.306014 4.982194 0.000000 10 H 1.088411 2.485568 4.307136 2.482843 0.000000 11 C 3.801603 5.383805 4.667467 2.740400 4.677400 12 H 4.429217 5.920835 5.027950 3.395772 5.308050 13 H 4.057696 5.907447 5.552949 2.445788 4.746066 14 C 4.283901 4.675151 2.750868 4.644707 5.371991 15 H 4.837430 5.368751 3.496791 4.949089 5.909583 16 H 4.841101 4.743011 2.431647 5.551154 5.910757 17 S 5.031308 5.744917 4.112429 4.900802 6.051703 18 O 4.736766 6.040208 4.923164 3.910144 5.663546 19 O 4.846998 5.332185 3.948471 5.025557 5.776710 11 12 13 14 15 11 C 0.000000 12 H 1.108805 0.000000 13 H 1.108863 1.808197 0.000000 14 C 2.838274 2.994335 3.913751 0.000000 15 H 2.881023 2.612356 3.983083 1.103537 0.000000 16 H 3.934126 4.071559 4.997785 1.102791 1.766969 17 S 2.738295 3.223520 3.546544 1.844678 2.443740 18 O 1.438081 2.046390 2.004800 2.666254 2.868720 19 O 3.541722 4.307598 4.158953 2.648155 3.576837 16 17 18 19 16 H 0.000000 17 S 2.450012 0.000000 18 O 3.651690 1.679290 0.000000 19 O 2.940039 1.457900 2.626382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980412 0.8232919 0.6840453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6608597626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000221 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) = -0.758784629074E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-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 0.000637532 0.000191273 0.000762397 2 6 0.000415455 0.000054290 0.000253382 3 6 0.000115226 -0.000248939 -0.000406831 4 6 -0.000071848 -0.000318515 -0.000655021 5 6 0.000112022 -0.000265083 -0.000372436 6 6 0.000424530 0.000094176 0.000411854 7 1 0.000056794 0.000057917 0.000124067 8 1 0.000042947 0.000015001 0.000040522 9 1 -0.000000840 -0.000036992 -0.000053634 10 1 0.000038849 0.000021607 0.000068850 11 6 0.000002973 -0.000116549 -0.000760424 12 1 0.000086856 0.000031103 -0.000170450 13 1 -0.000045589 -0.000120200 -0.000093135 14 6 0.000137689 -0.000411250 -0.000377096 15 1 0.000030095 -0.000062123 -0.000017997 16 1 0.000017515 -0.000037468 -0.000058540 17 16 -0.000721365 -0.000040706 0.000533473 18 8 -0.000577607 0.000169311 0.001263902 19 8 -0.000701235 0.001023148 -0.000492883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263902 RMS 0.000379296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026248031 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76335 # 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 2.724017 -1.109920 -0.056112 2 6 0 1.519480 -1.403463 0.586184 3 6 0 0.521072 -0.423431 0.681066 4 6 0 0.736251 0.852448 0.120330 5 6 0 1.953535 1.142079 -0.507535 6 6 0 2.945160 0.162394 -0.595635 7 1 0 3.492553 -1.877073 -0.142847 8 1 0 1.349615 -2.396630 0.997216 9 1 0 2.123371 2.126301 -0.942029 10 1 0 3.886229 0.385086 -1.095062 11 6 0 -0.366698 1.866114 0.165580 12 1 0 -0.500020 2.280993 1.185389 13 1 0 -0.220475 2.699052 -0.551836 14 6 0 -0.808064 -0.715365 1.274883 15 1 0 -1.006234 -0.111340 2.177170 16 1 0 -0.925825 -1.770382 1.573862 17 16 0 -2.043576 -0.290948 -0.026488 18 8 0 -1.644634 1.328482 -0.215350 19 8 0 -1.707872 -1.109320 -1.185418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422326 1.402242 0.000000 4 C 2.798791 2.433023 1.410175 0.000000 5 C 2.422587 2.804356 2.432189 1.399958 0.000000 6 C 1.399562 2.425112 2.801670 2.422407 1.396733 7 H 1.089355 2.156110 3.409047 3.888026 3.408351 8 H 2.157337 1.088201 2.163319 3.420768 3.892488 9 H 3.408629 3.893502 3.420955 2.162270 1.089184 10 H 2.159907 3.409838 3.890065 3.408514 2.157205 11 C 4.296329 3.797987 2.509158 1.498687 2.522062 12 H 4.840871 4.244130 2.934430 2.168745 3.191089 13 H 4.839839 4.599256 3.437999 2.185652 2.674406 14 C 3.795104 2.522943 1.484738 2.485144 3.775387 15 H 4.460884 3.252699 2.160647 2.862819 4.187952 16 H 4.051466 2.662641 2.169072 3.428482 4.594058 17 S 4.837513 3.782648 2.663758 3.009377 4.273391 18 O 5.005623 4.256477 2.926267 2.451102 3.614822 19 O 4.573507 3.693358 2.987038 3.395180 4.351348 6 7 8 9 10 6 C 0.000000 7 H 2.159649 0.000000 8 H 3.410505 2.482311 0.000000 9 H 2.156909 4.305852 4.981594 0.000000 10 H 1.088407 2.485771 4.306969 2.482523 0.000000 11 C 3.801383 5.385201 4.669940 2.737689 4.676543 12 H 4.419250 5.915603 5.033559 3.381127 5.294724 13 H 4.056820 5.907179 5.552542 2.444157 4.744950 14 C 4.284388 4.674914 2.749423 4.645759 5.372524 15 H 4.834965 5.360912 3.487817 4.952865 5.906788 16 H 4.840131 4.741365 2.429473 5.550806 5.909743 17 S 5.041521 5.760040 4.122574 4.903545 6.063123 18 O 4.750850 6.055702 4.930751 3.919494 5.679290 19 O 4.859609 5.359180 3.971056 5.020647 5.790973 11 12 13 14 15 11 C 0.000000 12 H 1.109013 0.000000 13 H 1.108988 1.808555 0.000000 14 C 2.844185 3.013480 3.916683 0.000000 15 H 2.892373 2.638776 3.995397 1.103739 0.000000 16 H 3.939540 4.092170 4.999195 1.102867 1.767163 17 S 2.738927 3.235133 3.541156 1.843960 2.442222 18 O 1.437802 2.044379 2.004972 2.664199 2.864401 19 O 3.532301 4.309739 4.137326 2.649139 3.577046 16 17 18 19 16 H 0.000000 17 S 2.449329 0.000000 18 O 3.649784 1.678504 0.000000 19 O 2.943166 1.457926 2.624483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042164 0.8200856 0.6818515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5579101635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.760803974948E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563770 0.000184048 0.000683168 2 6 0.000377387 0.000062169 0.000246693 3 6 0.000111165 -0.000225152 -0.000349604 4 6 -0.000060789 -0.000284443 -0.000566596 5 6 0.000099823 -0.000238802 -0.000331271 6 6 0.000362198 0.000089039 0.000353715 7 1 0.000047470 0.000055764 0.000110629 8 1 0.000039271 0.000016018 0.000038714 9 1 -0.000001081 -0.000034263 -0.000047733 10 1 0.000032291 0.000019666 0.000058072 11 6 -0.000005107 -0.000105225 -0.000683058 12 1 0.000075667 0.000023527 -0.000165698 13 1 -0.000045094 -0.000116772 -0.000077148 14 6 0.000120290 -0.000386242 -0.000350161 15 1 0.000025652 -0.000060536 -0.000017590 16 1 0.000015402 -0.000033891 -0.000056896 17 16 -0.000632465 -0.000025404 0.000451463 18 8 -0.000455932 0.000151468 0.001137256 19 8 -0.000669918 0.000909031 -0.000433955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137256 RMS 0.000337879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029792820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02917 # 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 2.733288 -1.106855 -0.044965 2 6 0 1.525771 -1.402781 0.590482 3 6 0 0.522431 -0.426689 0.675509 4 6 0 0.735378 0.847776 0.111082 5 6 0 1.954602 1.138778 -0.512865 6 6 0 2.951479 0.163582 -0.590047 7 1 0 3.506338 -1.870477 -0.121980 8 1 0 1.357872 -2.394744 1.005243 9 1 0 2.122506 2.121460 -0.951656 10 1 0 3.894517 0.388364 -1.084795 11 6 0 -0.365445 1.864060 0.154294 12 1 0 -0.484999 2.292633 1.170361 13 1 0 -0.223714 2.687066 -0.575571 14 6 0 -0.806123 -0.721890 1.269095 15 1 0 -1.001597 -0.122437 2.175258 16 1 0 -0.922630 -1.778523 1.563118 17 16 0 -2.047513 -0.290921 -0.023533 18 8 0 -1.651513 1.329618 -0.201903 19 8 0 -1.716193 -1.098553 -1.191256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422726 1.402383 0.000000 4 C 2.799389 2.433013 1.410030 0.000000 5 C 2.422426 2.803711 2.431879 1.400179 0.000000 6 C 1.399546 2.424827 2.801843 2.422975 1.396685 7 H 1.089337 2.156151 3.409430 3.888629 3.408268 8 H 2.157167 1.088213 2.163314 3.420666 3.891853 9 H 3.408395 3.892885 3.420668 2.162362 1.089217 10 H 2.159948 3.409650 3.890238 3.409009 2.157197 11 C 4.297463 3.799896 2.511477 1.498837 2.520665 12 H 4.836415 4.246827 2.941854 2.167719 3.180611 13 H 4.839343 4.598611 3.437645 2.185026 2.673236 14 C 3.795048 2.522273 1.484771 2.486176 3.776118 15 H 4.455091 3.246288 2.159740 2.866917 4.189962 16 H 4.050039 2.661179 2.168757 3.428534 4.593345 17 S 4.849977 3.792309 2.666778 3.009857 4.277899 18 O 5.018716 4.264858 2.929248 2.455072 3.624525 19 O 4.594773 3.711802 2.991262 3.390351 4.352081 6 7 8 9 10 6 C 0.000000 7 H 2.159710 0.000000 8 H 3.410215 2.482216 0.000000 9 H 2.156674 4.305684 4.980986 0.000000 10 H 1.088404 2.485972 4.306799 2.482211 0.000000 11 C 3.801007 5.386445 4.672403 2.734827 4.675500 12 H 4.409227 5.910364 5.039339 3.366206 5.281301 13 H 4.055864 5.906795 5.552043 2.442560 4.743751 14 C 4.284862 4.674576 2.747896 4.646853 5.373033 15 H 4.832756 5.352982 3.478420 4.957084 5.904303 16 H 4.839071 4.739596 2.427271 5.550388 5.908617 17 S 5.051479 5.774942 4.132929 4.906124 6.074161 18 O 4.764224 6.070455 4.938064 3.928404 5.694199 19 O 4.872535 5.386469 3.994321 5.016124 5.805371 11 12 13 14 15 11 C 0.000000 12 H 1.109216 0.000000 13 H 1.109112 1.808903 0.000000 14 C 2.850283 3.033186 3.919562 0.000000 15 H 2.904334 2.666318 4.008175 1.103940 0.000000 16 H 3.945079 4.113403 5.000396 1.102949 1.767362 17 S 2.739511 3.246781 3.535448 1.843277 2.440698 18 O 1.437524 2.042366 2.005218 2.662180 2.860376 19 O 3.523081 4.311985 4.115515 2.650176 3.577271 16 17 18 19 16 H 0.000000 17 S 2.448629 0.000000 18 O 3.647892 1.677731 0.000000 19 O 2.945960 1.457950 2.622788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102779 0.8169138 0.6796849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4543364354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.762603021488E-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=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 0.000493570 0.000173874 0.000606054 2 6 0.000337361 0.000066354 0.000232501 3 6 0.000105178 -0.000202564 -0.000299354 4 6 -0.000051532 -0.000251826 -0.000487290 5 6 0.000090021 -0.000213477 -0.000290188 6 6 0.000307473 0.000083756 0.000304376 7 1 0.000038778 0.000053070 0.000097640 8 1 0.000035178 0.000016465 0.000035888 9 1 -0.000000978 -0.000031463 -0.000041784 10 1 0.000026641 0.000017852 0.000049140 11 6 -0.000014252 -0.000093909 -0.000613158 12 1 0.000065092 0.000016219 -0.000161632 13 1 -0.000044737 -0.000113863 -0.000062000 14 6 0.000104411 -0.000357977 -0.000320834 15 1 0.000021904 -0.000058242 -0.000017297 16 1 0.000013497 -0.000029790 -0.000054428 17 16 -0.000550692 -0.000015826 0.000383112 18 8 -0.000350651 0.000135325 0.001016017 19 8 -0.000626261 0.000806021 -0.000376764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016017 RMS 0.000299293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034143189 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.29500 # 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 2.742424 -1.103635 -0.033847 2 6 0 1.532113 -1.401960 0.594990 3 6 0 0.523834 -0.429933 0.670141 4 6 0 0.734572 0.843116 0.102092 5 6 0 1.955648 1.135514 -0.518092 6 6 0 2.957612 0.164845 -0.584624 7 1 0 3.519877 -1.863660 -0.101262 8 1 0 1.366248 -2.392663 1.013597 9 1 0 2.121599 2.116641 -0.961167 10 1 0 3.902448 0.391682 -1.074979 11 6 0 -0.364191 1.861941 0.142835 12 1 0 -0.470105 2.304545 1.154612 13 1 0 -0.227166 2.674559 -0.599648 14 6 0 -0.804227 -0.728676 1.263141 15 1 0 -0.997187 -0.134211 2.173362 16 1 0 -0.919467 -1.787034 1.551738 17 16 0 -2.051389 -0.290840 -0.020656 18 8 0 -1.657907 1.330666 -0.188410 19 8 0 -1.724884 -1.087834 -1.197042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423141 1.402537 0.000000 4 C 2.799962 2.432979 1.409874 0.000000 5 C 2.422251 2.803053 2.431587 1.400411 0.000000 6 C 1.399537 2.424544 2.802047 2.423538 1.396623 7 H 1.089319 2.156186 3.409825 3.889204 3.408167 8 H 2.156987 1.088226 2.163315 3.420544 3.891208 9 H 3.408155 3.892257 3.420388 2.162459 1.089249 10 H 2.159996 3.409462 3.890440 3.409505 2.157184 11 C 4.298478 3.801771 2.513828 1.498982 2.519161 12 H 4.832025 4.249733 2.949576 2.166753 3.169992 13 H 4.838734 4.597851 3.437185 2.184391 2.672076 14 C 3.794931 2.521551 1.484804 2.487261 3.776891 15 H 4.449296 3.239722 2.158849 2.871292 4.192297 16 H 4.048525 2.659679 2.168422 3.428558 4.592578 17 S 4.862247 3.801985 2.669891 3.010399 4.282321 18 O 5.031165 4.272843 2.932032 2.458872 3.633807 19 O 4.616287 3.730695 2.995987 3.386036 4.353225 6 7 8 9 10 6 C 0.000000 7 H 2.159772 0.000000 8 H 3.409927 2.482111 0.000000 9 H 2.156434 4.305509 4.980368 0.000000 10 H 1.088402 2.486172 4.306627 2.481906 0.000000 11 C 3.800488 5.387548 4.674859 2.731821 4.674285 12 H 4.399147 5.905176 5.045378 3.350934 5.267764 13 H 4.054837 5.906281 5.551421 2.441038 4.742487 14 C 4.285329 4.674147 2.746286 4.647992 5.373527 15 H 4.830771 5.344976 3.468643 4.961696 5.902093 16 H 4.837935 4.737726 2.425051 5.549905 5.907394 17 S 5.061205 5.789582 4.143378 4.908599 6.084867 18 O 4.776938 6.084468 4.945049 3.936950 5.708348 19 O 4.885696 5.413885 4.018034 5.011958 5.819856 11 12 13 14 15 11 C 0.000000 12 H 1.109418 0.000000 13 H 1.109236 1.809242 0.000000 14 C 2.856574 3.053497 3.922371 0.000000 15 H 2.916907 2.695032 4.021406 1.104139 0.000000 16 H 3.950742 4.135294 5.001356 1.103037 1.767563 17 S 2.740042 3.258486 3.529393 1.842620 2.439177 18 O 1.437246 2.040348 2.005538 2.660199 2.856638 19 O 3.513962 4.314276 4.093366 2.651246 3.577508 16 17 18 19 16 H 0.000000 17 S 2.447911 0.000000 18 O 3.646020 1.676977 0.000000 19 O 2.948452 1.457974 2.621253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162445 0.8137885 0.6775492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3509472812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000515 -0.000167 -0.000257 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) = -0.764195673816E-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 0.000427149 0.000161148 0.000531819 2 6 0.000296477 0.000067500 0.000212700 3 6 0.000097652 -0.000180933 -0.000255382 4 6 -0.000043796 -0.000220438 -0.000416410 5 6 0.000082249 -0.000189132 -0.000249835 6 6 0.000259496 0.000078367 0.000262536 7 1 0.000030760 0.000049871 0.000085215 8 1 0.000030831 0.000016398 0.000032341 9 1 -0.000000591 -0.000028588 -0.000035904 10 1 0.000021759 0.000016148 0.000041777 11 6 -0.000024245 -0.000082289 -0.000550096 12 1 0.000055167 0.000009037 -0.000158641 13 1 -0.000044634 -0.000111774 -0.000047393 14 6 0.000089919 -0.000327174 -0.000290117 15 1 0.000018731 -0.000055316 -0.000017122 16 1 0.000011772 -0.000025318 -0.000051282 17 16 -0.000475435 -0.000010777 0.000325012 18 8 -0.000259732 0.000121420 0.000902709 19 8 -0.000573530 0.000711848 -0.000321928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902709 RMS 0.000263407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039632310 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56084 # 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 2.751386 -1.100293 -0.022805 2 6 0 1.538444 -1.401025 0.599626 3 6 0 0.525261 -0.433155 0.664936 4 6 0 0.733827 0.838481 0.093342 5 6 0 1.956701 1.132306 -0.523163 6 6 0 2.963581 0.166185 -0.579310 7 1 0 3.533108 -1.856682 -0.080785 8 1 0 1.374635 -2.390432 1.022126 9 1 0 2.120716 2.111878 -0.970457 10 1 0 3.910082 0.395049 -1.065489 11 6 0 -0.362957 1.859760 0.131121 12 1 0 -0.455329 2.316833 1.137999 13 1 0 -0.230876 2.661441 -0.624225 14 6 0 -0.802375 -0.735685 1.257054 15 1 0 -0.992974 -0.146585 2.171489 16 1 0 -0.916330 -1.795855 1.539806 17 16 0 -2.055199 -0.290721 -0.017831 18 8 0 -1.663854 1.331621 -0.174845 19 8 0 -1.733837 -1.077146 -1.202748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423570 1.402703 0.000000 4 C 2.800514 2.432924 1.409709 0.000000 5 C 2.422061 2.802384 2.431310 1.400654 0.000000 6 C 1.399533 2.424263 2.802278 2.424097 1.396549 7 H 1.089300 2.156215 3.410230 3.889755 3.408050 8 H 2.156799 1.088240 2.163320 3.420403 3.890553 9 H 3.407908 3.891617 3.420114 2.162561 1.089282 10 H 2.160050 3.409274 3.890669 3.410003 2.157166 11 C 4.299389 3.803623 2.516218 1.499125 2.517557 12 H 4.827757 4.252934 2.957665 2.165854 3.159185 13 H 4.837999 4.596948 3.436598 2.183744 2.670947 14 C 3.794758 2.520778 1.484839 2.488401 3.777706 15 H 4.443503 3.233025 2.157976 2.875915 4.194913 16 H 4.046936 2.658147 2.168071 3.428556 4.591761 17 S 4.874288 3.811600 2.673057 3.011000 4.286689 18 O 5.042981 4.280405 2.934602 2.462516 3.642728 19 O 4.637890 3.749837 3.001082 3.382136 4.354720 6 7 8 9 10 6 C 0.000000 7 H 2.159833 0.000000 8 H 3.409639 2.481997 0.000000 9 H 2.156186 4.305327 4.979741 0.000000 10 H 1.088399 2.486371 4.306452 2.481606 0.000000 11 C 3.799837 5.388522 4.677313 2.728675 4.672913 12 H 4.389007 5.900110 5.051786 3.335206 5.254087 13 H 4.053748 5.905619 5.550636 2.439647 4.741179 14 C 4.285794 4.673634 2.744586 4.649181 5.374013 15 H 4.828980 5.336908 3.458534 4.966643 5.900115 16 H 4.836730 4.735769 2.422816 5.549364 5.906087 17 S 5.070717 5.803910 4.153800 4.911033 6.095280 18 O 4.789048 6.097748 4.951650 3.945221 5.721816 19 O 4.899009 5.441249 4.041953 5.008135 5.834383 11 12 13 14 15 11 C 0.000000 12 H 1.109618 0.000000 13 H 1.109362 1.809576 0.000000 14 C 2.863067 3.074489 3.925084 0.000000 15 H 2.930093 2.724994 4.035073 1.104336 0.000000 16 H 3.956531 4.157905 5.002035 1.103129 1.767764 17 S 2.740518 3.270300 3.522943 1.841981 2.437666 18 O 1.436968 2.038317 2.005939 2.658239 2.853148 19 O 3.504845 4.316570 4.070702 2.652328 3.577750 16 17 18 19 16 H 0.000000 17 S 2.447178 0.000000 18 O 3.644163 1.676245 0.000000 19 O 2.950671 1.458001 2.619855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221314 0.8107224 0.6754480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2485292795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000502 -0.000175 -0.000279 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) = -0.765595658165E-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=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=6.61D-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 0.000364876 0.000146421 0.000461207 2 6 0.000255829 0.000066201 0.000189153 3 6 0.000089000 -0.000160266 -0.000216964 4 6 -0.000037396 -0.000190212 -0.000353301 5 6 0.000075931 -0.000165862 -0.000210900 6 6 0.000217485 0.000072911 0.000226956 7 1 0.000023479 0.000046227 0.000073467 8 1 0.000026403 0.000015876 0.000028357 9 1 -0.000000011 -0.000025650 -0.000030218 10 1 0.000017525 0.000014548 0.000035717 11 6 -0.000035025 -0.000070280 -0.000493205 12 1 0.000045857 0.000001761 -0.000157081 13 1 -0.000044880 -0.000110791 -0.000032960 14 6 0.000076727 -0.000294732 -0.000258838 15 1 0.000016033 -0.000051869 -0.000017039 16 1 0.000010204 -0.000020647 -0.000047613 17 16 -0.000406374 -0.000009097 0.000274909 18 8 -0.000181000 0.000110090 0.000798516 19 8 -0.000514663 0.000625372 -0.000270161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798516 RMS 0.000230205 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046846090 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82668 # 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 2.760134 -1.096867 -0.011891 2 6 0 1.544701 -1.400003 0.604303 3 6 0 0.526689 -0.436343 0.659869 4 6 0 0.733136 0.833886 0.084821 5 6 0 1.957790 1.129174 -0.528019 6 6 0 2.969407 0.167601 -0.574048 7 1 0 3.545967 -1.849611 -0.060647 8 1 0 1.382927 -2.388098 1.030681 9 1 0 2.119922 2.107213 -0.979415 10 1 0 3.917476 0.398474 -1.056201 11 6 0 -0.361764 1.857520 0.119056 12 1 0 -0.440658 2.329625 1.120349 13 1 0 -0.234900 2.647591 -0.649489 14 6 0 -0.800570 -0.742877 1.250866 15 1 0 -0.988936 -0.159476 2.169642 16 1 0 -0.913216 -1.804921 1.527411 17 16 0 -2.058938 -0.290584 -0.015038 18 8 0 -1.669392 1.332478 -0.161167 19 8 0 -1.742940 -1.066477 -1.208349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424011 1.402882 0.000000 4 C 2.801050 2.432851 1.409533 0.000000 5 C 2.421859 2.801702 2.431044 1.400909 0.000000 6 C 1.399534 2.423981 2.802529 2.424655 1.396463 7 H 1.089281 2.156240 3.410646 3.890287 3.407917 8 H 2.156602 1.088255 2.163329 3.420243 3.889886 9 H 3.407654 3.890965 3.419843 2.162668 1.089314 10 H 2.160108 3.409084 3.890919 3.410503 2.157143 11 C 4.300209 3.805461 2.518658 1.499268 2.515855 12 H 4.823680 4.256534 2.966207 2.165028 3.148135 13 H 4.837120 4.595868 3.435854 2.183078 2.669876 14 C 3.794533 2.519952 1.484876 2.489598 3.778566 15 H 4.437715 3.226222 2.157125 2.880760 4.197760 16 H 4.045280 2.656585 2.167709 3.428534 4.590903 17 S 4.886058 3.821075 2.676231 3.011658 4.291034 18 O 5.054176 4.287516 2.936937 2.466018 3.651351 19 O 4.659412 3.769023 3.006414 3.378553 4.356506 6 7 8 9 10 6 C 0.000000 7 H 2.159895 0.000000 8 H 3.409351 2.481875 0.000000 9 H 2.155931 4.305136 4.979103 0.000000 10 H 1.088397 2.486570 4.306274 2.481307 0.000000 11 C 3.799068 5.389385 4.679773 2.725391 4.671396 12 H 4.378798 5.895247 5.058697 3.318892 5.240233 13 H 4.052607 5.904788 5.549640 2.438452 4.739849 14 C 4.286258 4.673041 2.742789 4.650424 5.374495 15 H 4.827348 5.328798 3.448148 4.971864 5.898326 16 H 4.835467 4.733734 2.420560 5.548775 5.904709 17 S 5.080028 5.817869 4.164076 4.913484 6.105436 18 O 4.800610 6.110299 4.957805 3.953308 5.734679 19 O 4.912383 5.468369 4.065831 5.004641 5.848892 11 12 13 14 15 11 C 0.000000 12 H 1.109817 0.000000 13 H 1.109491 1.809908 0.000000 14 C 2.869775 3.096262 3.927672 0.000000 15 H 2.943895 2.756310 4.049160 1.104530 0.000000 16 H 3.962453 4.181326 5.002387 1.103224 1.767961 17 S 2.740936 3.282290 3.516037 1.841351 2.436169 18 O 1.436692 2.036264 2.006427 2.656273 2.849844 19 O 3.495627 4.318829 4.047322 2.653398 3.577987 16 17 18 19 16 H 0.000000 17 S 2.446435 0.000000 18 O 3.642302 1.675538 0.000000 19 O 2.952647 1.458031 2.618584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279501 0.8077294 0.6733858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1479022281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000489 -0.000182 -0.000304 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) = -0.766816967642E-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=9.10D-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 0.000307158 0.000130268 0.000395050 2 6 0.000216633 0.000062986 0.000163626 3 6 0.000079584 -0.000140577 -0.000183429 4 6 -0.000032286 -0.000161273 -0.000297324 5 6 0.000070552 -0.000143873 -0.000174158 6 6 0.000180715 0.000067538 0.000196466 7 1 0.000017011 0.000042223 0.000062514 8 1 0.000022063 0.000014967 0.000024202 9 1 0.000000661 -0.000022685 -0.000024859 10 1 0.000013832 0.000013050 0.000030712 11 6 -0.000046559 -0.000057953 -0.000441792 12 1 0.000037083 -0.000005896 -0.000157262 13 1 -0.000045552 -0.000111172 -0.000018272 14 6 0.000064789 -0.000261656 -0.000227741 15 1 0.000013735 -0.000048040 -0.000017003 16 1 0.000008772 -0.000015959 -0.000043582 17 16 -0.000343433 -0.000009741 0.000231387 18 8 -0.000112341 0.000101592 0.000703741 19 8 -0.000452417 0.000546199 -0.000222277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703741 RMS 0.000199787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056474045 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09252 # 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 2.768625 -1.093396 -0.001160 2 6 0 1.550820 -1.398923 0.608941 3 6 0 0.528094 -0.439483 0.654921 4 6 0 0.732491 0.829349 0.076517 5 6 0 1.958942 1.126143 -0.532600 6 6 0 2.975101 0.169093 -0.568789 7 1 0 3.558382 -1.842522 -0.040955 8 1 0 1.391017 -2.385709 1.039116 9 1 0 2.119280 2.102689 -0.987928 10 1 0 3.924673 0.401963 -1.047003 11 6 0 -0.360637 1.855222 0.106542 12 1 0 -0.426081 2.343058 1.101462 13 1 0 -0.239307 2.632870 -0.675639 14 6 0 -0.798817 -0.750207 1.244614 15 1 0 -0.985052 -0.172792 2.167825 16 1 0 -0.910125 -1.814167 1.514652 17 16 0 -2.062600 -0.290447 -0.012261 18 8 0 -1.674554 1.333235 -0.147321 19 8 0 -1.752073 -1.055814 -1.213823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424464 1.403071 0.000000 4 C 2.801575 2.432762 1.409349 0.000000 5 C 2.421646 2.801007 2.430786 1.401175 0.000000 6 C 1.399541 2.423695 2.802798 2.425213 1.396365 7 H 1.089261 2.156258 3.411071 3.890803 3.407770 8 H 2.156397 1.088272 2.163340 3.420066 3.889208 9 H 3.407393 3.890299 3.419572 2.162781 1.089346 10 H 2.160170 3.408889 3.891186 3.411009 2.157115 11 C 4.300957 3.807299 2.521157 1.499415 2.514061 12 H 4.819870 4.260650 2.975296 2.164283 3.136779 13 H 4.836077 4.594568 3.434916 2.182389 2.668892 14 C 3.794255 2.519068 1.484917 2.490854 3.779473 15 H 4.431941 3.219342 2.156296 2.885794 4.200789 16 H 4.043562 2.654993 2.167341 3.428498 4.590012 17 S 4.897508 3.830328 2.679373 3.012368 4.295379 18 O 5.064755 4.294143 2.939010 2.469388 3.659730 19 O 4.680671 3.788046 3.011848 3.375186 4.358513 6 7 8 9 10 6 C 0.000000 7 H 2.159958 0.000000 8 H 3.409061 2.481748 0.000000 9 H 2.155668 4.304935 4.978454 0.000000 10 H 1.088395 2.486768 4.306092 2.481008 0.000000 11 C 3.798191 5.390155 4.682252 2.721965 4.669744 12 H 4.368513 5.890683 5.066259 3.301847 5.226167 13 H 4.051424 5.903762 5.548377 2.437530 4.738522 14 C 4.286724 4.672368 2.740889 4.651726 5.374976 15 H 4.825843 5.320667 3.437542 4.977296 5.896682 16 H 4.834152 4.731624 2.418274 5.548150 5.903269 17 S 5.089139 5.831398 4.174086 4.916010 6.115355 18 O 4.811669 6.122121 4.963458 3.961295 5.747003 19 O 4.925713 5.495040 4.089422 5.001455 5.863309 11 12 13 14 15 11 C 0.000000 12 H 1.110016 0.000000 13 H 1.109623 1.810239 0.000000 14 C 2.876712 3.118929 3.930094 0.000000 15 H 2.958314 2.789100 4.063639 1.104722 0.000000 16 H 3.968517 4.205657 5.002350 1.103322 1.768152 17 S 2.741293 3.294529 3.508596 1.840723 2.434692 18 O 1.436418 2.034180 2.007014 2.654267 2.846653 19 O 3.486200 4.321011 4.022996 2.654431 3.578211 16 17 18 19 16 H 0.000000 17 S 2.445687 0.000000 18 O 3.640419 1.674862 0.000000 19 O 2.954412 1.458070 2.617440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337081 0.8048247 0.6713691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0499557776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.767874257579E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-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 0.000254579 0.000113471 0.000334131 2 6 0.000179905 0.000058414 0.000137836 3 6 0.000069842 -0.000122113 -0.000154170 4 6 -0.000028370 -0.000133713 -0.000248050 5 6 0.000065463 -0.000123377 -0.000140342 6 6 0.000148663 0.000062217 0.000170068 7 1 0.000011438 0.000037967 0.000052482 8 1 0.000017977 0.000013755 0.000020122 9 1 0.000001324 -0.000019742 -0.000019952 10 1 0.000010599 0.000011650 0.000026545 11 6 -0.000058802 -0.000045458 -0.000395173 12 1 0.000028744 -0.000014267 -0.000159423 13 1 -0.000046687 -0.000113120 -0.000002876 14 6 0.000054088 -0.000228984 -0.000197565 15 1 0.000011775 -0.000043982 -0.000016968 16 1 0.000007460 -0.000011433 -0.000039357 17 16 -0.000286649 -0.000011795 0.000193435 18 8 -0.000051851 0.000096051 0.000618216 19 8 -0.000389496 0.000474459 -0.000178957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618216 RMS 0.000172354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069529484 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35835 # 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 2.776812 -1.089924 0.009331 2 6 0 1.556740 -1.397812 0.613466 3 6 0 0.529452 -0.442560 0.650079 4 6 0 0.731884 0.824887 0.068430 5 6 0 1.960175 1.123238 -0.536849 6 6 0 2.980670 0.170656 -0.563490 7 1 0 3.570282 -1.835496 -0.021820 8 1 0 1.398810 -2.383315 1.047302 9 1 0 2.118843 2.098353 -0.995887 10 1 0 3.931704 0.405521 -1.037803 11 6 0 -0.359604 1.852862 0.093478 12 1 0 -0.411600 2.357265 1.081127 13 1 0 -0.244175 2.617119 -0.702862 14 6 0 -0.797121 -0.757632 1.238338 15 1 0 -0.981309 -0.186434 2.166044 16 1 0 -0.907057 -1.823524 1.501637 17 16 0 -2.066173 -0.290327 -0.009486 18 8 0 -1.679368 1.333892 -0.133254 19 8 0 -1.761107 -1.045144 -1.219152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395833 0.000000 3 C 2.424926 1.403270 0.000000 4 C 2.802093 2.432662 1.409155 0.000000 5 C 2.421424 2.800299 2.430532 1.401453 0.000000 6 C 1.399552 2.423405 2.803079 2.425773 1.396256 7 H 1.089239 2.156271 3.411505 3.891309 3.407610 8 H 2.156185 1.088289 2.163354 3.419875 3.888519 9 H 3.407125 3.889620 3.419299 2.162900 1.089377 10 H 2.160236 3.408687 3.891466 3.411519 2.157082 11 C 4.301648 3.809152 2.523725 1.499569 2.512178 12 H 4.816412 4.265404 2.985029 2.163629 3.125057 13 H 4.834847 4.593003 3.433742 2.181668 2.668032 14 C 3.793926 2.518126 1.484963 2.492170 3.780428 15 H 4.426193 3.212418 2.155493 2.890984 4.203950 16 H 4.041786 2.653370 2.166973 3.428454 4.589101 17 S 4.908585 3.839282 2.682437 3.013121 4.299738 18 O 5.074717 4.300255 2.940796 2.472630 3.667906 19 O 4.701477 3.806701 3.017249 3.371927 4.360660 6 7 8 9 10 6 C 0.000000 7 H 2.160022 0.000000 8 H 3.408769 2.481617 0.000000 9 H 2.155395 4.304724 4.977793 0.000000 10 H 1.088393 2.486966 4.305906 2.480707 0.000000 11 C 3.797216 5.390852 4.684762 2.718396 4.667967 12 H 4.358155 5.886520 5.074626 3.283924 5.211857 13 H 4.050213 5.902514 5.546784 2.436972 4.737227 14 C 4.287191 4.671616 2.738878 4.653091 5.375456 15 H 4.824432 5.312545 3.426782 4.982871 5.895146 16 H 4.832796 4.729442 2.415948 5.547505 5.901779 17 S 5.098043 5.844426 4.183719 4.918651 6.125044 18 O 4.822258 6.133210 4.968553 3.969249 5.758837 19 O 4.938877 5.521048 4.112492 4.998543 5.877534 11 12 13 14 15 11 C 0.000000 12 H 1.110214 0.000000 13 H 1.109761 1.810572 0.000000 14 C 2.883887 3.142598 3.932296 0.000000 15 H 2.973344 2.823476 4.078467 1.104912 0.000000 16 H 3.974724 4.230993 5.001854 1.103421 1.768337 17 S 2.741576 3.307081 3.500526 1.840090 2.433239 18 O 1.436145 2.032055 2.007711 2.652187 2.843492 19 O 3.476442 4.323059 3.997475 2.655408 3.578410 16 17 18 19 16 H 0.000000 17 S 2.444941 0.000000 18 O 3.638490 1.674223 0.000000 19 O 2.956006 1.458117 2.616423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394081 0.8020253 0.6694067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9556712813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.768783135869E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-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 0.000207679 0.000096805 0.000279267 2 6 0.000146660 0.000053014 0.000113321 3 6 0.000060172 -0.000105066 -0.000128739 4 6 -0.000025638 -0.000107730 -0.000205131 5 6 0.000060253 -0.000104675 -0.000110204 6 6 0.000120923 0.000057039 0.000146959 7 1 0.000006834 0.000033588 0.000043491 8 1 0.000014287 0.000012345 0.000016326 9 1 0.000001882 -0.000016893 -0.000015617 10 1 0.000007764 0.000010337 0.000023032 11 6 -0.000071585 -0.000033012 -0.000352708 12 1 0.000020736 -0.000023663 -0.000163706 13 1 -0.000048280 -0.000116753 0.000013635 14 6 0.000044635 -0.000197769 -0.000169050 15 1 0.000010104 -0.000039860 -0.000016892 16 1 0.000006267 -0.000007242 -0.000035110 17 16 -0.000236222 -0.000014428 0.000160394 18 8 0.000002046 0.000093498 0.000541557 19 8 -0.000328516 0.000410465 -0.000140826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541557 RMS 0.000148199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087259921 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62418 # 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 2.784650 -1.086494 0.019524 2 6 0 1.562408 -1.396696 0.617817 3 6 0 0.530743 -0.445560 0.645342 4 6 0 0.731305 0.820520 0.060564 5 6 0 1.961495 1.120480 -0.540715 6 6 0 2.986104 0.172285 -0.558127 7 1 0 3.581599 -1.828613 -0.003355 8 1 0 1.406221 -2.380960 1.055131 9 1 0 2.118643 2.094247 -1.003198 10 1 0 3.938579 0.409142 -1.028539 11 6 0 -0.358700 1.850431 0.079784 12 1 0 -0.397233 2.372346 1.059137 13 1 0 -0.249584 2.600175 -0.731306 14 6 0 -0.795490 -0.765106 1.232084 15 1 0 -0.977700 -0.200303 2.164308 16 1 0 -0.904018 -1.832926 1.488477 17 16 0 -2.069643 -0.290240 -0.006705 18 8 0 -1.683848 1.334449 -0.118917 19 8 0 -1.769911 -1.034449 -1.224324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425395 1.403478 0.000000 4 C 2.802608 2.432552 1.408953 0.000000 5 C 2.421194 2.799578 2.430281 1.401743 0.000000 6 C 1.399567 2.423109 2.803368 2.426337 1.396137 7 H 1.089216 2.156279 3.411945 3.891808 3.407439 8 H 2.155967 1.088308 2.163369 3.419672 3.887819 9 H 3.406852 3.888929 3.419025 2.163025 1.089408 10 H 2.160304 3.408478 3.891753 3.412036 2.157043 11 C 4.302302 3.811033 2.526369 1.499732 2.510210 12 H 4.813393 4.270906 2.995490 2.163079 3.112925 13 H 4.833409 4.591124 3.432283 2.180910 2.667339 14 C 3.793546 2.517124 1.485014 2.493545 3.781430 15 H 4.420487 3.205486 2.154718 2.896293 4.207195 16 H 4.039958 2.651717 2.166610 3.428410 4.588180 17 S 4.919234 3.847865 2.685385 3.013904 4.304111 18 O 5.084054 4.305823 2.942267 2.475742 3.675898 19 O 4.721640 3.824795 3.022490 3.368668 4.362846 6 7 8 9 10 6 C 0.000000 7 H 2.160088 0.000000 8 H 3.408474 2.481481 0.000000 9 H 2.155114 4.304504 4.977122 0.000000 10 H 1.088392 2.487164 4.305716 2.480401 0.000000 11 C 3.796158 5.391496 4.687315 2.714686 4.666080 12 H 4.347733 5.882861 5.083935 3.264996 5.197291 13 H 4.048990 5.901020 5.544795 2.436881 4.735999 14 C 4.287658 4.670788 2.736755 4.654519 5.375935 15 H 4.823092 5.304466 3.415936 4.988526 5.893682 16 H 4.831409 4.727192 2.413574 5.546856 5.900253 17 S 5.106719 5.856888 4.192880 4.921434 6.134493 18 O 4.832389 6.143553 4.973046 3.977208 5.770207 19 O 4.951737 5.546181 4.134831 4.995847 5.891446 11 12 13 14 15 11 C 0.000000 12 H 1.110411 0.000000 13 H 1.109904 1.810909 0.000000 14 C 2.891300 3.167353 3.934212 0.000000 15 H 2.988965 2.859522 4.093581 1.105099 0.000000 16 H 3.981069 4.257403 5.000810 1.103520 1.768512 17 S 2.741766 3.319991 3.491727 1.839446 2.431816 18 O 1.435875 2.029881 2.008530 2.650003 2.840286 19 O 3.466229 4.324892 3.970509 2.656310 3.578579 16 17 18 19 16 H 0.000000 17 S 2.444203 0.000000 18 O 3.636498 1.673632 0.000000 19 O 2.957470 1.458178 2.615532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450479 0.7993482 0.6675099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8661001282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000441 -0.000199 -0.000399 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) = -0.769560288767E-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=5.78D-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 0.000167004 0.000081068 0.000231196 2 6 0.000117692 0.000047306 0.000091323 3 6 0.000050938 -0.000089659 -0.000106822 4 6 -0.000024018 -0.000083596 -0.000168364 5 6 0.000054649 -0.000088017 -0.000084330 6 6 0.000097225 0.000052028 0.000126582 7 1 0.000003237 0.000029254 0.000035655 8 1 0.000011106 0.000010848 0.000012987 9 1 0.000002269 -0.000014227 -0.000011931 10 1 0.000005315 0.000009116 0.000020033 11 6 -0.000084646 -0.000020822 -0.000314023 12 1 0.000012975 -0.000034328 -0.000170046 13 1 -0.000050259 -0.000122010 0.000031523 14 6 0.000036471 -0.000169013 -0.000142937 15 1 0.000008687 -0.000035839 -0.000016740 16 1 0.000005191 -0.000003540 -0.000031028 17 16 -0.000192485 -0.000016995 0.000131937 18 8 0.000050572 0.000093883 0.000473364 19 8 -0.000271922 0.000354543 -0.000108379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473364 RMS 0.000127676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110995270 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 10.89001 # 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 2.792099 -1.083141 0.029371 2 6 0 1.567783 -1.395596 0.621956 3 6 0 0.531948 -0.448470 0.640717 4 6 0 0.730740 0.816263 0.052931 5 6 0 1.962900 1.117887 -0.544167 6 6 0 2.991389 0.173971 -0.552693 7 1 0 3.592280 -1.821942 0.014348 8 1 0 1.413195 -2.378680 1.062534 9 1 0 2.118691 2.090405 -1.009797 10 1 0 3.945290 0.412816 -1.019189 11 6 0 -0.357962 1.847910 0.065406 12 1 0 -0.383026 2.388350 1.035324 13 1 0 -0.255615 2.581890 -0.761042 14 6 0 -0.793931 -0.772585 1.225896 15 1 0 -0.974223 -0.214300 2.162629 16 1 0 -0.901020 -1.842309 1.475281 17 16 0 -2.072997 -0.290199 -0.003914 18 8 0 -1.687998 1.334909 -0.104282 19 8 0 -1.778362 -1.023706 -1.229336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425868 1.403693 0.000000 4 C 2.803122 2.432437 1.408744 0.000000 5 C 2.420959 2.798850 2.430030 1.402041 0.000000 6 C 1.399588 2.422807 2.803660 2.426901 1.396009 7 H 1.089193 2.156281 3.412389 3.892303 3.407259 8 H 2.155742 1.088329 2.163385 3.419459 3.887112 9 H 3.406574 3.888229 3.418748 2.163154 1.089438 10 H 2.160374 3.408262 3.892044 3.412556 2.156998 11 C 4.302934 3.812948 2.529087 1.499908 2.508168 12 H 4.810885 4.277239 3.006732 2.162644 3.100360 13 H 4.831745 4.588884 3.430490 2.180111 2.666860 14 C 3.793116 2.516064 1.485072 2.494977 3.782476 15 H 4.414845 3.198582 2.153973 2.901686 4.210481 16 H 4.038084 2.650039 2.166260 3.428371 4.587262 17 S 4.929405 3.856021 2.688185 3.014703 4.308485 18 O 5.092750 4.310823 2.943404 2.478710 3.683700 19 O 4.740990 3.842170 3.027462 3.365306 4.364965 6 7 8 9 10 6 C 0.000000 7 H 2.160156 0.000000 8 H 3.408178 2.481343 0.000000 9 H 2.154824 4.304276 4.976445 0.000000 10 H 1.088390 2.487359 4.305523 2.480092 0.000000 11 C 3.795032 5.392108 4.689917 2.710844 4.664098 12 H 4.337274 5.879796 5.094283 3.244978 5.182478 13 H 4.047779 5.899259 5.542346 2.437368 4.734883 14 C 4.288122 4.669887 2.734526 4.656008 5.376411 15 H 4.821805 5.296468 3.405072 4.994203 5.892270 16 H 4.830001 4.724880 2.411150 5.546216 5.898703 17 S 5.115136 5.868725 4.201500 4.924361 6.143679 18 O 4.842056 6.153139 4.976907 3.985174 5.781110 19 O 4.964152 5.570253 4.156279 4.993287 5.904909 11 12 13 14 15 11 C 0.000000 12 H 1.110606 0.000000 13 H 1.110053 1.811249 0.000000 14 C 2.898931 3.193223 3.935761 0.000000 15 H 3.005134 2.897259 4.108883 1.105285 0.000000 16 H 3.987527 4.284898 4.999122 1.103617 1.768677 17 S 2.741835 3.333263 3.482099 1.838788 2.430426 18 O 1.435604 2.027657 2.009481 2.647691 2.836972 19 O 3.455441 4.326405 3.941875 2.657129 3.578715 16 17 18 19 16 H 0.000000 17 S 2.443480 0.000000 18 O 3.634429 1.673104 0.000000 19 O 2.958850 1.458253 2.614762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506218 0.7968092 0.6656914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7822771627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000420 -0.000205 -0.000436 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) = -0.770223381940E-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 0.000132947 0.000067008 0.000190432 2 6 0.000093479 0.000041765 0.000072725 3 6 0.000042477 -0.000076130 -0.000088228 4 6 -0.000023395 -0.000061593 -0.000137638 5 6 0.000048619 -0.000073595 -0.000063041 6 6 0.000077422 0.000047233 0.000108690 7 1 0.000000626 0.000025151 0.000029049 8 1 0.000008502 0.000009381 0.000010212 9 1 0.000002456 -0.000011834 -0.000008930 10 1 0.000003257 0.000007994 0.000017452 11 6 -0.000097519 -0.000009156 -0.000279034 12 1 0.000005423 -0.000046331 -0.000178108 13 1 -0.000052469 -0.000128590 0.000050768 14 6 0.000029602 -0.000143570 -0.000119954 15 1 0.000007488 -0.000032080 -0.000016497 16 1 0.000004246 -0.000000435 -0.000027311 17 16 -0.000155559 -0.000019115 0.000107656 18 8 0.000094338 0.000096808 0.000413285 19 8 -0.000221942 0.000307088 -0.000081528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413285 RMS 0.000111108 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141656300 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15583 # 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 2.799138 -1.079893 0.038838 2 6 0 1.572844 -1.394527 0.625869 3 6 0 0.533058 -0.451282 0.636220 4 6 0 0.730182 0.812127 0.045545 5 6 0 1.964370 1.115471 -0.547192 6 6 0 2.996502 0.175703 -0.547199 7 1 0 3.602299 -1.815530 0.031224 8 1 0 1.419709 -2.376495 1.069485 9 1 0 2.118971 2.086847 -1.015663 10 1 0 3.951813 0.416530 -1.009770 11 6 0 -0.357426 1.845269 0.050334 12 1 0 -0.369046 2.405239 1.009587 13 1 0 -0.262329 2.562153 -0.792037 14 6 0 -0.792451 -0.780037 1.219813 15 1 0 -0.970883 -0.228346 2.161015 16 1 0 -0.898073 -1.851625 1.462136 17 16 0 -2.076225 -0.290210 -0.001113 18 8 0 -1.691806 1.335279 -0.089350 19 8 0 -1.786367 -1.012895 -1.234190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395492 0.000000 3 C 2.426342 1.403913 0.000000 4 C 2.803634 2.432319 1.408530 0.000000 5 C 2.420721 2.798116 2.429781 1.402346 0.000000 6 C 1.399611 2.422501 2.803952 2.427465 1.395873 7 H 1.089168 2.156278 3.412834 3.892793 3.407073 8 H 2.155513 1.088350 2.163403 3.419241 3.886403 9 H 3.406294 3.887525 3.418471 2.163287 1.089467 10 H 2.160444 3.408040 3.892335 3.413077 2.156949 11 C 4.303556 3.814899 2.531871 1.500098 2.506068 12 H 4.808939 4.284437 3.018760 2.162334 3.087377 13 H 4.829848 4.586244 3.428316 2.179269 2.666651 14 C 3.792641 2.514953 1.485138 2.496458 3.783560 15 H 4.409288 3.191739 2.153262 2.907133 4.213780 16 H 4.036176 2.648342 2.165925 3.428340 4.586354 17 S 4.939064 3.863719 2.690816 3.015500 4.312835 18 O 5.100790 4.315242 2.944193 2.481514 3.691281 19 O 4.759406 3.858725 3.032091 3.361762 4.366914 6 7 8 9 10 6 C 0.000000 7 H 2.160225 0.000000 8 H 3.407881 2.481202 0.000000 9 H 2.154528 4.304043 4.975765 0.000000 10 H 1.088388 2.487553 4.305327 2.479779 0.000000 11 C 3.793854 5.392702 4.692565 2.706890 4.662044 12 H 4.326815 5.877386 5.105704 3.223855 5.167455 13 H 4.046612 5.897221 5.539383 2.438548 4.733931 14 C 4.288582 4.668920 2.732202 4.657549 5.376882 15 H 4.820562 5.288587 3.394247 4.999861 5.890898 16 H 4.828582 4.722516 2.408688 5.545594 5.897139 17 S 5.123265 5.879904 4.209551 4.927411 6.152569 18 O 4.851235 6.161954 4.980129 3.993111 5.791521 19 O 4.975998 5.593140 4.176751 4.990774 5.917798 11 12 13 14 15 11 C 0.000000 12 H 1.110796 0.000000 13 H 1.110205 1.811590 0.000000 14 C 2.906744 3.220163 3.936852 0.000000 15 H 3.021785 2.936625 4.124252 1.105469 0.000000 16 H 3.994059 4.313417 4.996689 1.103711 1.768832 17 S 2.741748 3.346852 3.471563 1.838115 2.429076 18 O 1.435330 2.025382 2.010571 2.645243 2.833514 19 O 3.443977 4.327467 3.911414 2.657861 3.578820 16 17 18 19 16 H 0.000000 17 S 2.442776 0.000000 18 O 3.632282 1.672655 0.000000 19 O 2.960187 1.458345 2.614100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561228 0.7944195 0.6639628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7050773301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.770790707625E-01 A.U. after 15 cycles NFock= 14 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=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=6.30D-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=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105524 0.000055123 0.000157242 2 6 0.000074285 0.000036717 0.000057903 3 6 0.000035056 -0.000064586 -0.000072931 4 6 -0.000023697 -0.000042074 -0.000112746 5 6 0.000042561 -0.000061552 -0.000046360 6 6 0.000061388 0.000042939 0.000093285 7 1 -0.000001088 0.000021453 0.000023693 8 1 0.000006481 0.000008054 0.000008025 9 1 0.000002452 -0.000009779 -0.000006603 10 1 0.000001602 0.000006988 0.000015253 11 6 -0.000109532 0.000001597 -0.000247964 12 1 -0.000001886 -0.000059444 -0.000187240 13 1 -0.000054666 -0.000135908 0.000070949 14 6 0.000024043 -0.000122141 -0.000100604 15 1 0.000006517 -0.000028742 -0.000016216 16 1 0.000003445 0.000002044 -0.000024052 17 16 -0.000125621 -0.000020384 0.000087573 18 8 0.000133324 0.000101636 0.000361008 19 8 -0.000180187 0.000268058 -0.000060214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361008 RMS 0.000098652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178981423 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42164 # 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 2.805765 -1.076758 0.047916 2 6 0 1.577595 -1.393493 0.629566 3 6 0 0.534071 -0.453997 0.631865 4 6 0 0.729622 0.808115 0.038417 5 6 0 1.965881 1.113234 -0.549805 6 6 0 3.001425 0.177473 -0.541669 7 1 0 3.611667 -1.809394 0.047264 8 1 0 1.425779 -2.374412 1.076003 9 1 0 2.119444 2.083578 -1.020817 10 1 0 3.958122 0.420269 -1.000325 11 6 0 -0.357122 1.842470 0.034609 12 1 0 -0.355382 2.422886 0.981914 13 1 0 -0.269766 2.540911 -0.824137 14 6 0 -0.791055 -0.787439 1.213855 15 1 0 -0.967681 -0.242393 2.159474 16 1 0 -0.895190 -1.860844 1.449092 17 16 0 -2.079322 -0.290270 0.001695 18 8 0 -1.695249 1.335566 -0.074157 19 8 0 -1.793887 -1.001995 -1.238895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.426813 1.404137 0.000000 4 C 2.804141 2.432199 1.408313 0.000000 5 C 2.420484 2.797385 2.429535 1.402655 0.000000 6 C 1.399638 2.422193 2.804242 2.428024 1.395731 7 H 1.089144 2.156270 3.413277 3.893278 3.406884 8 H 2.155280 1.088373 2.163422 3.419020 3.885696 9 H 3.406016 3.886822 3.418194 2.163421 1.089495 10 H 2.160515 3.407813 3.892623 3.413594 2.156895 11 C 4.304175 3.816878 2.534699 1.500306 2.503930 12 H 4.807568 4.292469 3.031520 2.162153 3.074022 13 H 4.827722 4.583179 3.425722 2.178385 2.666766 14 C 3.792129 2.513801 1.485212 2.497980 3.784674 15 H 4.403832 3.184976 2.152585 2.912608 4.217073 16 H 4.034248 2.646640 2.165610 3.428317 4.585462 17 S 4.948210 3.870964 2.693278 3.016283 4.317134 18 O 5.108164 4.319085 2.944634 2.484125 3.698587 19 O 4.776848 3.874443 3.036352 3.357994 4.368627 6 7 8 9 10 6 C 0.000000 7 H 2.160296 0.000000 8 H 3.407586 2.481060 0.000000 9 H 2.154230 4.303807 4.975087 0.000000 10 H 1.088386 2.487744 4.305130 2.479466 0.000000 11 C 3.792644 5.393288 4.695245 2.702857 4.659944 12 H 4.316403 5.875648 5.118149 3.201691 5.152287 13 H 4.045531 5.894915 5.535865 2.440525 4.733203 14 C 4.289036 4.667900 2.729806 4.659131 5.377345 15 H 4.819363 5.280847 3.383498 5.005470 5.889566 16 H 4.827160 4.720120 2.406210 5.544992 5.895572 17 S 5.131084 5.890431 4.217051 4.930550 6.161140 18 O 4.859886 6.169998 4.982732 4.000946 5.801393 19 O 4.987212 5.614812 4.196252 4.988234 5.930039 11 12 13 14 15 11 C 0.000000 12 H 1.110979 0.000000 13 H 1.110358 1.811927 0.000000 14 C 2.914677 3.248045 3.937394 0.000000 15 H 3.038830 2.977460 4.139541 1.105652 0.000000 16 H 4.000602 4.342809 4.993413 1.103801 1.768977 17 S 2.741466 3.360657 3.460069 1.837428 2.427766 18 O 1.435049 2.023066 2.011798 2.642668 2.829914 19 O 3.431776 4.327944 3.879066 2.658513 3.578900 16 17 18 19 16 H 0.000000 17 S 2.442095 0.000000 18 O 3.630071 1.672306 0.000000 19 O 2.961511 1.458455 2.613530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615482 0.7921817 0.6623313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6350047701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_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) = -0.771280610613E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.000084556 0.000045786 0.000131348 2 6 0.000059722 0.000032448 0.000046764 3 6 0.000028891 -0.000055268 -0.000060811 4 6 -0.000024557 -0.000025258 -0.000093539 5 6 0.000036762 -0.000051775 -0.000033798 6 6 0.000049030 0.000039189 0.000080601 7 1 -0.000002069 0.000018308 0.000019536 8 1 0.000004999 0.000006932 0.000006394 9 1 0.000002309 -0.000008099 -0.000004868 10 1 0.000000363 0.000006132 0.000013431 11 6 -0.000120032 0.000011071 -0.000221428 12 1 -0.000008857 -0.000073155 -0.000196477 13 1 -0.000056565 -0.000143127 0.000091214 14 6 0.000019723 -0.000105041 -0.000085196 15 1 0.000005759 -0.000025947 -0.000015952 16 1 0.000002804 0.000003930 -0.000021390 17 16 -0.000102433 -0.000020850 0.000071639 18 8 0.000167146 0.000107442 0.000316316 19 8 -0.000147550 0.000237281 -0.000043784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316316 RMS 0.000090122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220865985 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68746 # 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 2.812011 -1.073725 0.056624 2 6 0 1.582064 -1.392492 0.633074 3 6 0 0.534997 -0.456624 0.627656 4 6 0 0.729060 0.804223 0.031551 5 6 0 1.967411 1.111174 -0.552034 6 6 0 3.006154 0.179282 -0.536125 7 1 0 3.620439 -1.803512 0.062511 8 1 0 1.431456 -2.372425 1.082135 9 1 0 2.120064 2.080589 -1.025312 10 1 0 3.964205 0.424033 -0.990895 11 6 0 -0.357068 1.839470 0.018308 12 1 0 -0.342125 2.441081 0.952383 13 1 0 -0.277929 2.518173 -0.857095 14 6 0 -0.789740 -0.794787 1.208022 15 1 0 -0.964608 -0.256429 2.158000 16 1 0 -0.892378 -1.869959 1.436149 17 16 0 -2.082299 -0.290368 0.004512 18 8 0 -1.698292 1.335782 -0.058775 19 8 0 -1.800955 -0.990999 -1.243456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395234 0.000000 3 C 2.427279 1.404360 0.000000 4 C 2.804639 2.432078 1.408097 0.000000 5 C 2.420248 2.796662 2.429294 1.402962 0.000000 6 C 1.399668 2.421886 2.804528 2.428572 1.395587 7 H 1.089119 2.156259 3.413715 3.893753 3.406694 8 H 2.155047 1.088396 2.163442 3.418797 3.884999 9 H 3.405742 3.886127 3.417922 2.163553 1.089523 10 H 2.160585 3.407585 3.892908 3.414103 2.156838 11 C 4.304793 3.818868 2.537545 1.500529 2.501781 12 H 4.806748 4.301249 3.044911 2.162100 3.060373 13 H 4.825386 4.579681 3.422682 2.177463 2.667257 14 C 3.791587 2.512622 1.485297 2.499534 3.785811 15 H 4.398478 3.178298 2.151940 2.918095 4.220351 16 H 4.032317 2.644952 2.165312 3.428295 4.584585 17 S 4.956878 3.877799 2.695587 3.017052 4.321368 18 O 5.114868 4.322368 2.944738 2.486514 3.705554 19 O 4.793382 3.889393 3.040278 3.354019 4.370101 6 7 8 9 10 6 C 0.000000 7 H 2.160367 0.000000 8 H 3.407293 2.480916 0.000000 9 H 2.153934 4.303572 4.974419 0.000000 10 H 1.088385 2.487930 4.304933 2.479158 0.000000 11 C 3.791422 5.393870 4.697936 2.698789 4.657827 12 H 4.306085 5.874552 5.131497 3.178617 5.137051 13 H 4.044581 5.892361 5.531777 2.443388 4.732761 14 C 4.289483 4.666841 2.727361 4.660743 5.377801 15 H 4.818205 5.273253 3.372839 5.011021 5.888274 16 H 4.825744 4.717713 2.403748 5.544405 5.894009 17 S 5.138600 5.900356 4.224063 4.933744 6.169394 18 O 4.867973 6.177279 4.984756 4.008587 5.810680 19 O 4.997817 5.635357 4.214878 4.985643 5.941648 11 12 13 14 15 11 C 0.000000 12 H 1.111150 0.000000 13 H 1.110509 1.812256 0.000000 14 C 2.922659 3.276668 3.937303 0.000000 15 H 3.056171 3.019530 4.154605 1.105833 0.000000 16 H 4.007081 4.372856 4.989210 1.103889 1.769114 17 S 2.740953 3.374534 3.447610 1.836732 2.426499 18 O 1.434756 2.020721 2.013155 2.639993 2.826220 19 O 3.418833 4.327709 3.844889 2.659098 3.578963 16 17 18 19 16 H 0.000000 17 S 2.441435 0.000000 18 O 3.627819 1.672073 0.000000 19 O 2.962831 1.458582 2.613028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669036 0.7900881 0.6607961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5720337098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000346 -0.000229 -0.000542 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) = -0.771710804386E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-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 0.000069351 0.000038945 0.000112167 2 6 0.000049290 0.000029040 0.000038787 3 6 0.000024020 -0.000048127 -0.000051729 4 6 -0.000025685 -0.000011357 -0.000079597 5 6 0.000031710 -0.000044076 -0.000024613 6 6 0.000040092 0.000036248 0.000070836 7 1 -0.000002512 0.000015786 0.000016464 8 1 0.000003977 0.000006038 0.000005229 9 1 0.000002097 -0.000006778 -0.000003614 10 1 -0.000000484 0.000005458 0.000012011 11 6 -0.000128455 0.000018874 -0.000200127 12 1 -0.000015346 -0.000086747 -0.000204805 13 1 -0.000057906 -0.000149393 0.000110493 14 6 0.000016524 -0.000092283 -0.000073704 15 1 0.000005211 -0.000023780 -0.000015793 16 1 0.000002325 0.000005333 -0.000019379 17 16 -0.000085469 -0.000020630 0.000059857 18 8 0.000195271 0.000113229 0.000278990 19 8 -0.000124011 0.000214221 -0.000031473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278990 RMS 0.000084919 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263354899 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95328 # 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 2.817929 -1.070769 0.065003 2 6 0 1.586298 -1.391520 0.636418 3 6 0 0.535855 -0.459180 0.623581 4 6 0 0.728506 0.800440 0.024935 5 6 0 1.968948 1.109289 -0.553914 6 6 0 3.010704 0.181142 -0.530574 7 1 0 3.628701 -1.797838 0.077051 8 1 0 1.436811 -2.370524 1.087928 9 1 0 2.120790 2.077874 -1.029209 10 1 0 3.970073 0.427839 -0.981495 11 6 0 -0.357266 1.836226 0.001533 12 1 0 -0.329363 2.459569 0.921135 13 1 0 -0.286789 2.494001 -0.890610 14 6 0 -0.788494 -0.802090 1.202287 15 1 0 -0.961641 -0.270480 2.156580 16 1 0 -0.889637 -1.878984 1.423263 17 16 0 -2.085176 -0.290486 0.007343 18 8 0 -1.700896 1.335937 -0.043307 19 8 0 -1.807677 -0.979912 -1.247872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427737 1.404583 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420017 2.795954 2.429063 1.403265 0.000000 6 C 1.399698 2.421584 2.804810 2.429104 1.395442 7 H 1.089094 2.156245 3.414146 3.894213 3.406506 8 H 2.154814 1.088420 2.163464 3.418576 3.884317 9 H 3.405474 3.885446 3.417656 2.163680 1.089549 10 H 2.160653 3.407358 3.893189 3.414599 2.156779 11 C 4.305405 3.820846 2.540374 1.500768 2.499647 12 H 4.806422 4.310651 3.058797 2.162168 3.046516 13 H 4.822868 4.575756 3.419180 2.176510 2.668172 14 C 3.791027 2.511429 1.485392 2.501109 3.786964 15 H 4.393211 3.171690 2.151323 2.923590 4.223612 16 H 4.030400 2.643293 2.165032 3.428267 4.583723 17 S 4.965139 3.884293 2.697779 3.017819 4.325541 18 O 5.120912 4.325123 2.944527 2.488656 3.712122 19 O 4.809170 3.903721 3.043951 3.349912 4.371411 6 7 8 9 10 6 C 0.000000 7 H 2.160437 0.000000 8 H 3.407006 2.480770 0.000000 9 H 2.153643 4.303342 4.973765 0.000000 10 H 1.088383 2.488111 4.304737 2.478858 0.000000 11 C 3.790207 5.394447 4.700608 2.694733 4.655723 12 H 4.295898 5.874033 5.145580 3.154803 5.121823 13 H 4.043811 5.889593 5.527116 2.447204 4.732669 14 C 4.289925 4.665756 2.724894 4.662370 5.378251 15 H 4.817083 5.265786 3.362258 5.016513 5.887017 16 H 4.824340 4.715320 2.401337 5.543826 5.892458 17 S 5.145851 5.909768 4.230676 4.936974 6.177364 18 O 4.875465 6.183820 4.986256 4.015938 5.819340 19 O 5.007929 5.654964 4.232784 4.983043 5.952739 11 12 13 14 15 11 C 0.000000 12 H 1.111307 0.000000 13 H 1.110655 1.812572 0.000000 14 C 2.930610 3.305793 3.936513 0.000000 15 H 3.073712 3.062560 4.169310 1.106013 0.000000 16 H 4.013417 4.403304 4.984017 1.103975 1.769244 17 S 2.740184 3.388318 3.434222 1.836032 2.425273 18 O 1.434448 2.018366 2.014630 2.637260 2.822512 19 O 3.405193 4.326666 3.809043 2.659630 3.579017 16 17 18 19 16 H 0.000000 17 S 2.440792 0.000000 18 O 3.625559 1.671971 0.000000 19 O 2.964133 1.458725 2.612573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722054 0.7881204 0.6593470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5155842643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\endo_irc.chk" B after Tr= 0.000321 -0.000240 -0.000570 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) = -0.772097720025E-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 0.000058975 0.000034326 0.000098829 2 6 0.000042318 0.000026461 0.000033286 3 6 0.000020363 -0.000043003 -0.000045414 4 6 -0.000026786 -0.000000384 -0.000070332 5 6 0.000027712 -0.000038155 -0.000017938 6 6 0.000034178 0.000034299 0.000064040 7 1 -0.000002598 0.000013874 0.000014321 8 1 0.000003321 0.000005349 0.000004428 9 1 0.000001878 -0.000005764 -0.000002718 10 1 -0.000001007 0.000004979 0.000011006 11 6 -0.000134535 0.000024701 -0.000184581 12 1 -0.000021213 -0.000099521 -0.000211462 13 1 -0.000058534 -0.000154083 0.000127816 14 6 0.000014274 -0.000083576 -0.000065828 15 1 0.000004861 -0.000022275 -0.000015822 16 1 0.000001999 0.000006385 -0.000018011 17 16 -0.000073926 -0.000019882 0.000052137 18 8 0.000217476 0.000118173 0.000248749 19 8 -0.000108755 0.000198097 -0.000022505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248749 RMS 0.000082182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301781400 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 12.21911 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21911 2 -0.07176 -11.95328 3 -0.07172 -11.68746 4 -0.07167 -11.42164 5 -0.07161 -11.15583 6 -0.07155 -10.89001 7 -0.07147 -10.62418 8 -0.07138 -10.35835 9 -0.07127 -10.09252 10 -0.07115 -9.82668 11 -0.07101 -9.56084 12 -0.07085 -9.29500 13 -0.07067 -9.02917 14 -0.07047 -8.76335 15 -0.07024 -8.49753 16 -0.06999 -8.23171 17 -0.06972 -7.96591 18 -0.06941 -7.70013 19 -0.06907 -7.43436 20 -0.06870 -7.16861 21 -0.06829 -6.90289 22 -0.06784 -6.63720 23 -0.06733 -6.37152 24 -0.06677 -6.10586 25 -0.06614 -5.84022 26 -0.06543 -5.57460 27 -0.06463 -5.30904 28 -0.06371 -5.04365 29 -0.06264 -4.77863 30 -0.06133 -4.51400 31 -0.05965 -4.24941 32 -0.05744 -3.98499 33 -0.05448 -3.72038 34 -0.05060 -3.45513 35 -0.04578 -3.18951 36 -0.04023 -2.92375 37 -0.03421 -2.65795 38 -0.02801 -2.39213 39 -0.02193 -2.12630 40 -0.01628 -1.86048 41 -0.01132 -1.59466 42 -0.00725 -1.32884 43 -0.00419 -1.06304 44 -0.00208 -0.79725 45 -0.00081 -0.53148 46 -0.00018 -0.26576 47 0.00000 0.00000 48 -0.00012 0.26576 49 -0.00044 0.53152 50 -0.00086 0.79731 51 -0.00134 1.06311 52 -0.00184 1.32892 53 -0.00234 1.59473 54 -0.00282 1.86054 55 -0.00326 2.12635 56 -0.00368 2.39216 57 -0.00407 2.65797 58 -0.00442 2.92379 59 -0.00473 3.18960 60 -0.00502 3.45541 61 -0.00529 3.72122 62 -0.00552 3.98704 63 -0.00574 4.25285 64 -0.00593 4.51866 65 -0.00611 4.78447 66 -0.00627 5.05029 67 -0.00642 5.31610 68 -0.00655 5.58191 69 -0.00667 5.84772 70 -0.00678 6.11354 71 -0.00688 6.37935 72 -0.00698 6.64515 73 -0.00706 6.91095 74 -0.00714 7.17675 75 -0.00721 7.44254 76 -0.00727 7.70831 77 -0.00733 7.97407 78 -0.00739 8.23981 79 -0.00744 8.50554 80 -0.00748 8.77126 81 -0.00753 9.03696 82 -0.00757 9.30267 83 -0.00761 9.56838 84 -0.00765 9.83410 -------------------------------------------------------------------------- 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 2.817929 -1.070769 0.065003 2 6 0 1.586298 -1.391520 0.636418 3 6 0 0.535855 -0.459180 0.623581 4 6 0 0.728506 0.800440 0.024935 5 6 0 1.968948 1.109289 -0.553914 6 6 0 3.010704 0.181142 -0.530574 7 1 0 3.628701 -1.797838 0.077051 8 1 0 1.436811 -2.370524 1.087928 9 1 0 2.120790 2.077874 -1.029209 10 1 0 3.970073 0.427839 -0.981495 11 6 0 -0.357266 1.836226 0.001533 12 1 0 -0.329363 2.459569 0.921135 13 1 0 -0.286789 2.494001 -0.890610 14 6 0 -0.788494 -0.802090 1.202287 15 1 0 -0.961641 -0.270480 2.156580 16 1 0 -0.889637 -1.878984 1.423263 17 16 0 -2.085176 -0.290486 0.007343 18 8 0 -1.700896 1.335937 -0.043307 19 8 0 -1.807677 -0.979912 -1.247872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427737 1.404583 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420017 2.795954 2.429063 1.403265 0.000000 6 C 1.399698 2.421584 2.804810 2.429104 1.395442 7 H 1.089094 2.156245 3.414146 3.894213 3.406506 8 H 2.154814 1.088420 2.163464 3.418576 3.884317 9 H 3.405474 3.885446 3.417656 2.163680 1.089549 10 H 2.160653 3.407358 3.893189 3.414599 2.156779 11 C 4.305405 3.820846 2.540374 1.500768 2.499647 12 H 4.806422 4.310651 3.058797 2.162168 3.046516 13 H 4.822868 4.575756 3.419180 2.176510 2.668172 14 C 3.791027 2.511429 1.485392 2.501109 3.786964 15 H 4.393211 3.171690 2.151323 2.923590 4.223612 16 H 4.030400 2.643293 2.165032 3.428267 4.583723 17 S 4.965139 3.884293 2.697779 3.017819 4.325541 18 O 5.120912 4.325123 2.944527 2.488656 3.712122 19 O 4.809170 3.903721 3.043951 3.349912 4.371411 6 7 8 9 10 6 C 0.000000 7 H 2.160437 0.000000 8 H 3.407006 2.480770 0.000000 9 H 2.153643 4.303342 4.973765 0.000000 10 H 1.088383 2.488111 4.304737 2.478858 0.000000 11 C 3.790207 5.394447 4.700608 2.694733 4.655723 12 H 4.295898 5.874033 5.145580 3.154803 5.121823 13 H 4.043811 5.889593 5.527116 2.447204 4.732669 14 C 4.289925 4.665756 2.724894 4.662370 5.378251 15 H 4.817083 5.265786 3.362258 5.016513 5.887017 16 H 4.824340 4.715320 2.401337 5.543826 5.892458 17 S 5.145851 5.909768 4.230676 4.936974 6.177364 18 O 4.875465 6.183820 4.986256 4.015938 5.819340 19 O 5.007929 5.654964 4.232784 4.983043 5.952739 11 12 13 14 15 11 C 0.000000 12 H 1.111307 0.000000 13 H 1.110655 1.812572 0.000000 14 C 2.930610 3.305793 3.936513 0.000000 15 H 3.073712 3.062560 4.169310 1.106013 0.000000 16 H 4.013417 4.403304 4.984017 1.103975 1.769244 17 S 2.740184 3.388318 3.434222 1.836032 2.425273 18 O 1.434448 2.018366 2.014630 2.637260 2.822512 19 O 3.405193 4.326666 3.809043 2.659630 3.579017 16 17 18 19 16 H 0.000000 17 S 2.440792 0.000000 18 O 3.625559 1.671971 0.000000 19 O 2.964133 1.458725 2.612573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722054 0.7881204 0.6593470 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125222 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164436 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850092 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860735 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.853557 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.609074 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807112 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810779 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777245 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585868 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675165 Mulliken charges: 1 1 C -0.111163 2 C -0.194254 3 C 0.100501 4 C -0.111307 5 C -0.125222 6 C -0.164436 7 H 0.145570 8 H 0.153793 9 H 0.147115 10 H 0.149908 11 C -0.010971 12 H 0.139265 13 H 0.146443 14 C -0.609074 15 H 0.192888 16 H 0.189221 17 S 1.222755 18 O -0.585868 19 O -0.675165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034407 2 C -0.040461 3 C 0.100501 4 C -0.111307 5 C 0.021893 6 C -0.014527 11 C 0.274737 14 C -0.226966 17 S 1.222755 18 O -0.585868 19 O -0.675165 APT charges: 1 1 C -0.111163 2 C -0.194254 3 C 0.100501 4 C -0.111307 5 C -0.125222 6 C -0.164436 7 H 0.145570 8 H 0.153793 9 H 0.147115 10 H 0.149908 11 C -0.010971 12 H 0.139265 13 H 0.146443 14 C -0.609074 15 H 0.192888 16 H 0.189221 17 S 1.222755 18 O -0.585868 19 O -0.675165 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034407 2 C -0.040461 3 C 0.100501 4 C -0.111307 5 C 0.021893 6 C -0.014527 11 C 0.274737 14 C -0.226966 17 S 1.222755 18 O -0.585868 19 O -0.675165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7460 Y= 0.9009 Z= 3.7637 Tot= 3.9413 N-N= 3.445155842643D+02 E-N=-6.173531940601D+02 KE=-3.445375967474D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.017 97.424 -11.223 -8.922 52.365 This type of calculation cannot be archived. THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 18 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:02:05 2017.