Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12832. 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 02-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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 -1.40681 0.71685 0. C -2.24947 1.74154 0.26849 C -3.42264 1.56659 1.11919 C -3.69581 0.23288 1.64757 C -2.7577 -0.83397 1.30829 C -1.66992 -0.60312 0.53575 H -4.24312 3.51766 0.73656 H -0.52376 0.8469 -0.62181 H -2.07529 2.73969 -0.13435 C -4.31459 2.59 1.29139 C -4.86385 -0.05237 2.31311 H -2.97073 -1.82584 1.70583 H -0.96595 -1.39846 0.2904 H -5.43047 0.69776 2.85227 S -6.25097 0.28837 0.47754 O -6.00253 -0.81417 -0.39183 O -5.95283 1.70023 0.31776 H -5.09556 -1.05884 2.63806 H -5.072 2.61019 2.06736 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 -1.406810 0.716846 0.000000 2 6 0 -2.249472 1.741542 0.268489 3 6 0 -3.422638 1.566593 1.119187 4 6 0 -3.695814 0.232881 1.647568 5 6 0 -2.757703 -0.833966 1.308290 6 6 0 -1.669921 -0.603117 0.535754 7 1 0 -4.243124 3.517661 0.736559 8 1 0 -0.523757 0.846897 -0.621814 9 1 0 -2.075285 2.739688 -0.134345 10 6 0 -4.314594 2.590003 1.291389 11 6 0 -4.863848 -0.052373 2.313113 12 1 0 -2.970727 -1.825841 1.705826 13 1 0 -0.965945 -1.398456 0.290397 14 1 0 -5.430472 0.697762 2.852272 15 16 0 -6.250973 0.288370 0.477536 16 8 0 -6.002527 -0.814169 -0.391825 17 8 0 -5.952825 1.700226 0.317757 18 1 0 -5.095555 -1.058836 2.638060 19 1 0 -5.072004 2.610190 2.067364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457277 1.459662 0.000000 4 C 2.861510 2.503961 1.460342 0.000000 5 C 2.437530 2.823602 2.498116 1.460590 0.000000 6 C 1.448641 2.429966 2.849571 2.457492 1.354021 7 H 4.053611 2.710782 2.150876 3.452429 4.633574 8 H 1.087818 2.138018 3.457247 3.948298 3.397222 9 H 2.134666 1.090372 2.182396 3.476408 3.913808 10 C 3.692101 2.455797 1.368432 2.462880 3.761351 11 C 4.230047 3.772742 2.474590 1.374272 2.460976 12 H 3.438159 3.913102 3.472316 2.183456 1.089601 13 H 2.180182 3.392272 3.938750 3.457652 2.136622 14 H 4.932107 4.228968 2.791030 2.162513 3.445833 15 S 4.886466 4.262326 3.169393 2.810852 3.762011 16 O 4.859851 4.588365 3.821912 3.252132 3.663286 17 O 4.662002 3.703911 2.657441 3.002598 4.196676 18 H 4.870241 4.642970 3.463886 2.146831 2.698964 19 H 4.614368 3.457917 2.169918 2.778799 4.218340 6 7 8 9 10 6 C 0.000000 7 H 4.862356 0.000000 8 H 2.180871 4.776175 0.000000 9 H 3.433322 2.462365 2.495501 0.000000 10 C 4.214415 1.083279 4.590121 2.658877 0.000000 11 C 3.696416 3.951704 5.315908 4.643462 2.885784 12 H 2.134530 5.577767 4.306866 5.003209 4.634373 13 H 1.090113 5.925130 2.463589 4.305262 5.303135 14 H 4.604377 3.719928 6.013931 4.934230 2.694831 15 S 4.667352 3.811413 5.858458 4.880546 3.115997 16 O 4.435811 4.809730 5.729656 5.302775 4.155805 17 O 4.867872 2.530127 5.575459 4.039826 2.103203 18 H 4.045039 5.028585 5.929581 5.589011 3.967045 19 H 4.923956 1.811515 5.570227 3.720836 1.084534 11 12 13 14 15 11 C 0.000000 12 H 2.664187 0.000000 13 H 4.593144 2.491034 0.000000 14 H 1.083724 3.705841 5.557817 0.000000 15 S 2.325847 4.091283 5.550849 2.545623 0.000000 16 O 3.032097 3.823013 5.116051 3.624548 1.425870 17 O 2.870352 4.822115 5.871248 2.775167 1.451812 18 H 1.082703 2.443819 4.762409 1.801025 2.796036 19 H 2.681970 4.921834 6.007210 2.098085 3.050962 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.172170 3.705555 0.000000 19 H 4.317374 2.159862 3.713220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575080 0.8107499 0.6888577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613908537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825068538E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43959 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141836 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808463 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243005 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856478 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529594 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826668 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808460 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826408 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848851 Mulliken charges: 1 1 C -0.209033 2 C -0.079309 3 C -0.141836 4 C 0.191537 5 C -0.243005 6 C -0.058307 7 H 0.147421 8 H 0.153603 9 H 0.143522 10 C -0.101583 11 C -0.529594 12 H 0.161785 13 H 0.142550 14 H 0.173332 15 S 1.191540 16 O -0.621905 17 O -0.645460 18 H 0.173592 19 H 0.151149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055430 2 C 0.064213 3 C -0.141836 4 C 0.191537 5 C -0.081220 6 C 0.084243 10 C 0.196987 11 C -0.182670 15 S 1.191540 16 O -0.621905 17 O -0.645460 APT charges: 1 1 C -0.209033 2 C -0.079309 3 C -0.141836 4 C 0.191537 5 C -0.243005 6 C -0.058307 7 H 0.147421 8 H 0.153603 9 H 0.143522 10 C -0.101583 11 C -0.529594 12 H 0.161785 13 H 0.142550 14 H 0.173332 15 S 1.191540 16 O -0.621905 17 O -0.645460 18 H 0.173592 19 H 0.151149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055430 2 C 0.064213 3 C -0.141836 4 C 0.191537 5 C -0.081220 6 C 0.084243 10 C 0.196987 11 C -0.182670 15 S 1.191540 16 O -0.621905 17 O -0.645460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3974 Z= 2.4957 Tot= 2.8930 N-N= 3.410613908537D+02 E-N=-6.107029309227D+02 KE=-3.438850029021D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.470 -5.279 124.271 -19.030 1.581 50.904 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000178 0.000000372 -0.000000228 2 6 0.000000938 0.000000014 -0.000001161 3 6 -0.000004114 0.000002660 -0.000000779 4 6 0.000002555 -0.000000484 0.000001086 5 6 0.000000144 0.000000301 0.000000387 6 6 0.000000060 -0.000000295 -0.000000043 7 1 -0.000001690 -0.000000015 0.000000535 8 1 0.000000067 -0.000000007 0.000000038 9 1 -0.000000022 -0.000000076 0.000000031 10 6 0.000007506 -0.000001083 0.000002671 11 6 0.000001516 -0.000002342 0.000004131 12 1 -0.000000103 -0.000000044 -0.000000124 13 1 -0.000000118 0.000000046 0.000000057 14 1 0.000000538 0.000001075 0.000001774 15 16 -0.000006502 0.000004587 -0.000005784 16 8 0.000000219 -0.000001384 -0.000001819 17 8 -0.000001459 -0.000001239 -0.000003392 18 1 0.000001675 -0.000001631 0.000003218 19 1 -0.000001389 -0.000000454 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820379 0.158353 -0.747963 2 6 0 1.980196 1.183148 -0.479157 3 6 0 0.806041 1.011864 0.374643 4 6 0 0.531251 -0.325965 0.904007 5 6 0 1.469951 -1.393682 0.560509 6 6 0 2.556571 -1.163062 -0.211428 7 1 0 0.007078 2.972619 0.010721 8 1 0 3.703131 0.286302 -1.370766 9 1 0 2.154346 2.181212 -0.882377 10 6 0 -0.070690 2.040239 0.556194 11 6 0 -0.625345 -0.610641 1.579987 12 1 0 1.256230 -2.385535 0.957942 13 1 0 3.260816 -1.957780 -0.457799 14 1 0 -1.205125 0.141289 2.102359 15 16 0 -2.028630 -0.271023 -0.276188 16 8 0 -1.777382 -1.375474 -1.139687 17 8 0 -1.741712 1.136386 -0.436833 18 1 0 -0.860468 -1.616311 1.904206 19 1 0 -0.847589 2.051422 1.312812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352172 0.000000 3 C 2.458919 1.461832 0.000000 4 C 2.864206 2.507988 1.464760 0.000000 5 C 2.438149 2.825122 2.502394 1.462590 0.000000 6 C 1.450380 2.430759 2.852742 2.459033 1.352706 7 H 4.050970 2.708390 2.148334 3.457365 4.637548 8 H 1.087890 2.137243 3.459195 3.950985 3.396949 9 H 2.133922 1.090434 2.182980 3.480164 3.915379 10 C 3.687899 2.452079 1.363515 2.466217 3.763697 11 C 4.228915 3.774467 2.476741 1.369564 2.458202 12 H 3.439192 3.914701 3.476381 2.184109 1.089679 13 H 2.180872 3.392032 3.941785 3.459460 2.135968 14 H 4.932475 4.230363 2.790644 2.160874 3.448111 15 S 4.890790 4.269250 3.178795 2.819374 3.768354 16 O 4.862662 4.593717 3.829706 3.256983 3.665538 17 O 4.676112 3.722442 2.676760 3.017065 4.208410 18 H 4.871557 4.646155 3.467581 2.145291 2.699248 19 H 4.613512 3.458528 2.166871 2.778541 4.219679 6 7 8 9 10 6 C 0.000000 7 H 4.863447 0.000000 8 H 2.181587 4.773428 0.000000 9 H 3.434549 2.456565 2.495585 0.000000 10 C 4.213416 1.083015 4.585979 2.653328 0.000000 11 C 3.693091 3.962614 5.314806 4.645898 2.895334 12 H 2.133718 5.582779 4.306846 5.004854 4.637844 13 H 1.090064 5.925805 2.462733 4.305322 5.302007 14 H 4.604920 3.723012 6.014533 4.935178 2.698811 15 S 4.671615 3.840265 5.861893 4.886534 3.141388 16 O 4.437333 4.838764 5.731572 5.307985 4.178026 17 O 4.879907 2.574941 5.589381 4.058256 2.143681 18 H 4.044440 5.039464 5.930583 5.592435 3.976335 19 H 4.923871 1.809558 5.570125 3.721198 1.084512 11 12 13 14 15 11 C 0.000000 12 H 2.660360 0.000000 13 H 4.590165 2.491117 0.000000 14 H 1.083705 3.708476 5.559239 0.000000 15 S 2.351581 4.096894 5.554851 2.550617 0.000000 16 O 3.051029 3.824012 5.117372 3.624763 1.424278 17 O 2.892393 4.830836 5.882142 2.779504 1.445313 18 H 1.082484 2.442853 4.762421 1.802001 2.815762 19 H 2.684651 4.923268 6.007309 2.097576 3.051807 16 17 18 19 16 O 0.000000 17 O 2.608585 0.000000 18 H 3.188105 3.719461 0.000000 19 H 4.315423 2.167488 3.715127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487275 0.8073675 0.6867358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6956250350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 7.987982 -1.056205 -1.411573 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553619092682E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066178 -0.000144486 -0.000079426 2 6 0.000116483 0.000090335 0.000045188 3 6 0.000457164 -0.000006742 0.000170374 4 6 0.000353009 0.000119127 0.000082577 5 6 -0.000060894 -0.000031753 0.000014921 6 6 0.000049102 -0.000014891 -0.000110445 7 1 0.000206875 0.000092067 0.000213997 8 1 -0.000004291 -0.000016305 -0.000018347 9 1 0.000020000 -0.000000791 -0.000010405 10 6 0.000884876 0.000839117 0.000973419 11 6 0.000619271 0.000085994 0.001217118 12 1 -0.000002150 -0.000008021 -0.000010548 13 1 -0.000004670 -0.000004951 -0.000012769 14 1 0.000072656 -0.000052192 -0.000002118 15 16 -0.001146310 -0.000562908 -0.001539560 16 8 -0.000204904 -0.000368541 -0.000123032 17 8 -0.001658802 -0.000085229 -0.000839519 18 1 0.000090707 0.000010743 0.000138495 19 1 0.000145700 0.000059426 -0.000109921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658802 RMS 0.000470059 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 = 0.000002785 at pt 18 Maximum DWI gradient std dev = 0.071450198 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 2.820812 0.158101 -0.749120 2 6 0 1.983221 1.183486 -0.479318 3 6 0 0.808642 1.015365 0.377235 4 6 0 0.532269 -0.325662 0.907193 5 6 0 1.470613 -1.394451 0.559784 6 6 0 2.556228 -1.164299 -0.212093 7 1 0 0.031900 2.986569 0.033665 8 1 0 3.702862 0.284107 -1.373427 9 1 0 2.157593 2.181350 -0.883056 10 6 0 -0.054902 2.048667 0.567793 11 6 0 -0.614002 -0.609451 1.593964 12 1 0 1.255980 -2.386363 0.956743 13 1 0 3.260153 -1.958840 -0.459741 14 1 0 -1.204539 0.143747 2.101585 15 16 0 -2.033768 -0.272237 -0.283464 16 8 0 -1.779322 -1.378849 -1.140882 17 8 0 -1.757758 1.132540 -0.444190 18 1 0 -0.850497 -1.614105 1.919619 19 1 0 -0.847671 2.052907 1.307180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351209 0.000000 3 C 2.460164 1.463415 0.000000 4 C 2.866153 2.511017 1.468193 0.000000 5 C 2.438583 2.826351 2.505742 1.464068 0.000000 6 C 1.451601 2.431428 2.855224 2.460188 1.351785 7 H 4.048582 2.705903 2.146396 3.461835 4.641125 8 H 1.087956 2.136698 3.460645 3.952937 3.396733 9 H 2.133385 1.090477 2.183466 3.483070 3.916641 10 C 3.684865 2.449270 1.360049 2.469292 3.765943 11 C 4.228135 3.776068 2.478784 1.366062 2.455886 12 H 3.439908 3.915990 3.479611 2.184651 1.089740 13 H 2.181330 3.391925 3.944152 3.460800 2.135514 14 H 4.932563 4.231304 2.790340 2.159495 3.449586 15 S 4.895812 4.277112 3.189630 2.829322 3.775066 16 O 4.865894 4.599995 3.838554 3.263015 3.668049 17 O 4.691036 3.741490 2.697198 3.032625 4.220904 18 H 4.872515 4.648804 3.470707 2.144093 2.699066 19 H 4.612638 3.458528 2.164408 2.778816 4.221057 6 7 8 9 10 6 C 0.000000 7 H 4.864395 0.000000 8 H 2.182051 4.770658 0.000000 9 H 3.435472 2.450985 2.495566 0.000000 10 C 4.213001 1.082815 4.582881 2.649094 0.000000 11 C 3.690536 3.972793 5.314054 4.648218 2.903655 12 H 2.133135 5.587383 4.306777 5.006173 4.641033 13 H 1.090016 5.926394 2.462036 4.305346 5.301465 14 H 4.605156 3.726488 6.014815 4.935974 2.702389 15 S 4.676424 3.871353 5.865702 4.893578 3.166567 16 O 4.439107 4.870006 5.733571 5.314206 4.200126 17 O 4.892833 2.620810 5.603721 4.077080 2.182457 18 H 4.043798 5.049916 5.931310 5.595451 3.984509 19 H 4.923935 1.807542 5.569709 3.720919 1.084064 11 12 13 14 15 11 C 0.000000 12 H 2.657123 0.000000 13 H 4.587770 2.491167 0.000000 14 H 1.083384 3.710293 5.560103 0.000000 15 S 2.377853 4.102449 5.558895 2.559125 0.000000 16 O 3.070721 3.824679 5.118267 3.627984 1.422850 17 O 2.914924 4.840238 5.893752 2.786527 1.440629 18 H 1.082272 2.441467 4.762105 1.802360 2.838013 19 H 2.687936 4.924965 6.007524 2.098411 3.056676 16 17 18 19 16 O 0.000000 17 O 2.606323 0.000000 18 H 3.206981 3.735609 0.000000 19 H 4.317167 2.177758 3.717805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395878 0.8037440 0.6844271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3031760031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000391 0.000182 0.000273 Rot= 1.000000 -0.000031 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585370735951E-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=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083925 -0.000131659 -0.000138936 2 6 0.000306137 0.000087157 0.000048432 3 6 0.000533377 0.000215856 0.000316555 4 6 0.000347962 0.000139565 0.000272839 5 6 0.000001494 -0.000062217 -0.000033609 6 6 0.000011008 -0.000095297 -0.000142010 7 1 0.000288976 0.000115473 0.000299006 8 1 -0.000005721 -0.000024913 -0.000028965 9 1 0.000035784 0.000000211 -0.000007996 10 6 0.001668587 0.001155609 0.001451944 11 6 0.001199319 0.000187059 0.001787837 12 1 -0.000003521 -0.000009011 -0.000014365 13 1 -0.000008845 -0.000010982 -0.000022839 14 1 0.000063608 -0.000022860 0.000004555 15 16 -0.001775226 -0.000643898 -0.002451439 16 8 -0.000331083 -0.000594058 -0.000202458 17 8 -0.002654532 -0.000390542 -0.001232688 18 1 0.000126469 0.000025265 0.000192315 19 1 0.000112281 0.000059241 -0.000098178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654532 RMS 0.000735052 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 = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039608495 at pt 12 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53128 # 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 2.821352 0.157664 -0.750327 2 6 0 1.986471 1.183852 -0.479152 3 6 0 0.811701 1.018694 0.380010 4 6 0 0.533701 -0.325070 0.910337 5 6 0 1.471257 -1.395054 0.559125 6 6 0 2.555895 -1.165540 -0.212973 7 1 0 0.057157 3.000238 0.057123 8 1 0 3.702527 0.281782 -1.376350 9 1 0 2.161230 2.181498 -0.883356 10 6 0 -0.039598 2.056794 0.579279 11 6 0 -0.602827 -0.607784 1.607794 12 1 0 1.255587 -2.387036 0.955489 13 1 0 3.259197 -1.960122 -0.462057 14 1 0 -1.202930 0.146427 2.101878 15 16 0 -2.039097 -0.273671 -0.290904 16 8 0 -1.781337 -1.382536 -1.142184 17 8 0 -1.773961 1.129154 -0.451316 18 1 0 -0.839835 -1.611339 1.935810 19 1 0 -0.846549 2.055155 1.302645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350416 0.000000 3 C 2.461246 1.464760 0.000000 4 C 2.867784 2.513576 1.471133 0.000000 5 C 2.438924 2.827405 2.508640 1.465342 0.000000 6 C 1.452613 2.432023 2.857397 2.461195 1.351018 7 H 4.046354 2.703536 2.144787 3.465940 4.644381 8 H 1.088016 2.136245 3.461895 3.954575 3.396528 9 H 2.132924 1.090513 2.183904 3.485551 3.917721 10 C 3.682334 2.446888 1.357229 2.472154 3.768069 11 C 4.227488 3.777536 2.480681 1.363111 2.453839 12 H 3.440483 3.917095 3.482414 2.185146 1.089792 13 H 2.181702 3.391857 3.946220 3.461963 2.135144 14 H 4.932550 4.232050 2.790057 2.158233 3.450729 15 S 4.901131 4.285442 3.201153 2.839879 3.781883 16 O 4.869344 4.606771 3.847964 3.269631 3.670692 17 O 4.706390 3.760933 2.718263 3.048635 4.233682 18 H 4.873294 4.651144 3.473494 2.143055 2.698738 19 H 4.611796 3.458319 2.162244 2.779293 4.222439 6 7 8 9 10 6 C 0.000000 7 H 4.865219 0.000000 8 H 2.182418 4.767974 0.000000 9 H 3.436253 2.445805 2.495508 0.000000 10 C 4.212800 1.082634 4.580246 2.645467 0.000000 11 C 3.688335 3.982209 5.313428 4.650370 2.911194 12 H 2.132641 5.591603 4.306689 5.007299 4.643992 13 H 1.089971 5.926870 2.461424 4.305350 5.301136 14 H 4.605275 3.730024 6.014973 4.936670 2.705762 15 S 4.681395 3.903061 5.869665 4.901184 3.191595 16 O 4.440958 4.901745 5.735639 5.321012 4.222094 17 O 4.906127 2.666919 5.618332 4.096317 2.220508 18 H 4.043141 5.059714 5.931894 5.598187 3.991961 19 H 4.924084 1.805877 5.569197 3.720389 1.083712 11 12 13 14 15 11 C 0.000000 12 H 2.654232 0.000000 13 H 4.585666 2.491213 0.000000 14 H 1.083087 3.711732 5.560745 0.000000 15 S 2.404071 4.107890 5.562853 2.569253 0.000000 16 O 3.090551 3.825202 5.118902 3.632660 1.421514 17 O 2.937422 4.849831 5.905626 2.794750 1.436644 18 H 1.082076 2.439986 4.761667 1.802543 2.861091 19 H 2.691424 4.926719 6.007809 2.099767 3.063495 16 17 18 19 16 O 0.000000 17 O 2.604984 0.000000 18 H 3.226892 3.752502 0.000000 19 H 4.320734 2.189509 3.720769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304605 0.8000203 0.6820371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9033897110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627989133858E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109683 -0.000149251 -0.000178285 2 6 0.000442944 0.000089868 0.000092903 3 6 0.000631830 0.000321295 0.000415977 4 6 0.000400732 0.000182916 0.000374150 5 6 0.000034140 -0.000057371 -0.000050662 6 6 -0.000008015 -0.000141157 -0.000187887 7 1 0.000333077 0.000126396 0.000346827 8 1 -0.000007012 -0.000031088 -0.000037637 9 1 0.000049071 0.000000960 -0.000002230 10 6 0.002031939 0.001286191 0.001706081 11 6 0.001494825 0.000303300 0.002088435 12 1 -0.000005902 -0.000007855 -0.000017096 13 1 -0.000014630 -0.000016793 -0.000032515 14 1 0.000070919 -0.000003378 0.000018994 15 16 -0.002191971 -0.000766664 -0.003009420 16 8 -0.000412103 -0.000772708 -0.000267641 17 8 -0.003223136 -0.000469754 -0.001408384 18 1 0.000153298 0.000040123 0.000230100 19 1 0.000110310 0.000064970 -0.000081712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223136 RMS 0.000888263 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 = 0.000001221 at pt 14 Maximum DWI gradient std dev = 0.022536658 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79694 # 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 2.822027 0.157040 -0.751590 2 6 0 1.990031 1.184252 -0.478615 3 6 0 0.815249 1.021888 0.382982 4 6 0 0.535577 -0.324168 0.913494 5 6 0 1.471904 -1.395479 0.558538 6 6 0 2.555548 -1.166813 -0.214106 7 1 0 0.082313 3.013365 0.080749 8 1 0 3.702168 0.279312 -1.379521 9 1 0 2.165397 2.181694 -0.883134 10 6 0 -0.024821 2.064522 0.590628 11 6 0 -0.591803 -0.605548 1.621446 12 1 0 1.255056 -2.387530 0.954209 13 1 0 3.257878 -1.961676 -0.464840 14 1 0 -1.200272 0.149530 2.103180 15 16 0 -2.044637 -0.275314 -0.298533 16 8 0 -1.783442 -1.386533 -1.143610 17 8 0 -1.790343 1.126186 -0.458146 18 1 0 -0.828602 -1.607890 1.952697 19 1 0 -0.844213 2.057956 1.299368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349776 0.000000 3 C 2.462188 1.465887 0.000000 4 C 2.869132 2.515698 1.473610 0.000000 5 C 2.439176 2.828277 2.511111 1.466428 0.000000 6 C 1.453439 2.432545 2.859294 2.462075 1.350389 7 H 4.044430 2.701468 2.143483 3.469587 4.647273 8 H 1.088071 2.135875 3.462967 3.955933 3.396332 9 H 2.132531 1.090541 2.184284 3.487625 3.918611 10 C 3.680295 2.444951 1.354961 2.474697 3.769989 11 C 4.226946 3.778823 2.482365 1.360645 2.452071 12 H 3.440928 3.918009 3.484805 2.185583 1.089837 13 H 2.182005 3.391826 3.948024 3.462970 2.134849 14 H 4.932408 4.232534 2.789698 2.157061 3.451593 15 S 4.906792 4.294335 3.213432 2.851123 3.788853 16 O 4.873052 4.614136 3.858001 3.276910 3.673508 17 O 4.722214 3.780875 2.739979 3.065097 4.246727 18 H 4.873934 4.653173 3.475915 2.142164 2.698356 19 H 4.610989 3.457965 2.160327 2.779789 4.223676 6 7 8 9 10 6 C 0.000000 7 H 4.865975 0.000000 8 H 2.182706 4.765583 0.000000 9 H 3.436904 2.441308 2.495421 0.000000 10 C 4.212768 1.082478 4.578090 2.642490 0.000000 11 C 3.686473 3.990577 5.312906 4.652288 2.917760 12 H 2.132226 5.595349 4.306588 5.008229 4.646616 13 H 1.089928 5.927302 2.460907 4.305345 5.300980 14 H 4.605296 3.733203 6.014979 4.937154 2.708633 15 S 4.686534 3.934867 5.873833 4.909484 3.216380 16 O 4.442868 4.933477 5.737823 5.328548 4.243832 17 O 4.919772 2.712691 5.633276 4.116137 2.257758 18 H 4.042530 5.068526 5.932376 5.600617 3.998487 19 H 4.924237 1.804520 5.568627 3.719728 1.083402 11 12 13 14 15 11 C 0.000000 12 H 2.651708 0.000000 13 H 4.583853 2.491254 0.000000 14 H 1.082795 3.712875 5.561206 0.000000 15 S 2.430248 4.113246 5.566699 2.581022 0.000000 16 O 3.110542 3.825612 5.119220 3.638849 1.420277 17 O 2.959747 4.859568 5.917724 2.804003 1.433298 18 H 1.081892 2.438534 4.761193 1.802584 2.884881 19 H 2.694753 4.928327 6.008079 2.101185 3.072207 16 17 18 19 16 O 0.000000 17 O 2.604547 0.000000 18 H 3.247742 3.769918 0.000000 19 H 4.326060 2.202774 3.723641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214003 0.7961879 0.6795641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4975261867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676104072897E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 0.000133426 -0.000166603 -0.000201066 2 6 0.000546416 0.000091281 0.000148358 3 6 0.000711411 0.000375537 0.000483205 4 6 0.000451846 0.000226104 0.000435099 5 6 0.000054845 -0.000038096 -0.000054533 6 6 -0.000025668 -0.000170636 -0.000232533 7 1 0.000345224 0.000122608 0.000362658 8 1 -0.000007487 -0.000034831 -0.000043026 9 1 0.000060173 0.000002011 0.000005876 10 6 0.002163477 0.001290830 0.001794969 11 6 0.001623615 0.000414907 0.002184474 12 1 -0.000008137 -0.000005441 -0.000018103 13 1 -0.000020873 -0.000021720 -0.000041125 14 1 0.000078535 0.000013726 0.000033608 15 16 -0.002423101 -0.000855812 -0.003295061 16 8 -0.000460203 -0.000884567 -0.000313830 17 8 -0.003500743 -0.000481305 -0.001438212 18 1 0.000167160 0.000053558 0.000247815 19 1 0.000110083 0.000068450 -0.000058573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500743 RMS 0.000959579 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 = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015849620 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06262 # 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 2.822844 0.156255 -0.752900 2 6 0 1.993944 1.184694 -0.477704 3 6 0 0.819285 1.024997 0.386167 4 6 0 0.537874 -0.322965 0.916712 5 6 0 1.472560 -1.395734 0.558020 6 6 0 2.555149 -1.168135 -0.215506 7 1 0 0.107004 3.025775 0.104166 8 1 0 3.701827 0.276704 -1.382887 9 1 0 2.170167 2.181972 -0.882312 10 6 0 -0.010514 2.071838 0.601810 11 6 0 -0.580933 -0.602730 1.634844 12 1 0 1.254395 -2.387840 0.952935 13 1 0 3.256155 -1.963509 -0.468136 14 1 0 -1.196676 0.153137 2.105337 15 16 0 -2.050369 -0.277148 -0.306316 16 8 0 -1.785638 -1.390780 -1.145163 17 8 0 -1.806926 1.123512 -0.464666 18 1 0 -0.817030 -1.603760 1.969981 19 1 0 -0.840783 2.061148 1.297310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349257 0.000000 3 C 2.463013 1.466833 0.000000 4 C 2.870251 2.517453 1.475693 0.000000 5 C 2.439353 2.828988 2.513213 1.467355 0.000000 6 C 1.454118 2.433003 2.860955 2.462850 1.349868 7 H 4.042833 2.699758 2.142425 3.472742 4.649782 8 H 1.088119 2.135572 3.463891 3.957065 3.396145 9 H 2.132197 1.090562 2.184608 3.489352 3.919335 10 C 3.678670 2.443404 1.353124 2.476888 3.771668 11 C 4.226473 3.779912 2.483808 1.358569 2.450559 12 H 3.441267 3.918757 3.486833 2.185961 1.089875 13 H 2.182257 3.391821 3.949599 3.463848 2.134614 14 H 4.932146 4.232761 2.789226 2.155960 3.452247 15 S 4.912787 4.303815 3.226457 2.863022 3.795964 16 O 4.877016 4.622100 3.868665 3.284853 3.676508 17 O 4.738505 3.801384 2.762354 3.081977 4.259989 18 H 4.874465 4.654912 3.477981 2.141395 2.697986 19 H 4.610221 3.457531 2.158614 2.780206 4.224706 6 7 8 9 10 6 C 0.000000 7 H 4.866671 0.000000 8 H 2.182935 4.763557 0.000000 9 H 3.437449 2.437578 2.495316 0.000000 10 C 4.212844 1.082338 4.576353 2.640098 0.000000 11 C 3.684900 3.997785 5.312451 4.653944 2.923329 12 H 2.131876 5.598584 4.306481 5.008987 4.648872 13 H 1.089886 5.927701 2.460477 4.305336 5.300937 14 H 4.605243 3.735816 6.014841 4.937393 2.710902 15 S 4.691791 3.966365 5.878224 4.918533 3.240901 16 O 4.444802 4.964763 5.740147 5.336857 4.265291 17 O 4.933702 2.757771 5.648590 4.136669 2.294295 18 H 4.041994 5.076189 5.932785 5.602739 4.004046 19 H 4.924351 1.803441 5.568034 3.719028 1.083135 11 12 13 14 15 11 C 0.000000 12 H 2.649537 0.000000 13 H 4.582302 2.491293 0.000000 14 H 1.082515 3.713804 5.561533 0.000000 15 S 2.456287 4.118519 5.570386 2.594226 0.000000 16 O 3.130618 3.825956 5.119185 3.646409 1.419128 17 O 2.981763 4.869380 5.929966 2.814062 1.430449 18 H 1.081720 2.437205 4.760742 1.802536 2.909047 19 H 2.697721 4.929692 6.008291 2.102398 3.082587 16 17 18 19 16 O 0.000000 17 O 2.604840 0.000000 18 H 3.269202 3.787533 0.000000 19 H 4.332924 2.217465 3.726205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124748 0.7922575 0.6770150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0881006008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726106364243E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=7.19D-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=5.93D-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=8.53D-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 0.000154127 -0.000179798 -0.000210602 2 6 0.000623397 0.000092829 0.000204268 3 6 0.000771840 0.000397450 0.000525445 4 6 0.000495877 0.000264132 0.000469678 5 6 0.000066969 -0.000013952 -0.000050521 6 6 -0.000043885 -0.000188750 -0.000272617 7 1 0.000335417 0.000111310 0.000355049 8 1 -0.000007104 -0.000036715 -0.000045444 9 1 0.000069413 0.000003329 0.000014946 10 6 0.002151071 0.001223067 0.001776226 11 6 0.001640525 0.000510339 0.002147044 12 1 -0.000009958 -0.000002598 -0.000017805 13 1 -0.000027068 -0.000025587 -0.000048503 14 1 0.000084692 0.000028076 0.000045519 15 16 -0.002518725 -0.000913888 -0.003381140 16 8 -0.000484037 -0.000937846 -0.000345870 17 8 -0.003583244 -0.000465064 -0.001380670 18 1 0.000170110 0.000064452 0.000249736 19 1 0.000110584 0.000069214 -0.000034739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583244 RMS 0.000975654 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= -0.0002759154 Current lowest Hessian eigenvalue = 0.0000119758 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012430683 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32829 # 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 2.823811 0.155328 -0.754246 2 6 0 1.998251 1.185191 -0.476413 3 6 0 0.823811 1.028060 0.389575 4 6 0 0.540581 -0.321469 0.920035 5 6 0 1.473227 -1.395829 0.557571 6 6 0 2.554667 -1.169519 -0.217186 7 1 0 0.130945 3.037369 0.127038 8 1 0 3.701548 0.273963 -1.386387 9 1 0 2.175613 2.182363 -0.880825 10 6 0 0.003369 2.078751 0.612784 11 6 0 -0.570232 -0.599338 1.647923 12 1 0 1.253613 -2.387968 0.951692 13 1 0 3.253987 -1.965629 -0.471988 14 1 0 -1.192245 0.157303 2.108209 15 16 0 -2.056280 -0.279164 -0.314207 16 8 0 -1.787926 -1.395212 -1.146857 17 8 0 -1.823731 1.121031 -0.470870 18 1 0 -0.805341 -1.598969 1.987379 19 1 0 -0.836358 2.064613 1.296412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348836 0.000000 3 C 2.463734 1.467628 0.000000 4 C 2.871183 2.518907 1.477442 0.000000 5 C 2.439473 2.829565 2.514995 1.468148 0.000000 6 C 1.454679 2.433404 2.862407 2.463534 1.349436 7 H 4.041578 2.698434 2.141568 3.475405 4.651916 8 H 1.088163 2.135325 3.464689 3.958009 3.395967 9 H 2.131913 1.090577 2.184880 3.490788 3.919922 10 C 3.677393 2.442202 1.351628 2.478720 3.773093 11 C 4.226046 3.780801 2.485000 1.356812 2.449283 12 H 3.441525 3.919366 3.488546 2.186283 1.089909 13 H 2.182470 3.391837 3.950977 3.464616 2.134425 14 H 4.931770 4.232740 2.788620 2.154916 3.452743 15 S 4.919116 4.313915 3.240226 2.875557 3.803203 16 O 4.881233 4.630671 3.879955 3.293465 3.679700 17 O 4.755264 3.822525 2.785407 3.099257 4.273431 18 H 4.874916 4.656387 3.479712 2.140733 2.697681 19 H 4.609491 3.457065 2.157071 2.780469 4.225485 6 7 8 9 10 6 C 0.000000 7 H 4.867322 0.000000 8 H 2.183118 4.761941 0.000000 9 H 3.437907 2.434645 2.495207 0.000000 10 C 4.212983 1.082208 4.574983 2.638228 0.000000 11 C 3.683576 4.003796 5.312043 4.655330 2.927916 12 H 2.131580 5.601314 4.306376 5.009603 4.650757 13 H 1.089846 5.928087 2.460123 4.305330 5.300967 14 H 4.605134 3.737734 6.014567 4.937374 2.712517 15 S 4.697124 3.997254 5.882864 4.928396 3.265153 16 O 4.446723 4.995263 5.742634 5.345976 4.286432 17 O 4.947863 2.801893 5.664310 4.158034 2.330200 18 H 4.041557 5.082631 5.933146 5.604566 4.008634 19 H 4.924392 1.802600 5.567444 3.718360 1.082907 11 12 13 14 15 11 C 0.000000 12 H 2.647706 0.000000 13 H 4.580985 2.491331 0.000000 14 H 1.082251 3.714587 5.561765 0.000000 15 S 2.482097 4.123705 5.573866 2.608670 0.000000 16 O 3.150713 3.826282 5.118761 3.655215 1.418056 17 O 3.003367 4.879222 5.942280 2.824747 1.427994 18 H 1.081558 2.436074 4.760364 1.802439 2.933263 19 H 2.700189 4.930749 6.008411 2.103212 3.094445 16 17 18 19 16 O 0.000000 17 O 2.605710 0.000000 18 H 3.290961 3.805064 0.000000 19 H 4.341133 2.233503 3.728302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037338 0.7882380 0.6743935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6769220297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775649832963E-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=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171135 -0.000187006 -0.000209542 2 6 0.000679005 0.000094593 0.000254458 3 6 0.000812846 0.000400251 0.000548276 4 6 0.000529183 0.000293866 0.000486850 5 6 0.000073118 0.000009571 -0.000042544 6 6 -0.000062904 -0.000198818 -0.000305763 7 1 0.000312115 0.000097218 0.000331616 8 1 -0.000005982 -0.000037188 -0.000045379 9 1 0.000076902 0.000004741 0.000023949 10 6 0.002055432 0.001118761 0.001688762 11 6 0.001586158 0.000583322 0.002026663 12 1 -0.000011309 0.000000190 -0.000016657 13 1 -0.000032868 -0.000028315 -0.000054518 14 1 0.000088412 0.000039675 0.000053900 15 16 -0.002518810 -0.000945209 -0.003323358 16 8 -0.000489722 -0.000943019 -0.000368183 17 8 -0.003537360 -0.000442353 -0.001275498 18 1 0.000164673 0.000072161 0.000240025 19 1 0.000109976 0.000067558 -0.000013057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537360 RMS 0.000955481 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010539288 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59397 # 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 2.824938 0.154278 -0.755611 2 6 0 2.002987 1.185754 -0.474739 3 6 0 0.828831 1.031112 0.393213 4 6 0 0.543687 -0.319690 0.923494 5 6 0 1.473903 -1.395776 0.557191 6 6 0 2.554071 -1.170974 -0.219152 7 1 0 0.153948 3.048113 0.149079 8 1 0 3.701373 0.271095 -1.389961 9 1 0 2.181799 2.182891 -0.878624 10 6 0 0.016875 2.085283 0.623504 11 6 0 -0.559718 -0.595395 1.660627 12 1 0 1.252714 -2.387920 0.950497 13 1 0 3.251336 -1.968037 -0.476433 14 1 0 -1.187072 0.162052 2.111675 15 16 0 -2.062359 -0.281360 -0.322153 16 8 0 -1.790304 -1.399764 -1.148713 17 8 0 -1.840777 1.118658 -0.476763 18 1 0 -0.793736 -1.593564 2.004626 19 1 0 -0.831035 2.068267 1.296582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348494 0.000000 3 C 2.464362 1.468297 0.000000 4 C 2.871958 2.520113 1.478909 0.000000 5 C 2.439551 2.830036 2.516505 1.468823 0.000000 6 C 1.455145 2.433759 2.863674 2.464136 1.349076 7 H 4.040660 2.697495 2.140879 3.477602 4.653707 8 H 1.088203 2.135123 3.465377 3.958798 3.395803 9 H 2.131673 1.090587 2.185106 3.491984 3.920400 10 C 3.676406 2.441297 1.350401 2.480206 3.774269 11 C 4.225649 3.781499 2.485947 1.355316 2.448223 12 H 3.441724 3.919866 3.489989 2.186555 1.089938 13 H 2.182653 3.391868 3.952178 3.465286 2.134274 14 H 4.931289 4.232490 2.787874 2.153921 3.453120 15 S 4.925783 4.324666 3.254736 2.888699 3.810553 16 O 4.885697 4.639849 3.891859 3.302744 3.683092 17 O 4.772492 3.844349 2.809151 3.116927 4.287021 18 H 4.875311 4.657629 3.481135 2.140164 2.697476 19 H 4.608795 3.456600 2.155672 2.780539 4.225996 6 7 8 9 10 6 C 0.000000 7 H 4.867944 0.000000 8 H 2.183267 4.760746 0.000000 9 H 3.438298 2.432481 2.495102 0.000000 10 C 4.213151 1.082086 4.573932 2.636819 0.000000 11 C 3.682464 4.008647 5.311666 4.656456 2.931573 12 H 2.131330 5.603572 4.306279 5.010109 4.652287 13 H 1.089808 5.928477 2.459833 4.305330 5.301038 14 H 4.604982 3.738912 6.014170 4.937101 2.713477 15 S 4.702493 4.027340 5.887786 4.939137 3.289146 16 O 4.448598 5.024738 5.745301 5.355928 4.307227 17 O 4.962204 2.844890 5.680468 4.180335 2.365549 18 H 4.041236 5.087860 5.933479 5.606117 4.012294 19 H 4.924335 1.801958 5.566872 3.717772 1.082716 11 12 13 14 15 11 C 0.000000 12 H 2.646193 0.000000 13 H 4.579880 2.491370 0.000000 14 H 1.082009 3.715272 5.561928 0.000000 15 S 2.507581 4.128793 5.577099 2.624168 0.000000 16 O 3.170763 3.826629 5.117912 3.665145 1.417054 17 O 3.024488 4.889054 5.954603 2.835919 1.425853 18 H 1.081406 2.435189 4.760094 1.802321 2.957225 19 H 2.702081 4.931469 6.008418 2.103519 3.107605 16 17 18 19 16 O 0.000000 17 O 2.607013 0.000000 18 H 3.312740 3.822268 0.000000 19 H 4.350507 2.250798 3.729842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952149 0.7841384 0.6717014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2653400270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823270390686E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.41D-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 0.000184410 -0.000188194 -0.000200113 2 6 0.000716813 0.000096189 0.000296109 3 6 0.000835532 0.000391836 0.000555730 4 6 0.000550514 0.000314353 0.000491321 5 6 0.000074934 0.000029854 -0.000033404 6 6 -0.000081725 -0.000202889 -0.000330584 7 1 0.000282034 0.000083226 0.000298975 8 1 -0.000004337 -0.000036611 -0.000043413 9 1 0.000082683 0.000006021 0.000032164 10 6 0.001915726 0.001001586 0.001559916 11 6 0.001488818 0.000631695 0.001859481 12 1 -0.000012259 0.000002665 -0.000015095 13 1 -0.000038010 -0.000029900 -0.000059049 14 1 0.000089587 0.000048462 0.000058900 15 16 -0.002454666 -0.000955875 -0.003165041 16 8 -0.000481790 -0.000911590 -0.000384320 17 8 -0.003409530 -0.000421681 -0.001148962 18 1 0.000153483 0.000076535 0.000222589 19 1 0.000107784 0.000064315 0.000004797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409530 RMS 0.000912492 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009161126 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85966 # 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 2.826237 0.153122 -0.756972 2 6 0 2.008181 1.186391 -0.472678 3 6 0 0.834340 1.034182 0.397080 4 6 0 0.547178 -0.317641 0.927108 5 6 0 1.474586 -1.395589 0.556873 6 6 0 2.553340 -1.172504 -0.221407 7 1 0 0.175919 3.058027 0.170064 8 1 0 3.701344 0.268109 -1.393547 9 1 0 2.188778 2.183573 -0.875673 10 6 0 0.030046 2.091476 0.633916 11 6 0 -0.549411 -0.590941 1.672905 12 1 0 1.251696 -2.387706 0.949353 13 1 0 3.248176 -1.970729 -0.481492 14 1 0 -1.181246 0.167379 2.115630 15 16 0 -2.068600 -0.283742 -0.330090 16 8 0 -1.792762 -1.404370 -1.150756 17 8 0 -1.858071 1.116318 -0.482356 18 1 0 -0.782388 -1.587607 2.021485 19 1 0 -0.824911 2.072069 1.297693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348215 0.000000 3 C 2.464905 1.468860 0.000000 4 C 2.872604 2.521119 1.480140 0.000000 5 C 2.439601 2.830427 2.517783 1.469398 0.000000 6 C 1.455537 2.434075 2.864777 2.464663 1.348776 7 H 4.040056 2.696909 2.140328 3.479379 4.655196 8 H 1.088238 2.134957 3.465967 3.959458 3.395656 9 H 2.131473 1.090592 2.185292 3.492984 3.920798 10 C 3.675659 2.440644 1.349389 2.481377 3.775215 11 C 4.225273 3.782025 2.486669 1.354036 2.447356 12 H 3.441879 3.920283 3.491204 2.186781 1.089962 13 H 2.182811 3.391913 3.953224 3.465869 2.134153 14 H 4.930716 4.232041 2.786996 2.152970 3.453409 15 S 4.932799 4.336100 3.269978 2.902412 3.817993 16 O 4.890399 4.649624 3.904356 3.312676 3.686684 17 O 4.790188 3.866899 2.833589 3.134972 4.300729 18 H 4.875668 4.658669 3.482281 2.139678 2.697386 19 H 4.608133 3.456161 2.154398 2.780409 4.226245 6 7 8 9 10 6 C 0.000000 7 H 4.868549 0.000000 8 H 2.183390 4.759952 0.000000 9 H 3.438637 2.431015 2.495006 0.000000 10 C 4.213331 1.081969 4.573150 2.635804 0.000000 11 C 3.681535 4.012431 5.311310 4.657344 2.934388 12 H 2.131120 5.605408 4.306194 5.010532 4.653494 13 H 1.089772 5.928885 2.459593 4.305337 5.301132 14 H 4.604798 3.739381 6.013664 4.936597 2.713827 15 S 4.707870 4.056531 5.893024 4.950815 3.312897 16 O 4.450399 5.053045 5.748159 5.366718 4.327659 17 O 4.976680 2.886694 5.697089 4.203655 2.400413 18 H 4.041035 5.091957 5.933800 5.607419 4.015103 19 H 4.924175 1.801478 5.566330 3.717294 1.082557 11 12 13 14 15 11 C 0.000000 12 H 2.644973 0.000000 13 H 4.578964 2.491409 0.000000 14 H 1.081790 3.715894 5.562043 0.000000 15 S 2.532646 4.133764 5.580050 2.640540 0.000000 16 O 3.190713 3.827026 5.116614 3.676088 1.416117 17 O 3.045074 4.898839 5.966877 2.847474 1.423965 18 H 1.081263 2.434569 4.759950 1.802200 2.980656 19 H 2.703388 4.931859 6.008307 2.103293 3.121904 16 17 18 19 16 O 0.000000 17 O 2.608619 0.000000 18 H 3.334298 3.838949 0.000000 19 H 4.360880 2.269241 3.730806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869467 0.7799678 0.6689393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8543569551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868117217283E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194291 -0.000184229 -0.000184246 2 6 0.000739521 0.000097064 0.000328292 3 6 0.000841636 0.000376924 0.000550780 4 6 0.000559708 0.000325945 0.000485350 5 6 0.000073331 0.000045980 -0.000025162 6 6 -0.000098911 -0.000202174 -0.000346385 7 1 0.000250013 0.000070781 0.000262310 8 1 -0.000002359 -0.000035285 -0.000040090 9 1 0.000086805 0.000006972 0.000039163 10 6 0.001757257 0.000886229 0.001409164 11 6 0.001368307 0.000656280 0.001670796 12 1 -0.000012923 0.000004717 -0.000013481 13 1 -0.000042290 -0.000030397 -0.000061985 14 1 0.000088504 0.000054523 0.000061073 15 16 -0.002349733 -0.000951436 -0.002940485 16 8 -0.000463872 -0.000854344 -0.000396487 17 8 -0.003232247 -0.000405691 -0.001017492 18 1 0.000138901 0.000077798 0.000200743 19 1 0.000104059 0.000060344 0.000018141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232247 RMS 0.000856182 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008092590 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12534 # 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 2.827719 0.151876 -0.758303 2 6 0 2.013855 1.187110 -0.470229 3 6 0 0.840326 1.037290 0.401166 4 6 0 0.551031 -0.315334 0.930879 5 6 0 1.475265 -1.395277 0.556607 6 6 0 2.552459 -1.174110 -0.223942 7 1 0 0.196851 3.067171 0.189834 8 1 0 3.701504 0.265015 -1.397078 9 1 0 2.196588 2.184417 -0.871952 10 6 0 0.042931 2.097382 0.643964 11 6 0 -0.539333 -0.586026 1.684717 12 1 0 1.250550 -2.387338 0.948249 13 1 0 3.244495 -1.973693 -0.487162 14 1 0 -1.174854 0.173249 2.119986 15 16 0 -2.074999 -0.286315 -0.337953 16 8 0 -1.795290 -1.408965 -1.153016 17 8 0 -1.875618 1.113948 -0.487663 18 1 0 -0.771435 -1.581179 2.037759 19 1 0 -0.818084 2.076009 1.299590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347988 0.000000 3 C 2.465373 1.469335 0.000000 4 C 2.873140 2.521962 1.481175 0.000000 5 C 2.439632 2.830758 2.518867 1.469886 0.000000 6 C 1.455867 2.434361 2.865738 2.465121 1.348524 7 H 4.039725 2.696630 2.139891 3.480794 4.656426 8 H 1.088270 2.134822 3.466472 3.960009 3.395525 9 H 2.131306 1.090594 2.185447 3.493825 3.921135 10 C 3.675105 2.440198 1.348549 2.482274 3.775961 11 C 4.224913 3.782403 2.487191 1.352938 2.446656 12 H 3.442004 3.920636 3.492229 2.186968 1.089984 13 H 2.182949 3.391967 3.954135 3.466374 2.134056 14 H 4.930071 4.231429 2.786011 2.152061 3.453630 15 S 4.940177 4.348241 3.285932 2.916643 3.825494 16 O 4.895329 4.659977 3.917412 3.323232 3.690465 17 O 4.808348 3.890200 2.858714 3.153368 4.314525 18 H 4.875998 4.659535 3.483187 2.139267 2.697412 19 H 4.607504 3.455760 2.153236 2.780098 4.226263 6 7 8 9 10 6 C 0.000000 7 H 4.869144 0.000000 8 H 2.183491 4.759512 0.000000 9 H 3.438934 2.430142 2.494921 0.000000 10 C 4.213509 1.081858 4.572590 2.635113 0.000000 11 C 3.680761 4.015282 5.310972 4.658023 2.936474 12 H 2.130943 5.606883 4.306124 5.010895 4.654422 13 H 1.089740 5.929314 2.459394 4.305352 5.301238 14 H 4.604588 3.739230 6.013071 4.935901 2.713656 15 S 4.713230 4.084817 5.898618 4.963480 3.336435 16 O 4.452107 5.080124 5.751219 5.378335 4.347720 17 O 4.991254 2.927321 5.714194 4.228055 2.434862 18 H 4.040948 5.095053 5.934114 5.608502 4.017172 19 H 4.923920 1.801126 5.565823 3.716934 1.082427 11 12 13 14 15 11 C 0.000000 12 H 2.644010 0.000000 13 H 4.578213 2.491450 0.000000 14 H 1.081594 3.716471 5.562124 0.000000 15 S 2.557203 4.138585 5.582699 2.657616 0.000000 16 O 3.210511 3.827489 5.114853 3.687938 1.415241 17 O 3.065094 4.908540 5.979054 2.859338 1.422288 18 H 1.081129 2.434204 4.759936 1.802090 3.003324 19 H 2.704156 4.931953 6.008088 2.102577 3.137190 16 17 18 19 16 O 0.000000 17 O 2.610409 0.000000 18 H 3.355441 3.854956 0.000000 19 H 4.372100 2.288714 3.731233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789518 0.7757355 0.6661075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4447431685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909760234964E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-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 0.000201399 -0.000176253 -0.000163593 2 6 0.000749425 0.000096725 0.000351031 3 6 0.000833264 0.000358415 0.000535691 4 6 0.000557256 0.000329611 0.000470211 5 6 0.000068829 0.000057961 -0.000019321 6 6 -0.000113106 -0.000197549 -0.000353020 7 1 0.000219165 0.000060370 0.000225393 8 1 -0.000000200 -0.000033449 -0.000035872 9 1 0.000089351 0.000007461 0.000044725 10 6 0.001595971 0.000780794 0.001250468 11 6 0.001238305 0.000660018 0.001477735 12 1 -0.000013458 0.000006328 -0.000012093 13 1 -0.000045556 -0.000029904 -0.000063265 14 1 0.000085635 0.000058066 0.000061074 15 16 -0.002221023 -0.000936234 -0.002676883 16 8 -0.000438980 -0.000780903 -0.000405799 17 8 -0.003028277 -0.000394222 -0.000890583 18 1 0.000122853 0.000076464 0.000177094 19 1 0.000099147 0.000056302 0.000027007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028277 RMS 0.000793226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007241553 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39102 # 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 2.829402 0.150556 -0.759572 2 6 0 2.020022 1.187912 -0.467394 3 6 0 0.846768 1.040455 0.405452 4 6 0 0.555211 -0.312785 0.934789 5 6 0 1.475926 -1.394852 0.556374 6 6 0 2.551423 -1.175787 -0.226738 7 1 0 0.216808 3.075632 0.208292 8 1 0 3.701894 0.261826 -1.400488 9 1 0 2.205256 2.185422 -0.867461 10 6 0 0.055575 2.103061 0.653598 11 6 0 -0.529505 -0.580711 1.696028 12 1 0 1.249257 -2.386827 0.947158 13 1 0 3.240302 -1.976910 -0.493410 14 1 0 -1.167975 0.179613 2.124671 15 16 0 -2.081551 -0.289089 -0.345672 16 8 0 -1.797875 -1.413488 -1.155521 17 8 0 -1.893418 1.111494 -0.492696 18 1 0 -0.760975 -1.574366 2.053291 19 1 0 -0.810646 2.080108 1.302100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347802 0.000000 3 C 2.465774 1.469738 0.000000 4 C 2.873584 2.522672 1.482046 0.000000 5 C 2.439650 2.831043 2.519789 1.470301 0.000000 6 C 1.456149 2.434620 2.866573 2.465518 1.348312 7 H 4.039613 2.696594 2.139548 3.481908 4.657442 8 H 1.088300 2.134712 3.466905 3.960468 3.395412 9 H 2.131168 1.090592 2.185577 3.494537 3.921427 10 C 3.674703 2.439912 1.347848 2.482945 3.776539 11 C 4.224568 3.782659 2.487547 1.351990 2.446097 12 H 3.442106 3.920943 3.493094 2.187123 1.090003 13 H 2.183069 3.392029 3.954928 3.466811 2.133977 14 H 4.929373 4.230696 2.784950 2.151196 3.453796 15 S 4.947935 4.361106 3.302563 2.931323 3.833020 16 O 4.900480 4.670882 3.930981 3.334360 3.694416 17 O 4.826971 3.914267 2.884499 3.172076 4.328371 18 H 4.876306 4.660255 3.483891 2.138920 2.697539 19 H 4.606909 3.455402 2.152179 2.779644 4.226094 6 7 8 9 10 6 C 0.000000 7 H 4.869726 0.000000 8 H 2.183576 4.759359 0.000000 9 H 3.439198 2.429741 2.494848 0.000000 10 C 4.213679 1.081752 4.572205 2.634679 0.000000 11 C 3.680117 4.017361 5.310651 4.658528 2.937961 12 H 2.130795 5.608060 4.306069 5.011211 4.655121 13 H 1.089710 5.929762 2.459227 4.305374 5.301347 14 H 4.604362 3.738591 6.012414 4.935059 2.713077 15 S 4.718561 4.112259 5.904607 4.977166 3.359796 16 O 4.453710 5.105990 5.754489 5.390750 4.367415 17 O 5.005896 2.966862 5.731800 4.253574 2.468961 18 H 4.040962 5.097309 5.934424 5.609396 4.018628 19 H 4.923586 1.800873 5.565352 3.716685 1.082322 11 12 13 14 15 11 C 0.000000 12 H 2.643266 0.000000 13 H 4.577603 2.491491 0.000000 14 H 1.081421 3.717009 5.562179 0.000000 15 S 2.581168 4.143210 5.585041 2.675237 0.000000 16 O 3.230111 3.828010 5.112638 3.700595 1.414426 17 O 3.084531 4.918113 5.991103 2.871459 1.420790 18 H 1.081002 2.434062 4.760036 1.801995 3.025042 19 H 2.704474 4.931804 6.007781 2.101473 3.153323 16 17 18 19 16 O 0.000000 17 O 2.612279 0.000000 18 H 3.376021 3.870183 0.000000 19 H 4.384032 2.309090 3.731211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712488 0.7714515 0.6632059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0371189505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948052017480E-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=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206504 -0.000165435 -0.000139524 2 6 0.000748557 0.000094872 0.000364795 3 6 0.000812792 0.000338106 0.000512385 4 6 0.000544224 0.000326656 0.000446941 5 6 0.000061686 0.000066225 -0.000016839 6 6 -0.000123292 -0.000189709 -0.000350878 7 1 0.000191205 0.000051918 0.000190699 8 1 0.000002051 -0.000031298 -0.000031110 9 1 0.000090436 0.000007422 0.000048783 10 6 0.001441392 0.000688712 0.001093692 11 6 0.001108023 0.000647082 0.001291316 12 1 -0.000013988 0.000007528 -0.000011134 13 1 -0.000047722 -0.000028564 -0.000062921 14 1 0.000081504 0.000059456 0.000059508 15 16 -0.002080408 -0.000913468 -0.002395726 16 8 -0.000409715 -0.000699205 -0.000412452 17 8 -0.002813483 -0.000386068 -0.000773003 18 1 0.000106757 0.000073194 0.000153532 19 1 0.000093477 0.000052575 0.000031937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813483 RMS 0.000728254 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 = 0.006571644 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.65670 # 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 2.831305 0.149176 -0.760740 2 6 0 2.026688 1.188793 -0.464182 3 6 0 0.853636 1.043687 0.409907 4 6 0 0.559674 -0.310011 0.938802 5 6 0 1.476547 -1.394324 0.556144 6 6 0 2.550239 -1.177525 -0.229761 7 1 0 0.235905 3.083511 0.225404 8 1 0 3.702563 0.258555 -1.403703 9 1 0 2.214788 2.186576 -0.862218 10 6 0 0.068030 2.108576 0.662773 11 6 0 -0.519941 -0.575055 1.706816 12 1 0 1.247783 -2.386189 0.946033 13 1 0 3.235624 -1.980352 -0.500173 14 1 0 -1.160684 0.186409 2.129623 15 16 0 -2.088251 -0.292071 -0.353180 16 8 0 -1.800503 -1.417886 -1.158296 17 8 0 -1.911466 1.108915 -0.497466 18 1 0 -0.751075 -1.567252 2.067970 19 1 0 -0.802681 2.084401 1.305047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466119 1.470081 0.000000 4 C 2.873953 2.523273 1.482782 0.000000 5 C 2.439660 2.831292 2.520576 1.470653 0.000000 6 C 1.456390 2.434855 2.867302 2.465860 1.348133 7 H 4.039667 2.696737 2.139279 3.482780 4.658282 8 H 1.088327 2.134620 3.467276 3.960852 3.395314 9 H 2.131054 1.090589 2.185688 3.495142 3.921682 10 C 3.674415 2.439748 1.347258 2.483439 3.776983 11 C 4.224239 3.782818 2.487773 1.351171 2.445653 12 H 3.442193 3.921211 3.493828 2.187250 1.090019 13 H 2.183176 3.392095 3.955620 3.467189 2.133913 14 H 4.928647 4.229886 2.783852 2.150376 3.453917 15 S 4.956091 4.374700 3.319827 2.946362 3.840523 16 O 4.905852 4.682303 3.945004 3.345990 3.698503 17 O 4.846059 3.939104 2.910904 3.191042 4.342227 18 H 4.876594 4.660852 3.484433 2.138630 2.697744 19 H 4.606347 3.455085 2.151219 2.779093 4.225786 6 7 8 9 10 6 C 0.000000 7 H 4.870292 0.000000 8 H 2.183647 4.759421 0.000000 9 H 3.439433 2.429690 2.494784 0.000000 10 C 4.213839 1.081653 4.571951 2.634436 0.000000 11 C 3.679580 4.018829 5.310346 4.658893 2.938981 12 H 2.130669 5.608995 4.306028 5.011491 4.655638 13 H 1.089682 5.930218 2.459086 4.305400 5.301455 14 H 4.604124 3.737607 6.011719 4.934125 2.712215 15 S 4.723859 4.138963 5.911034 4.991889 3.383019 16 O 4.455211 5.130708 5.757988 5.403922 4.386758 17 O 5.020585 3.005457 5.749930 4.280230 2.502774 18 H 4.041055 5.098900 5.934726 5.610131 4.019605 19 H 4.923197 1.800697 5.564914 3.716530 1.082237 11 12 13 14 15 11 C 0.000000 12 H 2.642697 0.000000 13 H 4.577110 2.491531 0.000000 14 H 1.081270 3.717507 5.562212 0.000000 15 S 2.604469 4.147579 5.587087 2.693257 0.000000 16 O 3.249473 3.828559 5.109997 3.713966 1.413672 17 O 3.103378 4.927504 6.003008 2.883797 1.419448 18 H 1.080884 2.434098 4.760229 1.801918 3.045668 19 H 2.704453 4.931477 6.007408 2.100111 3.170178 16 17 18 19 16 O 0.000000 17 O 2.614141 0.000000 18 H 3.395940 3.884564 0.000000 19 H 4.396558 2.330242 3.730856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638544 0.7671258 0.6602347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6320266868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983028625262E-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 0.000210402 -0.000152852 -0.000113177 2 6 0.000738748 0.000091466 0.000370324 3 6 0.000782750 0.000317070 0.000482586 4 6 0.000522207 0.000318452 0.000416779 5 6 0.000052117 0.000071315 -0.000018107 6 6 -0.000128916 -0.000179294 -0.000340880 7 1 0.000166834 0.000045107 0.000159619 8 1 0.000004356 -0.000028983 -0.000026058 9 1 0.000090204 0.000006862 0.000051375 10 6 0.001298576 0.000610400 0.000945515 11 6 0.000983378 0.000622098 0.001118024 12 1 -0.000014615 0.000008374 -0.000010717 13 1 -0.000048760 -0.000026553 -0.000061088 14 1 0.000076565 0.000059150 0.000056885 15 16 -0.001935903 -0.000885270 -0.002113458 16 8 -0.000378246 -0.000615562 -0.000416190 17 8 -0.002598695 -0.000379763 -0.000666490 18 1 0.000091541 0.000068681 0.000131303 19 1 0.000087457 0.000049303 0.000033755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598695 RMS 0.000664378 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 = 0.006072458 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92239 # 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 2.833454 0.147751 -0.761765 2 6 0 2.033848 1.189748 -0.460612 3 6 0 0.860892 1.046992 0.414488 4 6 0 0.564367 -0.307031 0.942869 5 6 0 1.477100 -1.393704 0.555879 6 6 0 2.548922 -1.179311 -0.232970 7 1 0 0.254282 3.090911 0.241189 8 1 0 3.703566 0.255218 -1.406642 9 1 0 2.225175 2.187861 -0.856262 10 6 0 0.080343 2.113985 0.671460 11 6 0 -0.510657 -0.569114 1.717064 12 1 0 1.246085 -2.385440 0.944809 13 1 0 3.230510 -1.983985 -0.507362 14 1 0 -1.153048 0.193578 2.134789 15 16 0 -2.095092 -0.295267 -0.360420 16 8 0 -1.803161 -1.422115 -1.161360 17 8 0 -1.929756 1.106177 -0.501977 18 1 0 -0.741769 -1.559913 2.081727 19 1 0 -0.794264 2.088927 1.308270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466416 1.470376 0.000000 4 C 2.874257 2.523783 1.483406 0.000000 5 C 2.439665 2.831510 2.521250 1.470952 0.000000 6 C 1.456597 2.435070 2.867940 2.466156 1.347980 7 H 4.039831 2.696999 2.139068 3.483464 4.658980 8 H 1.088352 2.134544 3.467596 3.961173 3.395229 9 H 2.130958 1.090584 2.185785 3.495660 3.921908 10 C 3.674211 2.439669 1.346761 2.483800 3.777323 11 C 4.223928 3.782906 2.487901 1.350461 2.445298 12 H 3.442265 3.921447 3.494453 2.187355 1.090034 13 H 2.183271 3.392163 3.956226 3.467515 2.133860 14 H 4.927913 4.229039 2.782751 2.149605 3.453998 15 S 4.964666 4.389016 3.337662 2.961659 3.847951 16 O 4.911451 4.694201 3.959415 3.358032 3.702679 17 O 4.865618 3.964701 2.937879 3.210201 4.356046 18 H 4.876861 4.661349 3.484847 2.138388 2.698003 19 H 4.605816 3.454806 2.150352 2.778492 4.225389 6 7 8 9 10 6 C 0.000000 7 H 4.870832 0.000000 8 H 2.183708 4.759629 0.000000 9 H 3.439644 2.429881 2.494728 0.000000 10 C 4.213986 1.081561 4.571790 2.634331 0.000000 11 C 3.679130 4.019841 5.310060 4.659152 2.939658 12 H 2.130562 5.609739 4.305997 5.011741 4.656017 13 H 1.089657 5.930669 2.458966 4.305430 5.301560 14 H 4.603878 3.736421 6.011010 4.933147 2.711189 15 S 4.729128 4.165057 5.917943 5.007644 3.406140 16 O 4.456623 5.154379 5.761740 5.417795 4.405771 17 O 5.035314 3.043269 5.768610 4.308018 2.536361 18 H 4.041204 5.099986 5.935016 5.610734 4.020229 19 H 4.922773 1.800578 5.564505 3.716450 1.082170 11 12 13 14 15 11 C 0.000000 12 H 2.642264 0.000000 13 H 4.576709 2.491568 0.000000 14 H 1.081138 3.717960 5.562224 0.000000 15 S 2.627044 4.151615 5.588864 2.711546 0.000000 16 O 3.268562 3.829078 5.106982 3.727963 1.412981 17 O 3.121632 4.936653 6.014772 2.896317 1.418246 18 H 1.080774 2.434263 4.760485 1.801859 3.065108 19 H 2.704206 4.931033 6.006991 2.098621 3.187643 16 17 18 19 16 O 0.000000 17 O 2.615927 0.000000 18 H 3.415136 3.898060 0.000000 19 H 4.409577 2.352050 3.730285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567849 0.7627682 0.6571945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2299783008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101483899542E-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=1.99D-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=7.17D-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 0.000213762 -0.000139415 -0.000085535 2 6 0.000721670 0.000086671 0.000368547 3 6 0.000745629 0.000296011 0.000447988 4 6 0.000493162 0.000306310 0.000381280 5 6 0.000040426 0.000073785 -0.000022977 6 6 -0.000129881 -0.000166946 -0.000324356 7 1 0.000146080 0.000039569 0.000132729 8 1 0.000006696 -0.000026623 -0.000020904 9 1 0.000088819 0.000005848 0.000052608 10 6 0.001169609 0.000544496 0.000810046 11 6 0.000867801 0.000589473 0.000961112 12 1 -0.000015397 0.000008932 -0.000010877 13 1 -0.000048718 -0.000024072 -0.000058016 14 1 0.000071249 0.000057612 0.000053592 15 16 -0.001792683 -0.000853064 -0.001842142 16 8 -0.000346356 -0.000534525 -0.000416535 17 8 -0.002391006 -0.000374070 -0.000571021 18 1 0.000077731 0.000063544 0.000111117 19 1 0.000081408 0.000046465 0.000033345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391006 RMS 0.000603579 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 = 0.005742568 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18807 # 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 2.835878 0.146295 -0.762600 2 6 0 2.041493 1.190767 -0.456709 3 6 0 0.868495 1.050371 0.419147 4 6 0 0.569233 -0.303867 0.946927 5 6 0 1.477553 -1.393003 0.555533 6 6 0 2.547499 -1.181131 -0.236314 7 1 0 0.272088 3.097929 0.255705 8 1 0 3.704962 0.251832 -1.409219 9 1 0 2.236389 2.189251 -0.849652 10 6 0 0.092559 2.119339 0.679640 11 6 0 -0.501662 -0.562937 1.726761 12 1 0 1.244105 -2.384598 0.943403 13 1 0 3.225028 -1.987769 -0.514867 14 1 0 -1.145125 0.201067 2.140123 15 16 0 -2.102066 -0.298681 -0.367341 16 8 0 -1.805837 -1.426142 -1.164722 17 8 0 -1.948283 1.103256 -0.506228 18 1 0 -0.733071 -1.552408 2.094526 19 1 0 -0.785454 2.093723 1.311631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470632 0.000000 4 C 2.874510 2.524217 1.483937 0.000000 5 C 2.439663 2.831700 2.521830 1.471208 0.000000 6 C 1.456777 2.435265 2.868499 2.466412 1.347848 7 H 4.040062 2.697330 2.138903 3.484005 4.659561 8 H 1.088376 2.134480 3.467871 3.961442 3.395156 9 H 2.130876 1.090578 2.185871 3.496104 3.922106 10 C 3.674065 2.439647 1.346338 2.484066 3.777586 11 C 4.223635 3.782942 2.487960 1.349842 2.445010 12 H 3.442326 3.921655 3.494988 2.187443 1.090047 13 H 2.183356 3.392231 3.956757 3.467797 2.133816 14 H 4.927188 4.228188 2.781680 2.148883 3.454045 15 S 4.973682 4.404034 3.355999 2.977106 3.855244 16 O 4.917294 4.706532 3.974142 3.370389 3.706889 17 O 4.885662 3.991043 2.965359 3.229480 4.369782 18 H 4.877106 4.661761 3.485164 2.138185 2.698290 19 H 4.605317 3.454560 2.149571 2.777880 4.224942 6 7 8 9 10 6 C 0.000000 7 H 4.871338 0.000000 8 H 2.183760 4.759922 0.000000 9 H 3.439833 2.430224 2.494677 0.000000 10 C 4.214120 1.081475 4.571692 2.634318 0.000000 11 C 3.678751 4.020527 5.309793 4.659331 2.940096 12 H 2.130470 5.610334 4.305974 5.011963 4.656295 13 H 1.089634 5.931101 2.458865 4.305461 5.301656 14 H 4.603629 3.735148 6.010304 4.932167 2.710100 15 S 4.734378 4.190674 5.925381 5.024403 3.429193 16 O 4.457972 5.177123 5.765786 5.432305 4.424479 17 O 5.050083 3.080472 5.787875 4.336913 2.569775 18 H 4.041386 5.100710 5.935289 5.611229 4.020609 19 H 4.922334 1.800501 5.564119 3.716424 1.082116 11 12 13 14 15 11 C 0.000000 12 H 2.641931 0.000000 13 H 4.576381 2.491603 0.000000 14 H 1.081025 3.718363 5.562213 0.000000 15 S 2.648847 4.155232 5.590413 2.729993 0.000000 16 O 3.287350 3.829488 5.103660 3.742506 1.412351 17 O 3.139292 4.945492 6.026414 2.908983 1.417168 18 H 1.080673 2.434512 4.760780 1.801817 3.083304 19 H 2.703833 4.930523 6.006550 2.097119 3.205622 16 17 18 19 16 O 0.000000 17 O 2.617586 0.000000 18 H 3.433580 3.910654 0.000000 19 H 4.423003 2.374407 3.729603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500566 0.7583885 0.6540864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8314881962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104369547369E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217007 -0.000125881 -0.000057520 2 6 0.000698854 0.000080825 0.000360630 3 6 0.000703776 0.000275364 0.000410230 4 6 0.000459147 0.000291440 0.000342223 5 6 0.000027140 0.000074146 -0.000030846 6 6 -0.000126559 -0.000153314 -0.000302930 7 1 0.000128616 0.000034978 0.000110042 8 1 0.000009062 -0.000024311 -0.000015784 9 1 0.000086469 0.000004485 0.000052666 10 6 0.001054670 0.000488917 0.000689299 11 6 0.000762977 0.000552891 0.000821614 12 1 -0.000016336 0.000009274 -0.000011564 13 1 -0.000047694 -0.000021318 -0.000054003 14 1 0.000065878 0.000055256 0.000049912 15 16 -0.001653974 -0.000817767 -0.001589917 16 8 -0.000315391 -0.000459140 -0.000413085 17 8 -0.002194709 -0.000368062 -0.000485730 18 1 0.000065534 0.000058272 0.000093267 19 1 0.000075534 0.000043947 0.000031497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194709 RMS 0.000546997 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 = 0.005573580 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.45375 # 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 2.838609 0.144823 -0.763197 2 6 0 2.049603 1.191838 -0.452506 3 6 0 0.876398 1.053820 0.423827 4 6 0 0.574210 -0.300537 0.950910 5 6 0 1.477871 -1.392230 0.555056 6 6 0 2.546001 -1.182967 -0.239737 7 1 0 0.289462 3.104647 0.269037 8 1 0 3.706818 0.248415 -1.411341 9 1 0 2.248388 2.190719 -0.842461 10 6 0 0.104716 2.124679 0.687308 11 6 0 -0.492960 -0.556562 1.735905 12 1 0 1.241782 -2.383683 0.941725 13 1 0 3.219256 -1.991666 -0.522567 14 1 0 -1.136963 0.208835 2.145582 15 16 0 -2.109158 -0.302311 -0.373908 16 8 0 -1.808524 -1.429945 -1.168381 17 8 0 -1.967040 1.100137 -0.510205 18 1 0 -0.724980 -1.544782 2.106363 19 1 0 -0.776301 2.098811 1.315019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466895 1.470856 0.000000 4 C 2.874718 2.524587 1.484391 0.000000 5 C 2.439658 2.831866 2.522331 1.471427 0.000000 6 C 1.456933 2.435443 2.868990 2.466634 1.347735 7 H 4.040324 2.697695 2.138773 3.484438 4.660046 8 H 1.088398 2.134426 3.468111 3.961667 3.395091 9 H 2.130806 1.090571 2.185951 3.496485 3.922279 10 C 3.673958 2.439662 1.345977 2.484267 3.777790 11 C 4.223363 3.782944 2.487975 1.349303 2.444774 12 H 3.442377 3.921837 3.495447 2.187518 1.090060 13 H 2.183432 3.392299 3.957224 3.468042 2.133780 14 H 4.926485 4.227358 2.780659 2.148212 3.454061 15 S 4.983159 4.419723 3.374762 2.992593 3.862340 16 O 4.923404 4.719254 3.989112 3.382954 3.711071 17 O 4.906209 4.018103 2.993276 3.248799 4.383387 18 H 4.877326 4.662104 3.485409 2.138017 2.698588 19 H 4.604848 3.454342 2.148871 2.777287 4.224477 6 7 8 9 10 6 C 0.000000 7 H 4.871802 0.000000 8 H 2.183806 4.760258 0.000000 9 H 3.440001 2.430655 2.494631 0.000000 10 C 4.214239 1.081397 4.571633 2.634366 0.000000 11 C 3.678427 4.020987 5.309546 4.659454 2.940378 12 H 2.130390 5.610811 4.305957 5.012159 4.656498 13 H 1.089614 5.931503 2.458780 4.305491 5.301740 14 H 4.603377 3.733877 6.009615 4.931213 2.709020 15 S 4.739628 4.215937 5.933393 5.042118 3.452202 16 O 4.459290 5.199062 5.770175 5.447381 4.442907 17 O 5.064904 3.117224 5.807765 4.366875 2.603055 18 H 4.041586 5.101182 5.935540 5.611635 4.020828 19 H 4.921893 1.800455 5.563754 3.716439 1.082073 11 12 13 14 15 11 C 0.000000 12 H 2.641670 0.000000 13 H 4.576108 2.491633 0.000000 14 H 1.080929 3.718715 5.562181 0.000000 15 S 2.669841 4.158341 5.591781 2.748502 0.000000 16 O 3.305811 3.829691 5.100115 3.757518 1.411781 17 O 3.156354 4.953952 6.037968 2.921755 1.416204 18 H 1.080580 2.434808 4.761090 1.801788 3.100230 19 H 2.703410 4.929986 6.006096 2.095691 3.224030 16 17 18 19 16 O 0.000000 17 O 2.619090 0.000000 18 H 3.451261 3.922338 0.000000 19 H 4.436764 2.397217 3.728891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436860 0.7539960 0.6509124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4370869529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106983997147E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220293 -0.000112859 -0.000029996 2 6 0.000671724 0.000074328 0.000347898 3 6 0.000659245 0.000255411 0.000370944 4 6 0.000422238 0.000274821 0.000301452 5 6 0.000012893 0.000072905 -0.000040817 6 6 -0.000119594 -0.000139008 -0.000278299 7 1 0.000113953 0.000031076 0.000091233 8 1 0.000011403 -0.000022118 -0.000010835 9 1 0.000083346 0.000002907 0.000051757 10 6 0.000952820 0.000441550 0.000583662 11 6 0.000669332 0.000515077 0.000699145 12 1 -0.000017378 0.000009488 -0.000012671 13 1 -0.000045849 -0.000018475 -0.000049403 14 1 0.000060673 0.000052412 0.000046041 15 16 -0.001521724 -0.000780088 -0.001361576 16 8 -0.000286291 -0.000391030 -0.000405657 17 8 -0.002012019 -0.000361220 -0.000409501 18 1 0.000054971 0.000053193 0.000077791 19 1 0.000069963 0.000041631 0.000028832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012019 RMS 0.000495166 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 = 0.005555203 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.71944 # 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 2.841681 0.143345 -0.763508 2 6 0 2.058155 1.192947 -0.448041 3 6 0 0.884558 1.057332 0.428473 4 6 0 0.579243 -0.297063 0.954750 5 6 0 1.478020 -1.391398 0.554399 6 6 0 2.544465 -1.184804 -0.243184 7 1 0 0.306526 3.111137 0.281286 8 1 0 3.709200 0.244984 -1.412918 9 1 0 2.261118 2.192233 -0.834771 10 6 0 0.116846 2.130033 0.694470 11 6 0 -0.484555 -0.550017 1.744492 12 1 0 1.239054 -2.382714 0.939683 13 1 0 3.213276 -1.995634 -0.530344 14 1 0 -1.128601 0.216849 2.151122 15 16 0 -2.116357 -0.306151 -0.380096 16 8 0 -1.811215 -1.433512 -1.172328 17 8 0 -1.986017 1.096812 -0.513891 18 1 0 -0.717485 -1.537064 2.117251 19 1 0 -0.766849 2.104200 1.318348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467088 1.471053 0.000000 4 C 2.874891 2.524903 1.484780 0.000000 5 C 2.439649 2.832010 2.522764 1.471615 0.000000 6 C 1.457070 2.435603 2.869423 2.466826 1.347636 7 H 4.040594 2.698069 2.138668 3.484790 4.660452 8 H 1.088418 2.134379 3.468319 3.961856 3.395033 9 H 2.130745 1.090563 2.186025 3.496811 3.922429 10 C 3.673875 2.439701 1.345668 2.484422 3.777948 11 C 4.223110 3.782922 2.487961 1.348830 2.444575 12 H 3.442418 3.921996 3.495843 2.187583 1.090071 13 H 2.183502 3.392364 3.957634 3.468253 2.133748 14 H 4.925811 4.226562 2.779702 2.147590 3.454050 15 S 4.993114 4.436041 3.393871 3.008015 3.869185 16 O 4.929812 4.732324 4.004255 3.395624 3.715161 17 O 4.927279 4.045850 3.021557 3.268081 4.396816 18 H 4.877521 4.662388 3.485600 2.137876 2.698883 19 H 4.604407 3.454151 2.148245 2.776731 4.224011 6 7 8 9 10 6 C 0.000000 7 H 4.872223 0.000000 8 H 2.183845 4.760605 0.000000 9 H 3.440151 2.431132 2.494589 0.000000 10 C 4.214341 1.081326 4.571598 2.634455 0.000000 11 C 3.678148 4.021297 5.309317 4.659534 2.940561 12 H 2.130319 5.611194 4.305944 5.012329 4.656647 13 H 1.089594 5.931868 2.458708 4.305521 5.301809 14 H 4.603124 3.732664 6.008952 4.930304 2.707997 15 S 4.744895 4.240949 5.942019 5.060725 3.475180 16 O 4.460617 5.220311 5.774964 5.462954 4.461076 17 O 5.079795 3.153659 5.828324 4.397848 2.636231 18 H 4.041789 5.101485 5.935768 5.611967 4.020947 19 H 4.921456 1.800431 5.563409 3.716485 1.082039 11 12 13 14 15 11 C 0.000000 12 H 2.641462 0.000000 13 H 4.575876 2.491659 0.000000 14 H 1.080846 3.719020 5.562126 0.000000 15 S 2.690005 4.160855 5.593024 2.766994 0.000000 16 O 3.323918 3.829584 5.096433 3.772926 1.411270 17 O 3.172811 4.961962 6.049475 2.934586 1.415343 18 H 1.080494 2.435126 4.761400 1.801770 3.115884 19 H 2.702991 4.929446 6.005639 2.094390 3.242789 16 17 18 19 16 O 0.000000 17 O 2.620426 0.000000 18 H 3.468183 3.933114 0.000000 19 H 4.450795 2.420393 3.728202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376891 0.7495991 0.6476750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0473189557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109352155421E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223495 -0.000100794 -0.000003794 2 6 0.000641574 0.000067591 0.000331778 3 6 0.000613756 0.000236313 0.000331588 4 6 0.000384255 0.000257308 0.000260675 5 6 -0.000001535 0.000070527 -0.000051835 6 6 -0.000109864 -0.000124568 -0.000252106 7 1 0.000101587 0.000027679 0.000075805 8 1 0.000013651 -0.000020095 -0.000006166 9 1 0.000079653 0.000001242 0.000050130 10 6 0.000862600 0.000400540 0.000492391 11 6 0.000586529 0.000477800 0.000592538 12 1 -0.000018442 0.000009651 -0.000014058 13 1 -0.000043363 -0.000015687 -0.000044531 14 1 0.000055767 0.000049307 0.000042113 15 16 -0.001397077 -0.000740521 -0.001159142 16 8 -0.000259598 -0.000330882 -0.000394426 17 8 -0.001843655 -0.000353317 -0.000341277 18 1 0.000045933 0.000048490 0.000064544 19 1 0.000064732 0.000039417 0.000025773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843655 RMS 0.000448191 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 = 0.005666958 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.98512 # 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 2.845125 0.141872 -0.763492 2 6 0 2.067122 1.194083 -0.443349 3 6 0 0.892930 1.060900 0.433033 4 6 0 0.584279 -0.293466 0.958387 5 6 0 1.477974 -1.390516 0.553517 6 6 0 2.542926 -1.186627 -0.246607 7 1 0 0.323374 3.117452 0.292552 8 1 0 3.712169 0.241553 -1.413871 9 1 0 2.274522 2.193767 -0.826659 10 6 0 0.128966 2.135418 0.701134 11 6 0 -0.476447 -0.543326 1.752525 12 1 0 1.235868 -2.381706 0.937191 13 1 0 3.207174 -1.999639 -0.538090 14 1 0 -1.120077 0.225087 2.156702 15 16 0 -2.123645 -0.310191 -0.385896 16 8 0 -1.813908 -1.436840 -1.176541 17 8 0 -2.005205 1.093281 -0.517262 18 1 0 -0.710571 -1.529274 2.127215 19 1 0 -0.757136 2.109888 1.321550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467256 1.471228 0.000000 4 C 2.875032 2.525171 1.485116 0.000000 5 C 2.439636 2.832135 2.523140 1.471778 0.000000 6 C 1.457190 2.435749 2.869804 2.466992 1.347550 7 H 4.040858 2.698437 2.138583 3.485078 4.660792 8 H 1.088438 2.134340 3.468501 3.962014 3.394980 9 H 2.130692 1.090555 2.186095 3.497090 3.922557 10 C 3.673808 2.439755 1.345402 2.484545 3.778071 11 C 4.222875 3.782882 2.487929 1.348416 2.444405 12 H 3.442452 3.922134 3.496186 2.187639 1.090082 13 H 2.183565 3.392426 3.957993 3.468436 2.133722 14 H 4.925168 4.225809 2.778815 2.147017 3.454019 15 S 5.003560 4.452940 3.413248 3.023281 3.875727 16 O 4.936550 4.745705 4.019503 3.408302 3.719104 17 O 4.948889 4.074245 3.050130 3.287253 4.410028 18 H 4.877692 4.662622 3.485752 2.137759 2.699168 19 H 4.603995 3.453984 2.147686 2.776218 4.223555 6 7 8 9 10 6 C 0.000000 7 H 4.872597 0.000000 8 H 2.183880 4.760947 0.000000 9 H 3.440285 2.431627 2.494551 0.000000 10 C 4.214427 1.081260 4.571577 2.634571 0.000000 11 C 3.677904 4.021509 5.309106 4.659582 2.940684 12 H 2.130256 5.611501 4.305932 5.012476 4.656755 13 H 1.089576 5.932191 2.458649 4.305550 5.301862 14 H 4.602871 3.731539 6.008317 4.929447 2.707057 15 S 4.750203 4.265786 5.951293 5.080153 3.498128 16 O 4.461994 5.240972 5.780213 5.478958 4.479001 17 O 5.094775 3.189882 5.849591 4.429770 2.669312 18 H 4.041989 5.101675 5.935970 5.612235 4.021007 19 H 4.921030 1.800424 5.563084 3.716557 1.082011 11 12 13 14 15 11 C 0.000000 12 H 2.641294 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080776 3.719281 5.562051 0.000000 15 S 2.709328 4.162699 5.594196 2.785404 0.000000 16 O 3.341646 3.829069 5.092703 3.788656 1.410814 17 O 3.188655 4.969459 6.060980 2.947422 1.414574 18 H 1.080416 2.435451 4.761703 1.801762 3.130282 19 H 2.702604 4.928916 6.005183 2.093246 3.261825 16 17 18 19 16 O 0.000000 17 O 2.621594 0.000000 18 H 3.484351 3.942985 0.000000 19 H 4.465031 2.443848 3.727568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320802 0.7452061 0.6443774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6627307644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111498218638E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226304 -0.000089972 0.000020359 2 6 0.000609585 0.000060955 0.000313661 3 6 0.000568662 0.000218195 0.000293414 4 6 0.000346697 0.000239536 0.000221344 5 6 -0.000015363 0.000067441 -0.000062895 6 6 -0.000098322 -0.000110446 -0.000225754 7 1 0.000091052 0.000024659 0.000063203 8 1 0.000015718 -0.000018273 -0.000001869 9 1 0.000075583 -0.000000404 0.000048028 10 6 0.000782372 0.000364427 0.000414043 11 6 0.000513774 0.000442039 0.000500239 12 1 -0.000019414 0.000009840 -0.000015562 13 1 -0.000040440 -0.000013053 -0.000039662 14 1 0.000051221 0.000046081 0.000038215 15 16 -0.001280658 -0.000699601 -0.000982618 16 8 -0.000235553 -0.000278562 -0.000379801 17 8 -0.001689312 -0.000344336 -0.000280202 18 1 0.000038262 0.000044235 0.000053294 19 1 0.000059832 0.000037237 0.000022561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689312 RMS 0.000405907 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 = 0.005887379 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.25080 # 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 2.848965 0.140413 -0.763113 2 6 0 2.076480 1.195233 -0.438463 3 6 0 0.901473 1.064513 0.437463 4 6 0 0.589273 -0.289763 0.961768 5 6 0 1.477711 -1.389591 0.552374 6 6 0 2.541420 -1.188423 -0.249961 7 1 0 0.340076 3.123632 0.302928 8 1 0 3.715776 0.238134 -1.414132 9 1 0 2.288543 2.195295 -0.818194 10 6 0 0.141087 2.140843 0.707309 11 6 0 -0.468636 -0.536508 1.760006 12 1 0 1.232181 -2.380671 0.934181 13 1 0 3.201024 -2.003649 -0.545712 14 1 0 -1.111422 0.233526 2.162280 15 16 0 -2.131009 -0.314417 -0.391304 16 8 0 -1.816604 -1.439933 -1.180995 17 8 0 -2.024589 1.089547 -0.520291 18 1 0 -0.704217 -1.521424 2.136286 19 1 0 -0.747208 2.115857 1.324565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525400 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435882 2.870140 2.467135 1.347474 7 H 4.041109 2.698792 2.138512 3.485317 4.661074 8 H 1.088456 2.134306 3.468661 3.962145 3.394932 9 H 2.130645 1.090546 2.186162 3.497327 3.922666 10 C 3.673753 2.439818 1.345172 2.484646 3.778164 11 C 4.222656 3.782831 2.487889 1.348050 2.444257 12 H 3.442478 3.922255 3.496483 2.187690 1.090093 13 H 2.183623 3.392485 3.958307 3.468594 2.133698 14 H 4.924556 4.225098 2.777999 2.146491 3.453971 15 S 5.014504 4.470372 3.432820 3.038313 3.881930 16 O 4.943647 4.759365 4.034799 3.420902 3.722850 17 O 4.971051 4.103246 3.078922 3.306248 4.422990 18 H 4.877839 4.662814 3.485873 2.137662 2.699439 19 H 4.603611 3.453842 2.147189 2.775754 4.223115 6 7 8 9 10 6 C 0.000000 7 H 4.872927 0.000000 8 H 2.183911 4.761275 0.000000 9 H 3.440404 2.432128 2.494517 0.000000 10 C 4.214495 1.081200 4.571565 2.634708 0.000000 11 C 3.677690 4.021656 5.308910 4.659603 2.940772 12 H 2.130201 5.611745 4.305921 5.012603 4.656827 13 H 1.089560 5.932472 2.458600 4.305578 5.301895 14 H 4.602619 3.730515 6.007710 4.928643 2.706210 15 S 4.755571 4.290501 5.961239 5.100326 3.521032 16 O 4.463458 5.261123 5.785973 5.495338 4.496688 17 O 5.109860 3.225962 5.871596 4.462570 2.702291 18 H 4.042181 5.101793 5.936148 5.612447 4.021034 19 H 4.920617 1.800427 5.562780 3.716653 1.081988 11 12 13 14 15 11 C 0.000000 12 H 2.641155 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080718 3.719506 5.561957 0.000000 15 S 2.727809 4.163816 5.595348 2.803675 0.000000 16 O 3.358970 3.828061 5.089003 3.804633 1.410407 17 O 3.203872 4.976390 6.072524 2.960208 1.413888 18 H 1.080344 2.435775 4.761992 1.801761 3.143455 19 H 2.702268 4.928401 6.004731 2.092268 3.281058 16 17 18 19 16 O 0.000000 17 O 2.622605 0.000000 18 H 3.499771 3.951955 0.000000 19 H 4.479406 2.467490 3.727003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268722 0.7408239 0.6410234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2838549232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113444816643E-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=1.96D-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 0.000228323 -0.000080498 0.000041895 2 6 0.000576781 0.000054662 0.000294773 3 6 0.000524963 0.000201095 0.000257368 4 6 0.000310717 0.000221995 0.000184572 5 6 -0.000027889 0.000063994 -0.000073169 6 6 -0.000085892 -0.000096978 -0.000200327 7 1 0.000081959 0.000021931 0.000052894 8 1 0.000017515 -0.000016664 0.000001995 9 1 0.000071309 -0.000001960 0.000045676 10 6 0.000710524 0.000332126 0.000346857 11 6 0.000450062 0.000408227 0.000420595 12 1 -0.000020197 0.000010111 -0.000017047 13 1 -0.000037268 -0.000010634 -0.000035000 14 1 0.000047049 0.000042818 0.000034410 15 16 -0.001172750 -0.000657828 -0.000830584 16 8 -0.000214163 -0.000233488 -0.000362412 17 8 -0.001548050 -0.000334398 -0.000225606 18 1 0.000031780 0.000040430 0.000043783 19 1 0.000055227 0.000035059 0.000019327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548050 RMS 0.000367981 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 = 0.006208391 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.51649 # 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 2.853220 0.138972 -0.762346 2 6 0 2.086202 1.196390 -0.433406 3 6 0 0.910153 1.068162 0.441726 4 6 0 0.594192 -0.285973 0.964853 5 6 0 1.477219 -1.388629 0.550943 6 6 0 2.539978 -1.190182 -0.253215 7 1 0 0.356678 3.129701 0.312492 8 1 0 3.720055 0.234736 -1.413652 9 1 0 2.303129 2.196801 -0.809426 10 6 0 0.153205 2.146305 0.713000 11 6 0 -0.461121 -0.529581 1.766937 12 1 0 1.227971 -2.379616 0.930605 13 1 0 3.194894 -2.007639 -0.553142 14 1 0 -1.102667 0.242146 2.167812 15 16 0 -2.138434 -0.318812 -0.396330 16 8 0 -1.819305 -1.442797 -1.185660 17 8 0 -2.044151 1.085619 -0.522950 18 1 0 -0.698406 -1.513526 2.144496 19 1 0 -0.737112 2.122080 1.327333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439604 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467258 1.347407 7 H 4.041344 2.699131 2.138452 3.485515 4.661306 8 H 1.088473 2.134277 3.468801 3.962252 3.394887 9 H 2.130604 1.090537 2.186227 3.497527 3.922759 10 C 3.673705 2.439890 1.344972 2.484728 3.778231 11 C 4.222450 3.782768 2.487842 1.347727 2.444129 12 H 3.442500 3.922360 3.496740 2.187736 1.090103 13 H 2.183677 3.392541 3.958580 3.468730 2.133678 14 H 4.923973 4.224429 2.777250 2.146008 3.453911 15 S 5.025947 4.488291 3.452523 3.053054 3.887773 16 O 4.951129 4.773277 4.050092 3.433354 3.726365 17 O 4.993766 4.132808 3.107864 3.325008 4.435674 18 H 4.877963 4.662967 3.485972 2.137581 2.699695 19 H 4.603255 3.453723 2.146747 2.775335 4.222691 6 7 8 9 10 6 C 0.000000 7 H 4.873214 0.000000 8 H 2.183939 4.761586 0.000000 9 H 3.440512 2.432627 2.494487 0.000000 10 C 4.214546 1.081146 4.571560 2.634863 0.000000 11 C 3.677499 4.021760 5.308725 4.659601 2.940841 12 H 2.130151 5.611933 4.305910 5.012710 4.656869 13 H 1.089544 5.932711 2.458560 4.305606 5.301908 14 H 4.602368 3.729594 6.007128 4.927886 2.705460 15 S 4.761019 4.315119 5.971872 5.121175 3.543871 16 O 4.465043 5.280824 5.792289 5.512049 4.514129 17 O 5.125063 3.261934 5.894356 4.496180 2.735142 18 H 4.042363 5.101862 5.936298 5.612610 4.021042 19 H 4.920216 1.800438 5.562500 3.716771 1.081969 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080669 3.719703 5.561848 0.000000 15 S 2.745455 4.164174 5.596527 2.821756 0.000000 16 O 3.375864 3.826500 5.085402 3.820782 1.410046 17 O 3.218453 4.982716 6.084139 2.972884 1.413276 18 H 1.080279 2.436097 4.762266 1.801764 3.155442 19 H 2.701987 4.927901 6.004285 2.091456 3.300404 16 17 18 19 16 O 0.000000 17 O 2.623477 0.000000 18 H 3.514450 3.960032 0.000000 19 H 4.493843 2.491214 3.726511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220748 0.7364589 0.6376174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9111924108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115212546946E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229203 -0.000072353 0.000060497 2 6 0.000543994 0.000048851 0.000276070 3 6 0.000483323 0.000185022 0.000224071 4 6 0.000277088 0.000205015 0.000151090 5 6 -0.000038576 0.000060450 -0.000082077 6 6 -0.000073358 -0.000084384 -0.000176575 7 1 0.000073985 0.000019436 0.000044400 8 1 0.000018967 -0.000015269 0.000005386 9 1 0.000066972 -0.000003393 0.000043260 10 6 0.000645624 0.000302847 0.000289056 11 6 0.000394353 0.000376462 0.000352028 12 1 -0.000020710 0.000010495 -0.000018399 13 1 -0.000034019 -0.000008451 -0.000030687 14 1 0.000043236 0.000039566 0.000030741 15 16 -0.001073371 -0.000615702 -0.000700780 16 8 -0.000195296 -0.000194832 -0.000342991 17 8 -0.001418603 -0.000323661 -0.000176956 18 1 0.000026319 0.000037035 0.000035755 19 1 0.000050869 0.000032866 0.000016109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418603 RMS 0.000333996 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 = 0.006621735 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.78217 # 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 2.857900 0.137555 -0.761175 2 6 0 2.096269 1.197546 -0.428193 3 6 0 0.918938 1.071837 0.445796 4 6 0 0.599011 -0.282111 0.967613 5 6 0 1.476497 -1.387633 0.549210 6 6 0 2.538623 -1.191897 -0.256347 7 1 0 0.373200 3.135675 0.321303 8 1 0 3.725030 0.231366 -1.412400 9 1 0 2.318237 2.198271 -0.800389 10 6 0 0.165307 2.151797 0.718206 11 6 0 -0.453896 -0.522563 1.773323 12 1 0 1.223231 -2.378544 0.926434 13 1 0 3.188837 -2.011586 -0.560332 14 1 0 -1.093843 0.250923 2.173256 15 16 0 -2.145910 -0.323357 -0.400984 16 8 0 -1.822015 -1.445440 -1.190506 17 8 0 -2.063867 1.081507 -0.525212 18 1 0 -0.693113 -1.505590 2.151876 19 1 0 -0.726909 2.128524 1.329787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875310 2.525755 1.485874 0.000000 5 C 2.439587 2.832417 2.523997 1.472149 0.000000 6 C 1.457474 2.436113 2.870693 2.467364 1.347348 7 H 4.041561 2.699455 2.138400 3.485681 4.661494 8 H 1.088490 2.134252 3.468925 3.962338 3.394846 9 H 2.130569 1.090528 2.186290 3.497694 3.922837 10 C 3.673663 2.439967 1.344798 2.484796 3.778273 11 C 4.222254 3.782695 2.487793 1.347441 2.444016 12 H 3.442517 3.922451 3.496961 2.187779 1.090112 13 H 2.183728 3.392594 3.958817 3.468847 2.133661 14 H 4.923414 4.223795 2.776564 2.145566 3.453844 15 S 5.037886 4.506657 3.472304 3.067466 3.893248 16 O 4.959013 4.787426 4.065341 3.445603 3.729630 17 O 5.017023 4.162884 3.136890 3.343486 4.448057 18 H 4.878062 4.663084 3.486052 2.137514 2.699937 19 H 4.602927 3.453628 2.146356 2.774958 4.222281 6 7 8 9 10 6 C 0.000000 7 H 4.873460 0.000000 8 H 2.183964 4.761881 0.000000 9 H 3.440609 2.433123 2.494462 0.000000 10 C 4.214579 1.081095 4.571561 2.635033 0.000000 11 C 3.677328 4.021835 5.308546 4.659576 2.940899 12 H 2.130108 5.612071 4.305900 5.012802 4.656882 13 H 1.089530 5.932908 2.458528 4.305632 5.301901 14 H 4.602120 3.728772 6.006568 4.927171 2.704802 15 S 4.766564 4.339645 5.983195 5.142639 3.566608 16 O 4.466778 5.300109 5.799192 5.529061 4.531307 17 O 5.140386 3.297801 5.917869 4.530532 2.767820 18 H 4.042532 5.101899 5.936420 5.612726 4.021042 19 H 4.919829 1.800454 5.562245 3.716911 1.081953 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080629 3.719878 5.561726 0.000000 15 S 2.762282 4.163765 5.597770 2.839604 0.000000 16 O 3.392305 3.824349 5.081957 3.837027 1.409724 17 O 3.232384 4.988410 6.095847 2.985389 1.412730 18 H 1.080218 2.436418 4.762525 1.801772 3.166289 19 H 2.701763 4.927413 6.003843 2.090805 3.319766 16 17 18 19 16 O 0.000000 17 O 2.624227 0.000000 18 H 3.528393 3.967221 0.000000 19 H 4.508254 2.514900 3.726092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176955 0.7321161 0.6341644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5451972515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819784921E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 0.000228709 -0.000065423 0.000076078 2 6 0.000511843 0.000043575 0.000258224 3 6 0.000444122 0.000169929 0.000193835 4 6 0.000246283 0.000188781 0.000121266 5 6 -0.000047115 0.000056983 -0.000089287 6 6 -0.000061307 -0.000072760 -0.000154939 7 1 0.000066885 0.000017138 0.000037337 8 1 0.000020027 -0.000014071 0.000008301 9 1 0.000062674 -0.000004701 0.000040916 10 6 0.000586442 0.000276016 0.000238974 11 6 0.000345657 0.000346681 0.000293098 12 1 -0.000020907 0.000011000 -0.000019552 13 1 -0.000030823 -0.000006499 -0.000026793 14 1 0.000039747 0.000036361 0.000027251 15 16 -0.000982338 -0.000573700 -0.000590569 16 8 -0.000178731 -0.000161686 -0.000322269 17 8 -0.001299613 -0.000312285 -0.000133778 18 1 0.000021727 0.000034000 0.000028987 19 1 0.000046716 0.000030659 0.000012921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299613 RMS 0.000303508 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 = 0.007141192 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.04785 # 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 2.863010 0.136163 -0.759591 2 6 0 2.106663 1.198696 -0.422830 3 6 0 0.927805 1.075529 0.449654 4 6 0 0.603713 -0.278190 0.970034 5 6 0 1.475549 -1.386606 0.547168 6 6 0 2.537377 -1.193562 -0.259344 7 1 0 0.389646 3.141559 0.329400 8 1 0 3.730710 0.228027 -1.410362 9 1 0 2.333837 2.199698 -0.791092 10 6 0 0.177369 2.157308 0.722917 11 6 0 -0.446956 -0.515471 1.779171 12 1 0 1.217971 -2.377452 0.921659 13 1 0 3.182893 -2.015477 -0.567258 14 1 0 -1.084978 0.259832 2.178575 15 16 0 -2.153430 -0.328032 -0.405283 16 8 0 -1.824742 -1.447869 -1.195502 17 8 0 -2.083707 1.077221 -0.527053 18 1 0 -0.688317 -1.497629 2.158460 19 1 0 -0.716668 2.135148 1.331851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875363 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436214 2.870918 2.467454 1.347296 7 H 4.041762 2.699763 2.138354 3.485818 4.661640 8 H 1.088506 2.134232 3.469034 3.962404 3.394807 9 H 2.130538 1.090518 2.186352 3.497831 3.922904 10 C 3.673625 2.440051 1.344646 2.484852 3.778291 11 C 4.222063 3.782612 2.487743 1.347186 2.443918 12 H 3.442530 3.922532 3.497151 2.187819 1.090122 13 H 2.183775 3.392645 3.959021 3.468948 2.133647 14 H 4.922877 4.223192 2.775936 2.145161 3.453773 15 S 5.050315 4.525439 3.492120 3.081528 3.898362 16 O 4.967313 4.801799 4.080513 3.457613 3.732636 17 O 5.040802 4.193427 3.165938 3.361642 4.460124 18 H 4.878137 4.663169 3.486117 2.137459 2.700167 19 H 4.602626 3.453556 2.146009 2.774621 4.221883 6 7 8 9 10 6 C 0.000000 7 H 4.873668 0.000000 8 H 2.183987 4.762159 0.000000 9 H 3.440697 2.433615 2.494441 0.000000 10 C 4.214594 1.081049 4.571568 2.635217 0.000000 11 C 3.677172 4.021891 5.308371 4.659528 2.940953 12 H 2.130069 5.612164 4.305891 5.012881 4.656866 13 H 1.089517 5.933064 2.458503 4.305659 5.301873 14 H 4.601876 3.728044 6.006024 4.926489 2.704233 15 S 4.772222 4.364064 5.995205 5.164671 3.589202 16 O 4.468685 5.318993 5.806706 5.546357 4.548195 17 O 5.155826 3.333539 5.942122 4.565563 2.800264 18 H 4.042689 5.101915 5.936512 5.612798 4.021040 19 H 4.919453 1.800473 5.562016 3.717073 1.081941 11 12 13 14 15 11 C 0.000000 12 H 2.640887 0.000000 13 H 4.575101 2.491750 0.000000 14 H 1.080597 3.720038 5.561596 0.000000 15 S 2.778313 4.162600 5.599111 2.857183 0.000000 16 O 3.408275 3.821596 5.078708 3.853295 1.409438 17 O 3.245657 4.993457 6.107657 2.997667 1.412241 18 H 1.080162 2.436739 4.762769 1.801782 3.176050 19 H 2.701596 4.926931 6.003406 2.090311 3.339038 16 17 18 19 16 O 0.000000 17 O 2.624875 0.000000 18 H 3.541609 3.973531 0.000000 19 H 4.522538 2.538411 3.725742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137395 0.7277994 0.6306694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1862674579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118282693094E-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 0.000226745 -0.000059547 0.000088741 2 6 0.000480738 0.000038830 0.000241630 3 6 0.000407520 0.000155760 0.000166706 4 6 0.000218474 0.000173386 0.000095169 5 6 -0.000053417 0.000053681 -0.000094723 6 6 -0.000050098 -0.000062133 -0.000135567 7 1 0.000060464 0.000015010 0.000031384 8 1 0.000020687 -0.000013051 0.000010772 9 1 0.000058481 -0.000005899 0.000038738 10 6 0.000531983 0.000251226 0.000195184 11 6 0.000303102 0.000318758 0.000242573 12 1 -0.000020776 0.000011619 -0.000020475 13 1 -0.000027773 -0.000004755 -0.000023343 14 1 0.000036557 0.000033224 0.000023952 15 16 -0.000899276 -0.000532267 -0.000497265 16 8 -0.000164239 -0.000133180 -0.000300906 17 8 -0.001189796 -0.000300377 -0.000095615 18 1 0.000017877 0.000031273 0.000023280 19 1 0.000042747 0.000028442 0.000009767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189796 RMS 0.000276087 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 = 0.007784423 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.31353 # 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 2.868550 0.134797 -0.757590 2 6 0 2.117375 1.199837 -0.417314 3 6 0 0.936730 1.079227 0.453289 4 6 0 0.608290 -0.274225 0.972107 5 6 0 1.474389 -1.385548 0.544819 6 6 0 2.536253 -1.195173 -0.262203 7 1 0 0.405999 3.147351 0.336802 8 1 0 3.737093 0.224720 -1.407531 9 1 0 2.349907 2.201079 -0.781528 10 6 0 0.189361 2.162820 0.727113 11 6 0 -0.440293 -0.508323 1.784491 12 1 0 1.212215 -2.376338 0.916282 13 1 0 3.177093 -2.019298 -0.573910 14 1 0 -1.076099 0.268847 2.183732 15 16 0 -2.160990 -0.332818 -0.409246 16 8 0 -1.827492 -1.450091 -1.200621 17 8 0 -2.103640 1.072775 -0.528449 18 1 0 -0.683990 -1.489656 2.164278 19 1 0 -0.706467 2.141907 1.333437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 4.041947 2.700057 2.138312 3.485931 4.661748 8 H 1.088521 2.134215 3.469131 3.962453 3.394770 9 H 2.130512 1.090508 2.186411 3.497941 3.922960 10 C 3.673591 2.440141 1.344512 2.484897 3.778286 11 C 4.221875 3.782516 2.487692 1.346959 2.443833 12 H 3.442541 3.922604 3.497311 2.187858 1.090131 13 H 2.183819 3.392692 3.959195 3.469034 2.133634 14 H 4.922357 4.222613 2.775361 2.144791 3.453700 15 S 5.063229 4.544613 3.511938 3.095235 3.903135 16 O 4.976039 4.816396 4.095582 3.469358 3.735391 17 O 5.065074 4.224389 3.194949 3.379443 4.471861 18 H 4.878186 4.663221 3.486169 2.137413 2.700386 19 H 4.602350 3.453506 2.145703 2.774317 4.221491 6 7 8 9 10 6 C 0.000000 7 H 4.873839 0.000000 8 H 2.184008 4.762422 0.000000 9 H 3.440778 2.434106 2.494426 0.000000 10 C 4.214590 1.081006 4.571580 2.635417 0.000000 11 C 3.677030 4.021936 5.308194 4.659457 2.941007 12 H 2.130036 5.612211 4.305882 5.012948 4.656820 13 H 1.089504 5.933180 2.458484 4.305685 5.301822 14 H 4.601634 3.727405 6.005492 4.925831 2.703750 15 S 4.778010 4.388348 6.007896 5.187237 3.611603 16 O 4.470782 5.337474 5.814845 5.563933 4.564755 17 O 5.171371 3.369097 5.967089 4.601217 2.832400 18 H 4.042833 5.101918 5.936572 5.612827 4.021040 19 H 4.919085 1.800494 5.561811 3.717257 1.081930 11 12 13 14 15 11 C 0.000000 12 H 2.640842 0.000000 13 H 4.574996 2.491765 0.000000 14 H 1.080572 3.720190 5.561460 0.000000 15 S 2.793579 4.160710 5.600577 2.874461 0.000000 16 O 3.423762 3.818250 5.075691 3.869520 1.409183 17 O 3.258264 4.997851 6.119569 3.009662 1.411803 18 H 1.080111 2.437066 4.762999 1.801793 3.184780 19 H 2.701485 4.926448 6.002969 2.089973 3.358101 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 3.554112 3.978973 0.000000 19 H 4.536584 2.561592 3.725460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102105 0.7235113 0.6271374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8347441557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119615374459E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223387 -0.000054552 0.000098776 2 6 0.000450910 0.000034584 0.000226471 3 6 0.000373495 0.000142435 0.000142532 4 6 0.000193634 0.000158841 0.000072647 5 6 -0.000057560 0.000050575 -0.000098485 6 6 -0.000039919 -0.000052455 -0.000118446 7 1 0.000054587 0.000013038 0.000026301 8 1 0.000020961 -0.000012184 0.000012843 9 1 0.000054429 -0.000007015 0.000036772 10 6 0.000481474 0.000228169 0.000156511 11 6 0.000265932 0.000292550 0.000199352 12 1 -0.000020335 0.000012329 -0.000021160 13 1 -0.000024921 -0.000003192 -0.000020323 14 1 0.000033634 0.000030177 0.000020878 15 16 -0.000823697 -0.000491795 -0.000418322 16 8 -0.000151590 -0.000108516 -0.000279454 17 8 -0.001088026 -0.000288029 -0.000062010 18 1 0.000014664 0.000028806 0.000018481 19 1 0.000038941 0.000026234 0.000006638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088026 RMS 0.000251341 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008567099 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.57922 # 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 2.874518 0.133460 -0.755170 2 6 0 2.128396 1.200969 -0.411632 3 6 0 0.945696 1.082924 0.456693 4 6 0 0.612739 -0.270225 0.973831 5 6 0 1.473033 -1.384458 0.542165 6 6 0 2.535265 -1.196727 -0.264922 7 1 0 0.422231 3.153042 0.343511 8 1 0 3.744177 0.221450 -1.403906 9 1 0 2.366435 2.202414 -0.771677 10 6 0 0.201244 2.168314 0.730766 11 6 0 -0.433896 -0.501139 1.789296 12 1 0 1.205992 -2.375195 0.910312 13 1 0 3.171459 -2.023041 -0.580294 14 1 0 -1.067226 0.277938 2.188700 15 16 0 -2.168593 -0.337695 -0.412888 16 8 0 -1.830276 -1.452108 -1.205842 17 8 0 -2.123627 1.068181 -0.529376 18 1 0 -0.680103 -1.481682 2.169364 19 1 0 -0.696392 2.148754 1.334441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875421 2.526091 1.486373 0.000000 5 C 2.439531 2.832607 2.524552 1.472398 0.000000 6 C 1.457680 2.436393 2.871284 2.467594 1.347208 7 H 4.042114 2.700339 2.138274 3.486023 4.661819 8 H 1.088535 2.134201 3.469217 3.962484 3.394735 9 H 2.130491 1.090498 2.186470 3.498027 3.923009 10 C 3.673559 2.440235 1.344395 2.484931 3.778255 11 C 4.221684 3.782406 2.487641 1.346755 2.443760 12 H 3.442551 3.922667 3.497444 2.187895 1.090139 13 H 2.183861 3.392737 3.959341 3.469108 2.133624 14 H 4.921848 4.222051 2.774834 2.144451 3.453629 15 S 5.076624 4.564166 3.531732 3.108594 3.907592 16 O 4.985200 4.831219 4.110527 3.480826 3.737908 17 O 5.089807 4.255726 3.223863 3.396861 4.483258 18 H 4.878208 4.663242 3.486211 2.137374 2.700597 19 H 4.602095 3.453476 2.145434 2.774045 4.221101 6 7 8 9 10 6 C 0.000000 7 H 4.873971 0.000000 8 H 2.184028 4.762671 0.000000 9 H 3.440852 2.434599 2.494415 0.000000 10 C 4.214565 1.080967 4.571595 2.635631 0.000000 11 C 3.676897 4.021975 5.308009 4.659359 2.941066 12 H 2.130007 5.612215 4.305874 5.013005 4.656741 13 H 1.089493 5.933254 2.458471 4.305712 5.301746 14 H 4.601396 3.726852 6.004965 4.925187 2.703351 15 S 4.783943 4.412454 6.021263 5.210314 3.633753 16 O 4.473087 5.355529 5.823621 5.581794 4.580937 17 O 5.187005 3.404405 5.992736 4.637441 2.864137 18 H 4.042962 5.101916 5.936596 5.612814 4.021046 19 H 4.918721 1.800515 5.561628 3.717462 1.081923 11 12 13 14 15 11 C 0.000000 12 H 2.640820 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080552 3.720338 5.561320 0.000000 15 S 2.808114 4.158136 5.602193 2.891414 0.000000 16 O 3.438760 3.814332 5.072931 3.885643 1.408953 17 O 3.270198 5.001591 6.131572 3.021325 1.411410 18 H 1.080063 2.437403 4.763215 1.801805 3.192544 19 H 2.701431 4.925959 6.002528 2.089791 3.376828 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 3.565921 3.983561 0.000000 19 H 4.550268 2.584270 3.725242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071120 0.7192535 0.6235734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4909212971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120830120383E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000218803 -0.000050279 0.000106549 2 6 0.000422452 0.000030791 0.000212785 3 6 0.000341938 0.000129892 0.000121023 4 6 0.000171603 0.000145131 0.000053408 5 6 -0.000059754 0.000047644 -0.000100782 6 6 -0.000030788 -0.000043649 -0.000103407 7 1 0.000049149 0.000011208 0.000021904 8 1 0.000020890 -0.000011450 0.000014578 9 1 0.000050525 -0.000008083 0.000035036 10 6 0.000434324 0.000206617 0.000122011 11 6 0.000233504 0.000267927 0.000162496 12 1 -0.000019620 0.000013104 -0.000021636 13 1 -0.000022287 -0.000001782 -0.000017702 14 1 0.000030955 0.000027243 0.000018045 15 16 -0.000755007 -0.000452616 -0.000351476 16 8 -0.000140592 -0.000087009 -0.000258323 17 8 -0.000993404 -0.000275296 -0.000032503 18 1 0.000011997 0.000026564 0.000014454 19 1 0.000035313 0.000024046 0.000003540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993404 RMS 0.000228931 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 = 0.009515640 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.84490 # 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 2.880912 0.132151 -0.752327 2 6 0 2.139724 1.202090 -0.405770 3 6 0 0.954685 1.086609 0.459859 4 6 0 0.617063 -0.266204 0.975209 5 6 0 1.471500 -1.383338 0.539212 6 6 0 2.534425 -1.198222 -0.267507 7 1 0 0.438300 3.158619 0.349511 8 1 0 3.751959 0.218218 -1.399482 9 1 0 2.383416 2.203705 -0.761504 10 6 0 0.212972 2.173768 0.733836 11 6 0 -0.427748 -0.493937 1.793599 12 1 0 1.199338 -2.374021 0.903760 13 1 0 3.166009 -2.026695 -0.586420 14 1 0 -1.058375 0.287078 2.193456 15 16 0 -2.176242 -0.342646 -0.416228 16 8 0 -1.833106 -1.453921 -1.211145 17 8 0 -2.143630 1.063453 -0.529810 18 1 0 -0.676623 -1.473724 2.173754 19 1 0 -0.686539 2.155637 1.334749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875428 2.526161 1.486499 0.000000 5 C 2.439514 2.832658 2.524685 1.472463 0.000000 6 C 1.457738 2.436473 2.871427 2.467646 1.347172 7 H 4.042266 2.700611 2.138237 3.486097 4.661852 8 H 1.088548 2.134190 3.469292 3.962499 3.394703 9 H 2.130474 1.090488 2.186527 3.498089 3.923051 10 C 3.673525 2.440335 1.344291 2.484958 3.778198 11 C 4.221488 3.782280 2.487591 1.346571 2.443699 12 H 3.442560 3.922724 3.497551 2.187931 1.090147 13 H 2.183901 3.392779 3.959459 3.469170 2.133616 14 H 4.921344 4.221499 2.774350 2.144140 3.453561 15 S 5.090501 4.584090 3.551479 3.121617 3.911768 16 O 4.994808 4.846277 4.125327 3.492011 3.740208 17 O 5.114965 4.287392 3.252621 3.413869 4.494304 18 H 4.878200 4.663231 3.486245 2.137342 2.700801 19 H 4.601857 3.453465 2.145197 2.773799 4.220706 6 7 8 9 10 6 C 0.000000 7 H 4.874066 0.000000 8 H 2.184046 4.762906 0.000000 9 H 3.440922 2.435096 2.494410 0.000000 10 C 4.214516 1.080930 4.571613 2.635861 0.000000 11 C 3.676771 4.022013 5.307813 4.659234 2.941134 12 H 2.129982 5.612173 4.305868 5.013055 4.656627 13 H 1.089482 5.933283 2.458463 4.305739 5.301641 14 H 4.601159 3.726381 6.004436 4.924548 2.703037 15 S 4.790042 4.436332 6.035306 5.233889 3.655588 16 O 4.475618 5.373124 5.833050 5.599952 4.596685 17 O 5.202709 3.439374 6.019030 4.674185 2.895371 18 H 4.043078 5.101913 5.936582 5.612758 4.021061 19 H 4.918354 1.800535 5.561463 3.717689 1.081917 11 12 13 14 15 11 C 0.000000 12 H 2.640822 0.000000 13 H 4.574815 2.491800 0.000000 14 H 1.080536 3.720488 5.561176 0.000000 15 S 2.821959 4.154924 5.603984 2.908028 0.000000 16 O 3.453272 3.809872 5.070454 3.901614 1.408747 17 O 3.281455 5.004677 6.143655 3.032609 1.411056 18 H 1.080018 2.437755 4.763418 1.801817 3.199406 19 H 2.701436 4.925453 6.002076 2.089774 3.395078 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 3.577063 3.987309 0.000000 19 H 4.563453 2.606255 3.725089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044483 0.7150266 0.6199822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550653860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121937706280E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213243 -0.000046613 0.000112464 2 6 0.000395366 0.000027416 0.000200511 3 6 0.000312676 0.000118097 0.000101858 4 6 0.000152124 0.000132189 0.000037079 5 6 -0.000060275 0.000044848 -0.000101893 6 6 -0.000022634 -0.000035615 -0.000090225 7 1 0.000044075 0.000009509 0.000018054 8 1 0.000020520 -0.000010830 0.000016048 9 1 0.000046769 -0.000009128 0.000033541 10 6 0.000390121 0.000186383 0.000090933 11 6 0.000205280 0.000244788 0.000131184 12 1 -0.000018673 0.000013928 -0.000021937 13 1 -0.000019869 -0.000000502 -0.000015431 14 1 0.000028503 0.000024434 0.000015464 15 16 -0.000692607 -0.000414970 -0.000294732 16 8 -0.000131067 -0.000068114 -0.000237841 17 8 -0.000905235 -0.000262226 -0.000006642 18 1 0.000009800 0.000024509 0.000011089 19 1 0.000031882 0.000021896 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905235 RMS 0.000208573 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 = 0.010655261 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.11058 # 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 2.887736 0.130875 -0.749054 2 6 0 2.151357 1.203200 -0.399705 3 6 0 0.963680 1.090270 0.462778 4 6 0 0.621263 -0.262174 0.976245 5 6 0 1.469812 -1.382189 0.535964 6 6 0 2.533744 -1.199656 -0.269961 7 1 0 0.454153 3.164065 0.354769 8 1 0 3.760439 0.215031 -1.394246 9 1 0 2.400848 2.204954 -0.750966 10 6 0 0.224491 2.179155 0.736272 11 6 0 -0.421834 -0.486737 1.797418 12 1 0 1.192287 -2.372813 0.896631 13 1 0 3.160763 -2.030253 -0.592302 14 1 0 -1.049556 0.296236 2.197985 15 16 0 -2.183942 -0.347653 -0.419276 16 8 0 -1.835996 -1.455527 -1.216514 17 8 0 -2.163606 1.058607 -0.529727 18 1 0 -0.673511 -1.465796 2.177483 19 1 0 -0.677009 2.162505 1.334234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871544 2.467687 1.347139 7 H 4.042399 2.700875 2.138202 3.486155 4.661848 8 H 1.088561 2.134182 3.469358 3.962496 3.394672 9 H 2.130461 1.090478 2.186584 3.498129 3.923087 10 C 3.673488 2.440439 1.344198 2.484976 3.778111 11 C 4.221282 3.782135 2.487542 1.346405 2.443650 12 H 3.442569 3.922775 3.497633 2.187967 1.090154 13 H 2.183939 3.392818 3.959550 3.469222 2.133609 14 H 4.920839 4.220950 2.773905 2.143853 3.453497 15 S 5.104866 4.604383 3.571158 3.134320 3.915695 16 O 5.004881 4.861582 4.139963 3.502914 3.742315 17 O 5.140510 4.319342 3.281156 3.430438 4.504987 18 H 4.878162 4.663187 3.486270 2.137315 2.701001 19 H 4.601631 3.453471 2.144989 2.773578 4.220299 6 7 8 9 10 6 C 0.000000 7 H 4.874120 0.000000 8 H 2.184065 4.763127 0.000000 9 H 3.440987 2.435604 2.494411 0.000000 10 C 4.214441 1.080896 4.571632 2.636110 0.000000 11 C 3.676649 4.022057 5.307599 4.659077 2.941215 12 H 2.129962 5.612083 4.305863 5.013097 4.656474 13 H 1.089472 5.933264 2.458460 4.305766 5.301502 14 H 4.600922 3.725994 6.003896 4.923902 2.702811 15 S 4.796328 4.459916 6.050028 5.257958 3.677037 16 O 4.478399 5.390208 5.843153 5.618425 4.611930 17 O 5.218459 3.473895 6.045934 4.711401 2.925985 18 H 4.043179 5.101914 5.936526 5.612656 4.021090 19 H 4.917976 1.800556 5.561312 3.717938 1.081914 11 12 13 14 15 11 C 0.000000 12 H 2.640850 0.000000 13 H 4.574736 2.491820 0.000000 14 H 1.080525 3.720645 5.561029 0.000000 15 S 2.835155 4.151121 5.605975 2.924291 0.000000 16 O 3.467304 3.804904 5.068289 3.917392 1.408559 17 O 3.292029 5.007110 6.155800 3.043473 1.410737 18 H 1.079976 2.438127 4.763610 1.801828 3.205433 19 H 2.701506 4.924923 6.001604 2.089932 3.412702 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 3.587575 3.990235 0.000000 19 H 4.575994 2.627339 3.725003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022256 0.7108306 0.6163685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8274428054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122947696118E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000206987 -0.000043470 0.000116933 2 6 0.000369606 0.000024429 0.000189568 3 6 0.000285534 0.000107033 0.000084696 4 6 0.000134924 0.000119962 0.000023259 5 6 -0.000059401 0.000042148 -0.000102092 6 6 -0.000015342 -0.000028254 -0.000078654 7 1 0.000039320 0.000007941 0.000014647 8 1 0.000019892 -0.000010314 0.000017316 9 1 0.000043145 -0.000010177 0.000032269 10 6 0.000348562 0.000167321 0.000062701 11 6 0.000180786 0.000223039 0.000104693 12 1 -0.000017540 0.000014790 -0.000022110 13 1 -0.000017645 0.000000670 -0.000013465 14 1 0.000026270 0.000021763 0.000013139 15 16 -0.000635905 -0.000379032 -0.000246395 16 8 -0.000122863 -0.000051380 -0.000218229 17 8 -0.000823022 -0.000248880 0.000015988 18 1 0.000008010 0.000022618 0.000008293 19 1 0.000028683 0.000019792 -0.000002557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823022 RMS 0.000190042 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 = 0.012018469 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37626 # 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 2.894994 0.129636 -0.745338 2 6 0 2.163295 1.204298 -0.393415 3 6 0 0.972660 1.093897 0.465440 4 6 0 0.625345 -0.258150 0.976939 5 6 0 1.467988 -1.381014 0.532420 6 6 0 2.533237 -1.201024 -0.272287 7 1 0 0.469725 3.169358 0.359235 8 1 0 3.769626 0.211898 -1.388177 9 1 0 2.418733 2.206165 -0.740017 10 6 0 0.235742 2.184448 0.738012 11 6 0 -0.416133 -0.479561 1.800771 12 1 0 1.184874 -2.371569 0.888925 13 1 0 3.155741 -2.033705 -0.597955 14 1 0 -1.040775 0.305380 2.202277 15 16 0 -2.191700 -0.352696 -0.422045 16 8 0 -1.838962 -1.456917 -1.221939 17 8 0 -2.183508 1.053660 -0.529096 18 1 0 -0.670728 -1.457917 2.180589 19 1 0 -0.667911 2.169300 1.332754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468025 1.472220 0.000000 4 C 2.875399 2.526245 1.486704 0.000000 5 C 2.439482 2.832748 2.524880 1.472572 0.000000 6 C 1.457841 2.436618 2.871638 2.467718 1.347110 7 H 4.042514 2.701133 2.138168 3.486199 4.661803 8 H 1.088573 2.134177 3.469414 3.962477 3.394643 9 H 2.130453 1.090467 2.186640 3.498146 3.923120 10 C 3.673445 2.440549 1.344115 2.484987 3.777991 11 C 4.221061 3.781968 2.487494 1.346254 2.443613 12 H 3.442579 3.922822 3.497689 2.188004 1.090160 13 H 2.183976 3.392853 3.959614 3.469264 2.133604 14 H 4.920324 4.220395 2.773496 2.143589 3.453439 15 S 5.119729 4.625044 3.590743 3.146718 3.919408 16 O 5.015440 4.877149 4.154409 3.513533 3.744257 17 O 5.166407 4.351528 3.309398 3.446540 4.515294 18 H 4.878088 4.663108 3.486289 2.137292 2.701200 19 H 4.601411 3.453493 2.144807 2.773378 4.219873 6 7 8 9 10 6 C 0.000000 7 H 4.874130 0.000000 8 H 2.184082 4.763335 0.000000 9 H 3.441050 2.436129 2.494419 0.000000 10 C 4.214333 1.080864 4.571648 2.636378 0.000000 11 C 3.676529 4.022112 5.307361 4.658883 2.941316 12 H 2.129946 5.611941 4.305861 5.013134 4.656277 13 H 1.089463 5.933191 2.458462 4.305794 5.301322 14 H 4.600683 3.725692 6.003337 4.923238 2.702677 15 S 4.802824 4.483130 6.065442 5.282515 3.698014 16 O 4.481456 5.406715 5.853959 5.637232 4.626591 17 O 5.234236 3.507842 6.073416 4.749039 2.955844 18 H 4.043264 5.101925 5.936423 5.612505 4.021137 19 H 4.917579 1.800576 5.561171 3.718213 1.081914 11 12 13 14 15 11 C 0.000000 12 H 2.640906 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.080517 3.720815 5.560878 0.000000 15 S 2.847743 4.146775 5.608196 2.940197 0.000000 16 O 3.480868 3.799463 5.066468 3.932944 1.408389 17 O 3.301917 5.008889 6.167993 3.053876 1.410448 18 H 1.079936 2.438527 4.763791 1.801839 3.210696 19 H 2.701647 4.924356 6.001100 2.090285 3.429536 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.597494 3.992357 0.000000 19 H 4.587730 2.647295 3.724988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004531 0.7066655 0.6127370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5083526622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123868726622E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-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 0.000200307 -0.000040799 0.000120311 2 6 0.000345108 0.000021820 0.000179866 3 6 0.000260328 0.000096718 0.000069225 4 6 0.000119745 0.000108405 0.000011594 5 6 -0.000057396 0.000039506 -0.000101654 6 6 -0.000008783 -0.000021476 -0.000068442 7 1 0.000034847 0.000006498 0.000011602 8 1 0.000019047 -0.000009893 0.000018457 9 1 0.000039638 -0.000011243 0.000031212 10 6 0.000309456 0.000149289 0.000036853 11 6 0.000159601 0.000202614 0.000082368 12 1 -0.000016258 0.000015686 -0.000022199 13 1 -0.000015599 0.000001742 -0.000011766 14 1 0.000024241 0.000019233 0.000011061 15 16 -0.000584356 -0.000344962 -0.000205065 16 8 -0.000115856 -0.000036437 -0.000199623 17 8 -0.000746416 -0.000235306 0.000035774 18 1 0.000006573 0.000020864 0.000005987 19 1 0.000025771 0.000017742 -0.000005561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746416 RMS 0.000173166 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 = 0.013639539 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.64194 # 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 2.902696 0.128437 -0.741157 2 6 0 2.175538 1.205386 -0.386872 3 6 0 0.981602 1.097472 0.467827 4 6 0 0.629311 -0.254147 0.977291 5 6 0 1.466051 -1.379816 0.528580 6 6 0 2.532923 -1.202324 -0.274487 7 1 0 0.484939 3.174472 0.362843 8 1 0 3.779536 0.208830 -1.381237 9 1 0 2.437067 2.207342 -0.728605 10 6 0 0.246655 2.189614 0.738981 11 6 0 -0.410624 -0.472434 1.803676 12 1 0 1.177132 -2.370293 0.880634 13 1 0 3.150970 -2.037040 -0.603389 14 1 0 -1.032031 0.314477 2.206329 15 16 0 -2.199524 -0.357757 -0.424539 16 8 0 -1.842023 -1.458080 -1.227408 17 8 0 -2.203285 1.048632 -0.527886 18 1 0 -0.668228 -1.450109 2.183109 19 1 0 -0.659363 2.175963 1.330157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875363 2.526261 1.486787 0.000000 5 C 2.439469 2.832789 2.524944 1.472619 0.000000 6 C 1.457888 2.436683 2.871705 2.467737 1.347084 7 H 4.042609 2.701388 2.138135 3.486232 4.661715 8 H 1.088584 2.134173 3.469461 3.962438 3.394615 9 H 2.130449 1.090456 2.186696 3.498141 3.923148 10 C 3.673392 2.440664 1.344041 2.484992 3.777834 11 C 4.220819 3.781774 2.487446 1.346115 2.443588 12 H 3.442590 3.922864 3.497719 2.188041 1.090165 13 H 2.184012 3.392885 3.959650 3.469297 2.133600 14 H 4.919792 4.219823 2.773118 2.143344 3.453387 15 S 5.135102 4.646074 3.610203 3.158824 3.922942 16 O 5.026513 4.892990 4.168636 3.523869 3.746061 17 O 5.192618 4.383897 3.337264 3.462137 4.525208 18 H 4.877975 4.662989 3.486303 2.137272 2.701399 19 H 4.601192 3.453530 2.144649 2.773198 4.219416 6 7 8 9 10 6 C 0.000000 7 H 4.874092 0.000000 8 H 2.184101 4.763530 0.000000 9 H 3.441110 2.436678 2.494435 0.000000 10 C 4.214189 1.080834 4.571661 2.636670 0.000000 11 C 3.676407 4.022182 5.307093 4.658647 2.941444 12 H 2.129935 5.611742 4.305861 5.013165 4.656029 13 H 1.089453 5.933058 2.458469 4.305823 5.301095 14 H 4.600438 3.725481 6.002747 4.922542 2.702644 15 S 4.809559 4.505880 6.081566 5.307557 3.718423 16 O 4.484821 5.422563 5.865508 5.656389 4.640575 17 O 5.250017 3.541065 6.101444 4.787042 2.984794 18 H 4.043334 5.101952 5.936266 5.612298 4.021207 19 H 4.917153 1.800595 5.561034 3.718516 1.081917 11 12 13 14 15 11 C 0.000000 12 H 2.640993 0.000000 13 H 4.574594 2.491870 0.000000 14 H 1.080511 3.721002 5.560723 0.000000 15 S 2.859764 4.141930 5.610683 2.955741 0.000000 16 O 3.493977 3.793583 5.065035 3.948240 1.408232 17 O 3.311111 5.010010 6.180220 3.063781 1.410186 18 H 1.079898 2.438962 4.763962 1.801848 3.215265 19 H 2.701869 4.923741 6.000552 2.090858 3.445401 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 3.606867 3.993696 0.000000 19 H 4.598488 2.665876 3.725051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991438 0.7025316 0.6090931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1981636522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124708754665E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193443 -0.000038575 0.000122897 2 6 0.000321806 0.000019591 0.000171343 3 6 0.000236918 0.000087221 0.000055183 4 6 0.000106328 0.000097467 0.000001734 5 6 -0.000054473 0.000036886 -0.000100822 6 6 -0.000002839 -0.000015203 -0.000059366 7 1 0.000030636 0.000005177 0.000008859 8 1 0.000018008 -0.000009565 0.000019530 9 1 0.000036230 -0.000012337 0.000030359 10 6 0.000272688 0.000132145 0.000013032 11 6 0.000141359 0.000183458 0.000063636 12 1 -0.000014860 0.000016619 -0.000022244 13 1 -0.000013698 0.000002723 -0.000010287 14 1 0.000022411 0.000016852 0.000009218 15 16 -0.000537470 -0.000312869 -0.000169569 16 8 -0.000109937 -0.000022996 -0.000182118 17 8 -0.000675185 -0.000221566 0.000053066 18 1 0.000005435 0.000019228 0.000004102 19 1 0.000023201 0.000015746 -0.000008554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675185 RMS 0.000157813 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 = 0.015568644 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.90761 # 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 2.910854 0.127288 -0.736486 2 6 0 2.188083 1.206462 -0.380051 3 6 0 0.990476 1.100980 0.469919 4 6 0 0.633166 -0.250185 0.977299 5 6 0 1.464022 -1.378602 0.524437 6 6 0 2.532824 -1.203551 -0.276558 7 1 0 0.499703 3.179374 0.365512 8 1 0 3.790190 0.205842 -1.373380 9 1 0 2.455846 2.208488 -0.716675 10 6 0 0.257150 2.194617 0.739093 11 6 0 -0.405285 -0.465384 1.806150 12 1 0 1.169096 -2.368989 0.871743 13 1 0 3.146483 -2.040243 -0.608610 14 1 0 -1.023322 0.323487 2.210141 15 16 0 -2.207416 -0.362814 -0.426759 16 8 0 -1.845200 -1.459001 -1.232913 17 8 0 -2.222880 1.043548 -0.526063 18 1 0 -0.665965 -1.442398 2.185083 19 1 0 -0.651491 2.182428 1.326274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468064 1.472357 0.000000 4 C 2.875310 2.526259 1.486860 0.000000 5 C 2.439458 2.832829 2.524985 1.472662 0.000000 6 C 1.457935 2.436744 2.871747 2.467745 1.347061 7 H 4.042683 2.701643 2.138102 3.486255 4.661579 8 H 1.088594 2.134172 3.469498 3.962380 3.394588 9 H 2.130451 1.090445 2.186753 3.498112 3.923174 10 C 3.673327 2.440786 1.343973 2.484992 3.777633 11 C 4.220549 3.781547 2.487400 1.345988 2.443576 12 H 3.442604 3.922904 3.497721 2.188080 1.090169 13 H 2.184047 3.392914 3.959656 3.469320 2.133598 14 H 4.919232 4.219225 2.772770 2.143117 3.453344 15 S 5.151003 4.667465 3.629497 3.170642 3.926329 16 O 5.038135 4.909118 4.182607 3.533917 3.747758 17 O 5.219103 4.416385 3.364660 3.477188 4.534711 18 H 4.877819 4.662828 3.486310 2.137254 2.701603 19 H 4.600966 3.453583 2.144512 2.773037 4.218919 6 7 8 9 10 6 C 0.000000 7 H 4.874000 0.000000 8 H 2.184119 4.763712 0.000000 9 H 3.441169 2.437262 2.494459 0.000000 10 C 4.213999 1.080806 4.571667 2.636990 0.000000 11 C 3.676282 4.022276 5.306785 4.658360 2.941604 12 H 2.129929 5.611479 4.305865 5.013192 4.655721 13 H 1.089445 5.932855 2.458481 4.305854 5.300810 14 H 4.600184 3.725366 6.002113 4.921798 2.702724 15 S 4.816563 4.528056 6.098422 5.333073 3.738148 16 O 4.488536 5.437652 5.877844 5.675912 4.653773 17 O 5.265779 3.573390 6.129984 4.825339 3.012661 18 H 4.043386 5.102000 5.936048 5.612030 4.021307 19 H 4.916685 1.800615 5.560895 3.718853 1.081924 11 12 13 14 15 11 C 0.000000 12 H 2.641117 0.000000 13 H 4.574528 2.491903 0.000000 14 H 1.080507 3.721213 5.560562 0.000000 15 S 2.871251 4.136626 5.613473 2.970915 0.000000 16 O 3.506641 3.787299 5.064039 3.963252 1.408087 17 O 3.319600 5.010466 6.192467 3.073148 1.409949 18 H 1.079862 2.439442 4.764126 1.801856 3.219208 19 H 2.702186 4.923061 5.999945 2.091683 3.460100 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.615739 3.994274 0.000000 19 H 4.608079 2.682809 3.725202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983146 0.6984302 0.6054429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973505314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125475259300E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186619 -0.000036781 0.000124964 2 6 0.000299612 0.000017741 0.000163933 3 6 0.000215166 0.000078634 0.000042357 4 6 0.000094475 0.000087133 -0.000006613 5 6 -0.000050805 0.000034283 -0.000099792 6 6 0.000002579 -0.000009375 -0.000051231 7 1 0.000026672 0.000003974 0.000006369 8 1 0.000016789 -0.000009325 0.000020591 9 1 0.000032908 -0.000013466 0.000029705 10 6 0.000238211 0.000115739 -0.000009054 11 6 0.000125720 0.000165527 0.000047982 12 1 -0.000013369 0.000017591 -0.000022283 13 1 -0.000011924 0.000003612 -0.000009006 14 1 0.000020765 0.000014621 0.000007590 15 16 -0.000494860 -0.000282831 -0.000138936 16 8 -0.000104999 -0.000010841 -0.000165777 17 8 -0.000609154 -0.000207719 0.000068181 18 1 0.000004552 0.000017688 0.000002577 19 1 0.000021045 0.000013796 -0.000011557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609154 RMS 0.000143891 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 = 0.017867049 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.17328 # 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 2.919483 0.126196 -0.731293 2 6 0 2.200921 1.207526 -0.372923 3 6 0 0.999249 1.104400 0.471689 4 6 0 0.636908 -0.246288 0.976955 5 6 0 1.461925 -1.377381 0.519983 6 6 0 2.532966 -1.204700 -0.278496 7 1 0 0.513908 3.184029 0.367144 8 1 0 3.801614 0.202955 -1.364545 9 1 0 2.475055 2.209607 -0.704175 10 6 0 0.267137 2.199413 0.738249 11 6 0 -0.400093 -0.458447 1.808210 12 1 0 1.160800 -2.367666 0.862233 13 1 0 3.142322 -2.043299 -0.613618 14 1 0 -1.014645 0.332365 2.213714 15 16 0 -2.215381 -0.367844 -0.428705 16 8 0 -1.848513 -1.459661 -1.238443 17 8 0 -2.242226 1.038436 -0.523589 18 1 0 -0.663886 -1.434818 2.186546 19 1 0 -0.644428 2.188623 1.320930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468065 1.472420 0.000000 4 C 2.875240 2.526238 1.486923 0.000000 5 C 2.439449 2.832868 2.525002 1.472701 0.000000 6 C 1.457980 2.436802 2.871760 2.467741 1.347040 7 H 4.042734 2.701903 2.138070 3.486269 4.661390 8 H 1.088603 2.134173 3.469526 3.962298 3.394563 9 H 2.130458 1.090433 2.186811 3.498056 3.923197 10 C 3.673244 2.440915 1.343911 2.484987 3.777382 11 C 4.220245 3.781280 2.487355 1.345871 2.443579 12 H 3.442621 3.922940 3.497694 2.188120 1.090172 13 H 2.184082 3.392938 3.959629 3.469333 2.133597 14 H 4.918632 4.218586 2.772446 2.142905 3.453311 15 S 5.167443 4.689203 3.648569 3.182170 3.929599 16 O 5.050340 4.925538 4.196273 3.543668 3.749377 17 O 5.245814 4.448916 3.391474 3.491642 4.543781 18 H 4.877611 4.662616 3.486313 2.137237 2.701815 19 H 4.600726 3.453650 2.144394 2.772892 4.218367 6 7 8 9 10 6 C 0.000000 7 H 4.873847 0.000000 8 H 2.184139 4.763881 0.000000 9 H 3.441227 2.437893 2.494494 0.000000 10 C 4.213756 1.080779 4.571665 2.637346 0.000000 11 C 3.676149 4.022400 5.306428 4.658011 2.941807 12 H 2.129928 5.611141 4.305872 5.013215 4.655343 13 H 1.089436 5.932572 2.458498 4.305886 5.300456 14 H 4.599916 3.725357 6.001420 4.920988 2.702930 15 S 4.823866 4.549527 6.116031 5.359041 3.757058 16 O 4.492645 5.451862 5.891022 5.695806 4.666060 17 O 5.281495 3.604615 6.158997 4.863846 3.039244 18 H 4.043421 5.102075 5.935760 5.611689 4.021443 19 H 4.916161 1.800634 5.560750 3.719229 1.081935 11 12 13 14 15 11 C 0.000000 12 H 2.641283 0.000000 13 H 4.574463 2.491943 0.000000 14 H 1.080505 3.721455 5.560392 0.000000 15 S 2.882233 4.130909 5.616611 2.985705 0.000000 16 O 3.518869 3.780645 5.063544 3.977949 1.407953 17 O 3.327371 5.010252 6.204721 3.081934 1.409733 18 H 1.079827 2.439978 4.764283 1.801862 3.222593 19 H 2.702613 4.922298 5.999259 2.092801 3.473418 16 17 18 19 16 O 0.000000 17 O 2.628025 0.000000 18 H 3.624156 3.994117 0.000000 19 H 4.616296 2.697802 3.725452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979861 0.6943637 0.6017939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065324763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126175398185E-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=1.91D-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 0.000180003 -0.000035410 0.000126702 2 6 0.000278469 0.000016304 0.000157626 3 6 0.000194958 0.000071090 0.000030572 4 6 0.000083988 0.000077400 -0.000013685 5 6 -0.000046519 0.000031663 -0.000098762 6 6 0.000007543 -0.000003936 -0.000043855 7 1 0.000022952 0.000002889 0.000004089 8 1 0.000015386 -0.000009179 0.000021691 9 1 0.000029652 -0.000014628 0.000029235 10 6 0.000206018 0.000099898 -0.000029647 11 6 0.000112378 0.000148789 0.000034936 12 1 -0.000011799 0.000018606 -0.000022337 13 1 -0.000010253 0.000004407 -0.000007887 14 1 0.000019293 0.000012543 0.000006160 15 16 -0.000456169 -0.000254918 -0.000112405 16 8 -0.000100970 0.000000235 -0.000150606 17 8 -0.000548191 -0.000193861 0.000081413 18 1 0.000003882 0.000016229 0.000001359 19 1 0.000019380 0.000011877 -0.000014600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548191 RMS 0.000131333 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 = 0.020615195 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43894 # 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 2.928594 0.125174 -0.725543 2 6 0 2.214036 1.208576 -0.365465 3 6 0 1.007878 1.107706 0.473106 4 6 0 0.640538 -0.242482 0.976252 5 6 0 1.459785 -1.376163 0.515212 6 6 0 2.533380 -1.205763 -0.280292 7 1 0 0.527433 3.188392 0.367629 8 1 0 3.813833 0.200193 -1.354668 9 1 0 2.494664 2.210701 -0.691055 10 6 0 0.276517 2.203954 0.736344 11 6 0 -0.395028 -0.451663 1.809870 12 1 0 1.152288 -2.366336 0.852083 13 1 0 3.138538 -2.046187 -0.618408 14 1 0 -1.006000 0.341058 2.217050 15 16 0 -2.223414 -0.372818 -0.430368 16 8 0 -1.851985 -1.460038 -1.243986 17 8 0 -2.261247 1.033330 -0.520425 18 1 0 -0.661941 -1.427408 2.187536 19 1 0 -0.638314 2.194467 1.313938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468052 1.472479 0.000000 4 C 2.875148 2.526197 1.486978 0.000000 5 C 2.439444 2.832907 2.524995 1.472737 0.000000 6 C 1.458025 2.436857 2.871743 2.467724 1.347022 7 H 4.042759 2.702171 2.138038 3.486275 4.661139 8 H 1.088611 2.134176 3.469542 3.962190 3.394538 9 H 2.130471 1.090419 2.186870 3.497971 3.923219 10 C 3.673140 2.441053 1.343853 2.484978 3.777070 11 C 4.219896 3.780965 2.487311 1.345761 2.443598 12 H 3.442643 3.922975 3.497634 2.188163 1.090174 13 H 2.184116 3.392958 3.959565 3.469336 2.133597 14 H 4.917977 4.217891 2.772146 2.142705 3.453288 15 S 5.184430 4.711261 3.667351 3.193397 3.932782 16 O 5.063163 4.942250 4.209577 3.553107 3.750952 17 O 5.272691 4.481393 3.417574 3.505437 4.552393 18 H 4.877344 4.662346 3.486312 2.137220 2.702039 19 H 4.600467 3.453734 2.144293 2.772763 4.217746 6 7 8 9 10 6 C 0.000000 7 H 4.873625 0.000000 8 H 2.184160 4.764039 0.000000 9 H 3.441287 2.438583 2.494541 0.000000 10 C 4.213449 1.080753 4.571651 2.637743 0.000000 11 C 3.676006 4.022560 5.306009 4.657588 2.942062 12 H 2.129934 5.610716 4.305885 5.013234 4.654881 13 H 1.089427 5.932196 2.458521 4.305920 5.300020 14 H 4.599629 3.725465 6.000650 4.920090 2.703280 15 S 4.831501 4.570139 6.134413 5.385424 3.775000 16 O 4.497198 5.465055 5.905092 5.716067 4.677292 17 O 5.297136 3.634510 6.188431 4.902449 3.064322 18 H 4.043436 5.102184 5.935389 5.611264 4.021623 19 H 4.915565 1.800654 5.560594 3.719652 1.081952 11 12 13 14 15 11 C 0.000000 12 H 2.641499 0.000000 13 H 4.574399 2.491993 0.000000 14 H 1.080504 3.721736 5.560212 0.000000 15 S 2.892728 4.124821 5.620146 3.000089 0.000000 16 O 3.530663 3.773664 5.063619 3.992293 1.407828 17 O 3.334404 5.009364 6.216969 3.090089 1.409537 18 H 1.079793 2.440583 4.764436 1.801865 3.225488 19 H 2.703172 4.921431 5.998476 2.094261 3.485125 16 17 18 19 16 O 0.000000 17 O 2.628292 0.000000 18 H 3.632164 3.993252 0.000000 19 H 4.622919 2.710541 3.725817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981822 0.6903370 0.5981556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3265019983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126816119961E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000173740 -0.000034428 0.000128279 2 6 0.000258298 0.000015291 0.000152400 3 6 0.000176181 0.000064765 0.000019686 4 6 0.000074697 0.000068278 -0.000019704 5 6 -0.000041672 0.000029034 -0.000097853 6 6 0.000012081 0.000001132 -0.000037092 7 1 0.000019476 0.000001915 0.000001992 8 1 0.000013793 -0.000009121 0.000022873 9 1 0.000026445 -0.000015812 0.000028941 10 6 0.000176152 0.000084427 -0.000048942 11 6 0.000101056 0.000133215 0.000024089 12 1 -0.000010169 0.000019652 -0.000022427 13 1 -0.000008671 0.000005097 -0.000006915 14 1 0.000017982 0.000010624 0.000004905 15 16 -0.000421142 -0.000229141 -0.000089340 16 8 -0.000097763 0.000010368 -0.000136621 17 8 -0.000492157 -0.000180099 0.000093048 18 1 0.000003385 0.000014835 0.000000402 19 1 0.000018286 0.000009968 -0.000017721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492157 RMS 0.000120093 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 = 0.023905419 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.70458 # 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 2.938195 0.124234 -0.719201 2 6 0 2.227400 1.209612 -0.357657 3 6 0 1.016312 1.110873 0.474136 4 6 0 0.644051 -0.238801 0.975179 5 6 0 1.457632 -1.374961 0.510119 6 6 0 2.534099 -1.206734 -0.281932 7 1 0 0.540142 3.192415 0.366848 8 1 0 3.826865 0.197583 -1.343680 9 1 0 2.514625 2.211775 -0.677275 10 6 0 0.285181 2.208186 0.733267 11 6 0 -0.390072 -0.445079 1.811142 12 1 0 1.143608 -2.365012 0.841277 13 1 0 3.135188 -2.048885 -0.622966 14 1 0 -0.997390 0.349506 2.220149 15 16 0 -2.231506 -0.377704 -0.431740 16 8 0 -1.855637 -1.460105 -1.249530 17 8 0 -2.279850 1.028272 -0.516534 18 1 0 -0.660077 -1.420217 2.188086 19 1 0 -0.633291 2.199873 1.305115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875033 2.526133 1.487025 0.000000 5 C 2.439442 2.832948 2.524961 1.472772 0.000000 6 C 1.458071 2.436909 2.871692 2.467693 1.347006 7 H 4.042758 2.702453 2.138005 3.486274 4.660819 8 H 1.088618 2.134182 3.469548 3.962051 3.394514 9 H 2.130492 1.090405 2.186932 3.497853 3.923240 10 C 3.673010 2.441204 1.343799 2.484965 3.776689 11 C 4.219493 3.780589 2.487266 1.345658 2.443636 12 H 3.442670 3.923007 3.497538 2.188210 1.090174 13 H 2.184150 3.392974 3.959461 3.469328 2.133599 14 H 4.917251 4.217124 2.771866 2.142518 3.453277 15 S 5.201960 4.733593 3.685756 3.204301 3.935906 16 O 5.076633 4.959236 4.222446 3.562212 3.752515 17 O 5.299656 4.513693 3.442809 3.518505 4.560517 18 H 4.877008 4.662010 3.486305 2.137203 2.702280 19 H 4.600179 3.453835 2.144210 2.772650 4.217038 6 7 8 9 10 6 C 0.000000 7 H 4.873324 0.000000 8 H 2.184183 4.764187 0.000000 9 H 3.441348 2.439351 2.494602 0.000000 10 C 4.213067 1.080729 4.571625 2.638193 0.000000 11 C 3.675848 4.022766 5.305514 4.657076 2.942379 12 H 2.129947 5.610191 4.305903 5.013249 4.654321 13 H 1.089417 5.931713 2.458549 4.305957 5.299486 14 H 4.599316 3.725703 5.999783 4.919081 2.703793 15 S 4.839496 4.589720 6.153572 5.412158 3.791805 16 O 4.502247 5.477077 5.920103 5.736669 4.687317 17 O 5.312663 3.662817 6.218213 4.941003 3.087650 18 H 4.043430 5.102333 5.934922 5.610739 4.021855 19 H 4.914880 1.800675 5.560420 3.720133 1.081975 11 12 13 14 15 11 C 0.000000 12 H 2.641772 0.000000 13 H 4.574334 2.492054 0.000000 14 H 1.080503 3.722065 5.560016 0.000000 15 S 2.902747 4.118417 5.624128 3.014033 0.000000 16 O 3.542015 3.766404 5.064344 4.006239 1.407711 17 O 3.340673 5.007803 6.229193 3.097558 1.409360 18 H 1.079761 2.441273 4.764585 1.801868 3.227957 19 H 2.703884 4.920436 5.997572 2.096118 3.494976 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.639802 3.991708 0.000000 19 H 4.627718 2.720700 3.726312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989282 0.6863573 0.5945399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0582456285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127404234636E-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 0.000167913 -0.000033798 0.000129785 2 6 0.000239032 0.000014708 0.000148249 3 6 0.000158694 0.000059826 0.000009620 4 6 0.000066507 0.000059778 -0.000024858 5 6 -0.000036364 0.000026413 -0.000097173 6 6 0.000016249 0.000005849 -0.000030797 7 1 0.000016251 0.000001041 0.000000045 8 1 0.000012000 -0.000009142 0.000024164 9 1 0.000023298 -0.000016990 0.000028813 10 6 0.000148696 0.000069108 -0.000067117 11 6 0.000091471 0.000118780 0.000015065 12 1 -0.000008487 0.000020715 -0.000022560 13 1 -0.000007166 0.000005677 -0.000006066 14 1 0.000016808 0.000008872 0.000003799 15 16 -0.000389576 -0.000205538 -0.000069187 16 8 -0.000095298 0.000019646 -0.000123847 17 8 -0.000440897 -0.000166483 0.000103348 18 1 0.000003034 0.000013492 -0.000000336 19 1 0.000017835 0.000008046 -0.000020948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440897 RMS 0.000110138 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 = 0.027832935 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.97021 # 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 2.948281 0.123390 -0.712235 2 6 0 2.240968 1.210632 -0.349487 3 6 0 1.024494 1.113870 0.474741 4 6 0 0.647440 -0.235279 0.973730 5 6 0 1.455499 -1.373790 0.504703 6 6 0 2.535158 -1.207602 -0.283401 7 1 0 0.551889 3.196045 0.364682 8 1 0 3.840712 0.195157 -1.331524 9 1 0 2.534866 2.212831 -0.662807 10 6 0 0.293018 2.212049 0.728909 11 6 0 -0.385213 -0.438750 1.812037 12 1 0 1.134823 -2.363712 0.829810 13 1 0 3.132338 -2.051366 -0.627271 14 1 0 -0.988827 0.357641 2.223007 15 16 0 -2.239643 -0.382467 -0.432809 16 8 0 -1.859488 -1.459839 -1.255056 17 8 0 -2.297930 1.023306 -0.511885 18 1 0 -0.658243 -1.413300 2.188231 19 1 0 -0.629495 2.204745 1.294289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467979 1.472591 0.000000 4 C 2.874890 2.526043 1.487065 0.000000 5 C 2.439444 2.832991 2.524898 1.472804 0.000000 6 C 1.458119 2.436960 2.871605 2.467644 1.346993 7 H 4.042728 2.702756 2.137971 3.486266 4.660419 8 H 1.088624 2.134190 3.469540 3.961876 3.394490 9 H 2.130521 1.090389 2.186997 3.497696 3.923259 10 C 3.672849 2.441369 1.343748 2.484948 3.776225 11 C 4.219021 3.780143 2.487220 1.345560 2.443694 12 H 3.442704 3.923039 3.497402 2.188260 1.090171 13 H 2.184184 3.392984 3.959312 3.469308 2.133603 14 H 4.916436 4.216265 2.771602 2.142339 3.453281 15 S 5.220012 4.756131 3.703682 3.214850 3.939000 16 O 5.090767 4.976465 4.234799 3.570954 3.754103 17 O 5.326605 4.545664 3.467007 3.530763 4.568123 18 H 4.876591 4.661594 3.486293 2.137184 2.702542 19 H 4.599854 3.453957 2.144143 2.772551 4.216225 6 7 8 9 10 6 C 0.000000 7 H 4.872932 0.000000 8 H 2.184208 4.764326 0.000000 9 H 3.441411 2.440213 2.494680 0.000000 10 C 4.212597 1.080705 4.571584 2.638704 0.000000 11 C 3.675671 4.023025 5.304928 4.656458 2.942771 12 H 2.129968 5.609550 4.305927 5.013260 4.653644 13 H 1.089408 5.931105 2.458583 4.305998 5.298837 14 H 4.598971 3.726085 5.998795 4.917933 2.704493 15 S 4.847875 4.608079 6.173497 5.439155 3.807292 16 O 4.507842 5.487763 5.936087 5.757569 4.695972 17 O 5.328029 3.689260 6.248245 4.979324 3.108969 18 H 4.043400 5.102530 5.934342 5.610098 4.022148 19 H 4.914086 1.800698 5.560224 3.720681 1.082006 11 12 13 14 15 11 C 0.000000 12 H 2.642112 0.000000 13 H 4.574267 2.492130 0.000000 14 H 1.080502 3.722452 5.559802 0.000000 15 S 2.912287 4.111758 5.628607 3.027484 0.000000 16 O 3.552910 3.758929 5.065801 4.019727 1.407600 17 O 3.346149 5.005579 6.241372 3.104271 1.409201 18 H 1.079729 2.442064 4.764734 1.801868 3.230061 19 H 2.704774 4.919284 5.996520 2.098435 3.502729 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 3.647106 3.989517 0.000000 19 H 4.630466 2.727956 3.726957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002486 0.6824351 0.5909619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8029401570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127946441663E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162604 -0.000033436 0.000131326 2 6 0.000220609 0.000014551 0.000145129 3 6 0.000142377 0.000056464 0.000000308 4 6 0.000059274 0.000051935 -0.000029298 5 6 -0.000030620 0.000023805 -0.000096790 6 6 0.000020044 0.000010202 -0.000024864 7 1 0.000013280 0.000000256 -0.000001778 8 1 0.000010005 -0.000009225 0.000025582 9 1 0.000020201 -0.000018125 0.000028825 10 6 0.000123748 0.000053724 -0.000084315 11 6 0.000083378 0.000105458 0.000007519 12 1 -0.000006772 0.000021757 -0.000022731 13 1 -0.000005727 0.000006127 -0.000005318 14 1 0.000015751 0.000007293 0.000002825 15 16 -0.000361301 -0.000184083 -0.000051523 16 8 -0.000093508 0.000028160 -0.000112271 17 8 -0.000394222 -0.000153130 0.000112572 18 1 0.000002792 0.000012189 -0.000000897 19 1 0.000018085 0.000006079 -0.000024301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394222 RMS 0.000101446 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 = 0.032489760 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.23583 # 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 2.958835 0.122660 -0.704625 2 6 0 2.254679 1.211635 -0.340954 3 6 0 1.032360 1.116664 0.474886 4 6 0 0.650696 -0.231956 0.971897 5 6 0 1.453423 -1.372665 0.498974 6 6 0 2.536589 -1.208359 -0.284679 7 1 0 0.562530 3.199228 0.361026 8 1 0 3.855357 0.192949 -1.318156 9 1 0 2.555284 2.213875 -0.647648 10 6 0 0.299917 2.215483 0.723177 11 6 0 -0.380444 -0.432736 1.812562 12 1 0 1.126007 -2.362453 0.817693 13 1 0 3.130057 -2.053603 -0.631297 14 1 0 -0.980333 0.365390 2.225613 15 16 0 -2.247801 -0.387066 -0.433564 16 8 0 -1.863550 -1.459215 -1.260542 17 8 0 -2.315368 1.018482 -0.506453 18 1 0 -0.656394 -1.406720 2.188003 19 1 0 -0.627044 2.208986 1.281318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874715 2.525925 1.487099 0.000000 5 C 2.439450 2.833037 2.524804 1.472835 0.000000 6 C 1.458169 2.437008 2.871476 2.467577 1.346981 7 H 4.042668 2.703085 2.137937 3.486253 4.659928 8 H 1.088629 2.134202 3.469519 3.961659 3.394466 9 H 2.130559 1.090371 2.187065 3.497496 3.923278 10 C 3.672652 2.441553 1.343698 2.484928 3.775665 11 C 4.218469 3.779611 2.487174 1.345466 2.443777 12 H 3.442745 3.923069 3.497219 2.188314 1.090166 13 H 2.184219 3.392988 3.959112 3.469274 2.133610 14 H 4.915513 4.215294 2.771352 2.142168 3.453301 15 S 5.238545 4.778782 3.721014 3.225006 3.942092 16 O 5.105562 4.993886 4.246547 3.579299 3.755755 17 O 5.353410 4.577121 3.489979 3.542125 4.575178 18 H 4.876082 4.661089 3.486277 2.137163 2.702832 19 H 4.599485 3.454100 2.144090 2.772464 4.215285 6 7 8 9 10 6 C 0.000000 7 H 4.872439 0.000000 8 H 2.184236 4.764460 0.000000 9 H 3.441479 2.441191 2.494777 0.000000 10 C 4.212026 1.080682 4.571525 2.639289 0.000000 11 C 3.675472 4.023347 5.304233 4.655715 2.943249 12 H 2.130000 5.608774 4.305958 5.013266 4.652833 13 H 1.089397 5.930357 2.458624 4.306043 5.298055 14 H 4.598586 3.726627 5.997661 4.916617 2.705402 15 S 4.856653 4.625023 6.194147 5.466292 3.821280 16 O 4.514029 5.496948 5.953054 5.778695 4.703098 17 O 5.343173 3.713552 6.278393 5.017186 3.128022 18 H 4.043345 5.102781 5.933632 5.609323 4.022511 19 H 4.913162 1.800723 5.559999 3.721310 1.082045 11 12 13 14 15 11 C 0.000000 12 H 2.642531 0.000000 13 H 4.574196 2.492223 0.000000 14 H 1.080502 3.722907 5.559566 0.000000 15 S 2.921334 4.104921 5.633631 3.040377 0.000000 16 O 3.563318 3.751313 5.068072 4.032684 1.407496 17 O 3.350791 5.002714 6.253475 3.110150 1.409058 18 H 1.079698 2.442975 4.764884 1.801868 3.231855 19 H 2.705869 4.917946 5.995296 2.101274 3.508157 16 17 18 19 16 O 0.000000 17 O 2.629025 0.000000 18 H 3.654100 3.986715 0.000000 19 H 4.630950 2.732008 3.727770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021642 0.6785839 0.5874392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5619120409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128449314631E-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 0.000157849 -0.000033216 0.000132936 2 6 0.000202988 0.000014793 0.000142987 3 6 0.000127064 0.000054788 -0.000008317 4 6 0.000052909 0.000044791 -0.000033178 5 6 -0.000024489 0.000021236 -0.000096734 6 6 0.000023496 0.000014149 -0.000019166 7 1 0.000010580 -0.000000463 -0.000003496 8 1 0.000007814 -0.000009344 0.000027126 9 1 0.000017181 -0.000019163 0.000028944 10 6 0.000101408 0.000038098 -0.000100640 11 6 0.000076522 0.000093206 0.000001142 12 1 -0.000005047 0.000022719 -0.000022925 13 1 -0.000004354 0.000006437 -0.000004654 14 1 0.000014786 0.000005900 0.000001962 15 16 -0.000336174 -0.000164725 -0.000035971 16 8 -0.000092325 0.000035976 -0.000101891 17 8 -0.000351904 -0.000140150 0.000120958 18 1 0.000002637 0.000010923 -0.000001313 19 1 0.000019058 0.000004046 -0.000027770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351904 RMS 0.000093992 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 = 0.037921341 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.50142 # 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 2.969821 0.122057 -0.696363 2 6 0 2.268453 1.212620 -0.332072 3 6 0 1.039844 1.119225 0.474543 4 6 0 0.653808 -0.228871 0.969680 5 6 0 1.451445 -1.371604 0.492953 6 6 0 2.538423 -1.208994 -0.285744 7 1 0 0.571931 3.201912 0.355794 8 1 0 3.870751 0.190992 -1.303563 9 1 0 2.575748 2.214910 -0.631822 10 6 0 0.305785 2.218427 0.716002 11 6 0 -0.375766 -0.427096 1.812722 12 1 0 1.117250 -2.361255 0.804961 13 1 0 3.128415 -2.055568 -0.635007 14 1 0 -0.971946 0.372679 2.227948 15 16 0 -2.255949 -0.391463 -0.433998 16 8 0 -1.867831 -1.458215 -1.265966 17 8 0 -2.332037 1.013854 -0.500228 18 1 0 -0.654491 -1.400540 2.187429 19 1 0 -0.626027 2.212501 1.266108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467828 1.472695 0.000000 4 C 2.874503 2.525774 1.487128 0.000000 5 C 2.439460 2.833087 2.524675 1.472866 0.000000 6 C 1.458222 2.437056 2.871303 2.467490 1.346972 7 H 4.042575 2.703447 2.137902 3.486234 4.659335 8 H 1.088632 2.134216 3.469483 3.961395 3.394440 9 H 2.130608 1.090351 2.187137 3.497246 3.923297 10 C 3.672415 2.441757 1.343648 2.484903 3.774999 11 C 4.217823 3.778982 2.487124 1.345375 2.443887 12 H 3.442795 3.923098 3.496986 2.188372 1.090158 13 H 2.184255 3.392986 3.958856 3.469225 2.133619 14 H 4.914462 4.214189 2.771112 2.142002 3.453339 15 S 5.257491 4.801425 3.737630 3.234723 3.945210 16 O 5.120994 5.011423 4.257599 3.587208 3.757511 17 O 5.379913 4.607851 3.511533 3.552501 4.581653 18 H 4.875469 4.660482 3.486254 2.137139 2.703156 19 H 4.599062 3.454267 2.144051 2.772390 4.214199 6 7 8 9 10 6 C 0.000000 7 H 4.871832 0.000000 8 H 2.184266 4.764590 0.000000 9 H 3.441552 2.442302 2.494897 0.000000 10 C 4.211340 1.080660 4.571447 2.639958 0.000000 11 C 3.675244 4.023738 5.303412 4.654829 2.943824 12 H 2.130041 5.607847 4.305997 5.013267 4.651869 13 H 1.089387 5.929451 2.458671 4.306092 5.297122 14 H 4.598155 3.727342 5.996357 4.915103 2.706541 15 S 4.865834 4.640368 6.215453 5.493416 3.833603 16 O 4.520843 5.504482 5.970982 5.799947 4.708556 17 O 5.358025 3.735425 6.308488 5.054326 3.144570 18 H 4.043263 5.103093 5.932775 5.608395 4.022953 19 H 4.912089 1.800752 5.559742 3.722031 1.082093 11 12 13 14 15 11 C 0.000000 12 H 2.643038 0.000000 13 H 4.574121 2.492336 0.000000 14 H 1.080501 3.723443 5.559303 0.000000 15 S 2.929864 4.097996 5.639240 3.052627 0.000000 16 O 3.573203 3.743652 5.071234 4.045023 1.407397 17 O 3.354559 4.999246 6.265465 3.115108 1.408932 18 H 1.079669 2.444025 4.765038 1.801867 3.233385 19 H 2.707193 4.916393 5.993871 2.104696 3.511073 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 3.660800 3.983335 0.000000 19 H 4.628999 2.732612 3.728768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046877 0.6748199 0.5839917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3365438162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128919236969E-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=6.21D-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 0.000153643 -0.000032978 0.000134633 2 6 0.000186183 0.000015374 0.000141693 3 6 0.000112624 0.000054829 -0.000016276 4 6 0.000047306 0.000038368 -0.000036627 5 6 -0.000018024 0.000018721 -0.000096983 6 6 0.000026628 0.000017643 -0.000013623 7 1 0.000008162 -0.000001137 -0.000005121 8 1 0.000005465 -0.000009465 0.000028763 9 1 0.000014269 -0.000020034 0.000029123 10 6 0.000081753 0.000022127 -0.000116154 11 6 0.000070667 0.000081983 -0.000004354 12 1 -0.000003345 0.000023530 -0.000023113 13 1 -0.000003046 0.000006596 -0.000004047 14 1 0.000013884 0.000004704 0.000001199 15 16 -0.000314049 -0.000147350 -0.000022211 16 8 -0.000091689 0.000043138 -0.000092689 17 8 -0.000313681 -0.000127678 0.000128718 18 1 0.000002544 0.000009691 -0.000001626 19 1 0.000020709 0.000001939 -0.000031307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314049 RMS 0.000087744 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 = 0.044285056 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.76701 # 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 2.981182 0.121598 -0.687463 2 6 0 2.282193 1.213586 -0.322875 3 6 0 1.046884 1.121526 0.473690 4 6 0 0.656763 -0.226059 0.967086 5 6 0 1.449608 -1.370621 0.486674 6 6 0 2.540681 -1.209500 -0.286574 7 1 0 0.579988 3.204053 0.348945 8 1 0 3.886816 0.189319 -1.287766 9 1 0 2.596103 2.215940 -0.615383 10 6 0 0.310552 2.220831 0.707356 11 6 0 -0.371194 -0.421888 1.812516 12 1 0 1.108651 -2.360136 0.791679 13 1 0 3.127474 -2.057235 -0.638362 14 1 0 -0.963716 0.379437 2.229980 15 16 0 -2.264052 -0.395618 -0.434105 16 8 0 -1.872332 -1.456826 -1.271300 17 8 0 -2.347807 1.009470 -0.493219 18 1 0 -0.652511 -1.394820 2.186532 19 1 0 -0.626487 2.215208 1.248630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467719 1.472745 0.000000 4 C 2.874251 2.525589 1.487152 0.000000 5 C 2.439474 2.833142 2.524510 1.472895 0.000000 6 C 1.458278 2.437104 2.871081 2.467379 1.346964 7 H 4.042449 2.703849 2.137866 3.486210 4.658632 8 H 1.088634 2.134233 3.469431 3.961078 3.394412 9 H 2.130669 1.090328 2.187213 3.496943 3.923315 10 C 3.672133 2.441984 1.343599 2.484874 3.774213 11 C 4.217071 3.778244 2.487072 1.345287 2.444027 12 H 3.442853 3.923126 3.496698 2.188436 1.090146 13 H 2.184291 3.392979 3.958540 3.469161 2.133631 14 H 4.913265 4.212933 2.770878 2.141841 3.453398 15 S 5.276759 4.823925 3.753414 3.243956 3.948385 16 O 5.137012 5.028985 4.267870 3.594647 3.759414 17 O 5.405938 4.637627 3.531487 3.561807 4.587525 18 H 4.874740 4.659763 3.486225 2.137112 2.703518 19 H 4.598579 3.454460 2.144025 2.772325 4.212947 6 7 8 9 10 6 C 0.000000 7 H 4.871103 0.000000 8 H 2.184298 4.764719 0.000000 9 H 3.441631 2.443566 2.495042 0.000000 10 C 4.210527 1.080638 4.571347 2.640721 0.000000 11 C 3.674986 4.024206 5.302449 4.653781 2.944507 12 H 2.130094 5.606754 4.306044 5.013263 4.650734 13 H 1.089375 5.928373 2.458725 4.306148 5.296023 14 H 4.597669 3.728240 5.994860 4.913365 2.707929 15 S 4.875411 4.653962 6.237312 5.520345 3.844129 16 O 4.528304 5.510251 5.989812 5.821199 4.712242 17 O 5.372508 3.754653 6.338334 5.090456 3.158425 18 H 4.043151 5.103470 5.931756 5.607300 4.023479 19 H 4.910848 1.800786 5.559446 3.722853 1.082152 11 12 13 14 15 11 C 0.000000 12 H 2.643643 0.000000 13 H 4.574040 2.492472 0.000000 14 H 1.080501 3.724067 5.559011 0.000000 15 S 2.937841 4.091088 5.645463 3.064137 0.000000 16 O 3.582518 3.736056 5.075349 4.056650 1.407304 17 O 3.357409 4.995228 6.277297 3.119048 1.408822 18 H 1.079640 2.445228 4.765198 1.801866 3.234688 19 H 2.708767 4.914598 5.992223 2.108750 3.511357 16 17 18 19 16 O 0.000000 17 O 2.629468 0.000000 18 H 3.667208 3.979409 0.000000 19 H 4.624502 2.729613 3.729965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078210 0.6711606 0.5806402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1281289434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129362290932E-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=1.82D-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 0.000149978 -0.000032536 0.000136431 2 6 0.000170226 0.000016196 0.000141067 3 6 0.000098945 0.000056428 -0.000023602 4 6 0.000042409 0.000032677 -0.000039759 5 6 -0.000011314 0.000016305 -0.000097464 6 6 0.000029486 0.000020624 -0.000008169 7 1 0.000006026 -0.000001792 -0.000006672 8 1 0.000003019 -0.000009544 0.000030439 9 1 0.000011510 -0.000020665 0.000029293 10 6 0.000064801 0.000005869 -0.000130849 11 6 0.000065561 0.000071717 -0.000009239 12 1 -0.000001702 0.000024109 -0.000023259 13 1 -0.000001810 0.000006601 -0.000003477 14 1 0.000013008 0.000003706 0.000000513 15 16 -0.000294776 -0.000131778 -0.000009986 16 8 -0.000091538 0.000049711 -0.000084617 17 8 -0.000279257 -0.000115903 0.000136025 18 1 0.000002497 0.000008500 -0.000001860 19 1 0.000022930 -0.000000228 -0.000034814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294776 RMS 0.000082656 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 = 0.051091112 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.03259 # 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 2.992845 0.121295 -0.677956 2 6 0 2.295793 1.214533 -0.313411 3 6 0 1.053427 1.123544 0.472320 4 6 0 0.659552 -0.223551 0.964127 5 6 0 1.447957 -1.369729 0.480185 6 6 0 2.543377 -1.209868 -0.287145 7 1 0 0.586639 3.205619 0.340484 8 1 0 3.903441 0.187954 -1.270827 9 1 0 2.616175 2.216970 -0.598424 10 6 0 0.314186 2.222656 0.697255 11 6 0 -0.366747 -0.417159 1.811941 12 1 0 1.100317 -2.359110 0.777938 13 1 0 3.127288 -2.058584 -0.641318 14 1 0 -0.955708 0.385607 2.231669 15 16 0 -2.272074 -0.399500 -0.433888 16 8 0 -1.877046 -1.455048 -1.276520 17 8 0 -2.362568 1.005373 -0.485450 18 1 0 -0.650444 -1.389610 2.185329 19 1 0 -0.628408 2.217043 1.228938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873954 2.525365 1.487171 0.000000 5 C 2.439493 2.833202 2.524308 1.472924 0.000000 6 C 1.458338 2.437152 2.870810 2.467245 1.346958 7 H 4.042289 2.704295 2.137828 3.486181 4.657810 8 H 1.088634 2.134254 3.469361 3.960703 3.394381 9 H 2.130742 1.090302 2.187293 3.496582 3.923333 10 C 3.671803 2.442237 1.343547 2.484839 3.773299 11 C 4.216204 3.777387 2.487016 1.345200 2.444200 12 H 3.442920 3.923153 3.496353 2.188504 1.090131 13 H 2.184329 3.392964 3.958160 3.469081 2.133646 14 H 4.911909 4.211508 2.770647 2.141682 3.453477 15 S 5.296241 4.846135 3.768267 3.252666 3.951646 16 O 5.153540 5.046467 4.277295 3.601585 3.761508 17 O 5.431307 4.666227 3.549691 3.569977 4.592784 18 H 4.873889 4.658924 3.486191 2.137082 2.703923 19 H 4.598030 3.454680 2.144010 2.772267 4.211515 6 7 8 9 10 6 C 0.000000 7 H 4.870243 0.000000 8 H 2.184333 4.764850 0.000000 9 H 3.441717 2.444993 2.495212 0.000000 10 C 4.209579 1.080617 4.571226 2.641585 0.000000 11 C 3.674693 4.024755 5.301332 4.652560 2.945304 12 H 2.130160 5.605483 4.306097 5.013253 4.649418 13 H 1.089362 5.927113 2.458786 4.306210 5.294746 14 H 4.597125 3.729327 5.993151 4.911381 2.709576 15 S 4.885366 4.665702 6.259597 5.546889 3.852782 16 O 4.536421 5.514187 6.009452 5.842309 4.714105 17 O 5.386549 3.771083 6.367720 5.125292 3.169476 18 H 4.043009 5.103916 5.930564 5.606024 4.024095 19 H 4.909424 1.800826 5.559108 3.723785 1.082221 11 12 13 14 15 11 C 0.000000 12 H 2.644355 0.000000 13 H 4.573952 2.492632 0.000000 14 H 1.080500 3.724787 5.558685 0.000000 15 S 2.945222 4.084314 5.652318 3.074802 0.000000 16 O 3.591213 3.728649 5.080462 4.067464 1.407216 17 O 3.359301 4.990739 6.288931 3.121874 1.408729 18 H 1.079613 2.446598 4.765367 1.801868 3.235784 19 H 2.710605 4.912542 5.990334 2.113469 3.508978 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 3.673313 3.974968 0.000000 19 H 4.617431 2.722973 3.731369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115528 0.6676227 0.5774040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9376984833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129784106814E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146785 -0.000031702 0.000138277 2 6 0.000155200 0.000017131 0.000140849 3 6 0.000085997 0.000059256 -0.000030320 4 6 0.000038148 0.000027711 -0.000042691 5 6 -0.000004440 0.000014016 -0.000098050 6 6 0.000032137 0.000023035 -0.000002737 7 1 0.000004182 -0.000002443 -0.000008136 8 1 0.000000568 -0.000009538 0.000032076 9 1 0.000008966 -0.000020990 0.000029396 10 6 0.000050478 -0.000010448 -0.000144659 11 6 0.000060974 0.000062325 -0.000013749 12 1 -0.000000162 0.000024380 -0.000023323 13 1 -0.000000652 0.000006462 -0.000002919 14 1 0.000012129 0.000002911 -0.000000105 15 16 -0.000278178 -0.000117787 0.000000980 16 8 -0.000091802 0.000055687 -0.000077649 17 8 -0.000248331 -0.000104957 0.000142969 18 1 0.000002473 0.000007362 -0.000002057 19 1 0.000025527 -0.000002412 -0.000038152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278178 RMS 0.000078650 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 = 0.058111984 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.29816 # 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 3.004726 0.121157 -0.667897 2 6 0 2.309147 1.215463 -0.303743 3 6 0 1.059437 1.125268 0.470437 4 6 0 0.662166 -0.221366 0.960822 5 6 0 1.446534 -1.368937 0.473545 6 6 0 2.546517 -1.210095 -0.287435 7 1 0 0.591876 3.206597 0.330475 8 1 0 3.920495 0.186916 -1.252844 9 1 0 2.635793 2.218005 -0.581061 10 6 0 0.316700 2.223880 0.685769 11 6 0 -0.362455 -0.412943 1.810987 12 1 0 1.092356 -2.358190 0.763853 13 1 0 3.127895 -2.059603 -0.643830 14 1 0 -0.947994 0.391148 2.232959 15 16 0 -2.279982 -0.403088 -0.433358 16 8 0 -1.881960 -1.452888 -1.281604 17 8 0 -2.376234 1.001595 -0.476968 18 1 0 -0.648299 -1.384948 2.183824 19 1 0 -0.631712 2.217970 1.207168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467427 1.472842 0.000000 4 C 2.873611 2.525104 1.487187 0.000000 5 C 2.439515 2.833267 2.524067 1.472953 0.000000 6 C 1.458403 2.437200 2.870488 2.467085 1.346953 7 H 4.042096 2.704786 2.137787 3.486146 4.656869 8 H 1.088631 2.134279 3.469273 3.960268 3.394345 9 H 2.130828 1.090272 2.187377 3.496161 3.923351 10 C 3.671423 2.442516 1.343494 2.484800 3.772254 11 C 4.215216 3.776406 2.486955 1.345114 2.444406 12 H 3.442997 3.923179 3.495949 2.188578 1.090111 13 H 2.184368 3.392944 3.957716 3.468983 2.133664 14 H 4.910383 4.209907 2.770414 2.141523 3.453579 15 S 5.315824 4.867916 3.782120 3.260827 3.955029 16 O 5.170490 5.063763 4.285832 3.608005 3.763838 17 O 5.455856 4.693457 3.566049 3.576975 4.597440 18 H 4.872911 4.657962 3.486150 2.137048 2.704373 19 H 4.597410 3.454927 2.144004 2.772214 4.209895 6 7 8 9 10 6 C 0.000000 7 H 4.869251 0.000000 8 H 2.184369 4.764985 0.000000 9 H 3.441810 2.446591 2.495411 0.000000 10 C 4.208491 1.080596 4.571081 2.642553 0.000000 11 C 3.674363 4.025386 5.300052 4.651158 2.946218 12 H 2.130238 5.604030 4.306158 5.013238 4.647914 13 H 1.089349 5.925667 2.458853 4.306279 5.293287 14 H 4.596518 3.730603 5.991220 4.909139 2.711486 15 S 4.895676 4.675557 6.282163 5.572861 3.859554 16 O 4.545188 5.516291 6.029782 5.863132 4.714158 17 O 5.400090 3.784663 6.396443 5.158576 3.177708 18 H 4.042838 5.104431 5.929192 5.604562 4.024802 19 H 4.907811 1.800872 5.558725 3.724829 1.082301 11 12 13 14 15 11 C 0.000000 12 H 2.645175 0.000000 13 H 4.573857 2.492819 0.000000 14 H 1.080499 3.725609 5.558325 0.000000 15 S 2.951963 4.077793 5.659812 3.084517 0.000000 16 O 3.599237 3.721562 5.086601 4.077367 1.407133 17 O 3.360203 4.985871 6.300334 3.123495 1.408652 18 H 1.079587 2.448141 4.765546 1.801874 3.236677 19 H 2.712711 4.910212 5.988195 2.118858 3.504007 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 3.679094 3.970033 0.000000 19 H 4.607853 2.712792 3.732982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158587 0.6642194 0.5742987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7658298068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189691431E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143971 -0.000030337 0.000140100 2 6 0.000141210 0.000018037 0.000140743 3 6 0.000073805 0.000062820 -0.000036467 4 6 0.000034481 0.000023422 -0.000045509 5 6 0.000002495 0.000011889 -0.000098577 6 6 0.000034659 0.000024848 0.000002687 7 1 0.000002616 -0.000003103 -0.000009506 8 1 -0.000001782 -0.000009412 0.000033593 9 1 0.000006693 -0.000020969 0.000029374 10 6 0.000038640 -0.000026420 -0.000157415 11 6 0.000056681 0.000053718 -0.000018093 12 1 0.000001244 0.000024295 -0.000023266 13 1 0.000000421 0.000006199 -0.000002348 14 1 0.000011220 0.000002312 -0.000000671 15 16 -0.000264016 -0.000105122 0.000010842 16 8 -0.000092442 0.000061135 -0.000071659 17 8 -0.000220612 -0.000095056 0.000149571 18 1 0.000002452 0.000006287 -0.000002247 19 1 0.000028264 -0.000004540 -0.000041151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264016 RMS 0.000075613 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 = 0.064820268 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.56374 # 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 3.016740 0.121187 -0.657353 2 6 0 2.322160 1.216378 -0.293943 3 6 0 1.064900 1.126695 0.468064 4 6 0 0.664602 -0.219513 0.957197 5 6 0 1.445378 -1.368249 0.466819 6 6 0 2.550097 -1.210180 -0.287426 7 1 0 0.595751 3.206993 0.319033 8 1 0 3.937840 0.186212 -1.233943 9 1 0 2.654799 2.219049 -0.563433 10 6 0 0.318154 2.224506 0.673014 11 6 0 -0.358355 -0.409254 1.809640 12 1 0 1.084866 -2.357381 0.749552 13 1 0 3.129319 -2.060288 -0.645853 14 1 0 -0.940653 0.396044 2.233789 15 16 0 -2.287749 -0.406370 -0.432529 16 8 0 -1.887062 -1.450365 -1.286537 17 8 0 -2.388762 0.998151 -0.467836 18 1 0 -0.646100 -1.380848 2.182011 19 1 0 -0.636260 2.217990 1.183531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873222 2.524804 1.487201 0.000000 5 C 2.439541 2.833338 2.523789 1.472982 0.000000 6 C 1.458472 2.437249 2.870115 2.466901 1.346950 7 H 4.041871 2.705324 2.137744 3.486106 4.655808 8 H 1.088627 2.134306 3.469167 3.959772 3.394305 9 H 2.130927 1.090240 2.187465 3.495681 3.923369 10 C 3.670994 2.442820 1.343437 2.484756 3.771079 11 C 4.214106 3.775302 2.486890 1.345028 2.444645 12 H 3.443083 3.923205 3.495486 2.188657 1.090087 13 H 2.184408 3.392917 3.957209 3.468869 2.133685 14 H 4.908687 4.208127 2.770177 2.141364 3.453702 15 S 5.335397 4.889149 3.794945 3.268429 3.958569 16 O 5.187767 5.080779 4.293477 3.613908 3.766451 17 O 5.479456 4.719180 3.580533 3.582800 4.601528 18 H 4.871806 4.656877 3.486103 2.137010 2.704870 19 H 4.596721 3.455200 2.144006 2.772163 4.208087 6 7 8 9 10 6 C 0.000000 7 H 4.868129 0.000000 8 H 2.184408 4.765125 0.000000 9 H 3.441911 2.448359 2.495637 0.000000 10 C 4.207265 1.080576 4.570914 2.643624 0.000000 11 C 3.673997 4.026099 5.298610 4.649575 2.947248 12 H 2.130328 5.602397 4.306226 5.013216 4.646224 13 H 1.089335 5.924038 2.458927 4.306355 5.291646 14 H 4.595848 3.732059 5.989064 4.906636 2.713648 15 S 4.906314 4.683567 6.304869 5.598102 3.864512 16 O 4.554590 5.516629 6.050672 5.883535 4.712482 17 O 5.413096 3.795453 6.424334 5.190111 3.183218 18 H 4.042638 5.105015 5.927641 5.602916 4.025597 19 H 4.906010 1.800927 5.558299 3.725984 1.082393 11 12 13 14 15 11 C 0.000000 12 H 2.646105 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.080500 3.726532 5.557929 0.000000 15 S 2.958021 4.071645 5.667943 3.093184 0.000000 16 O 3.606545 3.714928 5.093776 4.086271 1.407056 17 O 3.360095 4.980735 6.311494 3.123833 1.408591 18 H 1.079561 2.449857 4.765736 1.801885 3.237351 19 H 2.715079 4.907610 5.985807 2.124896 3.496616 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.684514 3.964619 0.000000 19 H 4.595929 2.699312 3.734795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207027 0.6609584 0.5713337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6125123583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583255718E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141436 -0.000028362 0.000141833 2 6 0.000128351 0.000018776 0.000140440 3 6 0.000062501 0.000066517 -0.000042080 4 6 0.000031381 0.000019728 -0.000048277 5 6 0.000009402 0.000009964 -0.000098865 6 6 0.000037124 0.000026074 0.000008120 7 1 0.000001320 -0.000003758 -0.000010760 8 1 -0.000003945 -0.000009146 0.000034900 9 1 0.000004720 -0.000020597 0.000029165 10 6 0.000029073 -0.000041512 -0.000168883 11 6 0.000052473 0.000045808 -0.000022448 12 1 0.000002489 0.000023842 -0.000023067 13 1 0.000001402 0.000005842 -0.000001749 14 1 0.000010264 0.000001876 -0.000001203 15 16 -0.000252040 -0.000093538 0.000019756 16 8 -0.000093395 0.000066055 -0.000066542 17 8 -0.000195854 -0.000086333 0.000155748 18 1 0.000002423 0.000005295 -0.000002453 19 1 0.000030874 -0.000006531 -0.000043634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252040 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 = 0.070738699 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.82933 # 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 2.819937 0.158000 -0.745837 2 6 0 1.974797 1.182597 -0.477665 3 6 0 0.802620 1.003983 0.369931 4 6 0 0.531058 -0.325612 0.897329 5 6 0 1.468580 -1.391588 0.562271 6 6 0 2.557524 -1.160511 -0.210864 7 1 0 -0.039389 2.945365 -0.031403 8 1 0 3.703292 0.290154 -1.366662 9 1 0 2.149021 2.180825 -0.880113 10 6 0 -0.104561 2.022428 0.532784 11 6 0 -0.648414 -0.611443 1.552439 12 1 0 1.256253 -2.383486 0.959910 13 1 0 3.261230 -1.956470 -0.455207 14 1 0 -1.201882 0.136897 2.108385 15 16 0 -2.019379 -0.269575 -0.262540 16 8 0 -1.773735 -1.370203 -1.137764 17 8 0 -1.710002 1.146728 -0.421453 18 1 0 -0.876705 -1.618700 1.878114 19 1 0 -0.842483 2.051620 1.328116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354983 0.000000 3 C 2.455646 1.457505 0.000000 4 C 2.858819 2.499937 1.455925 0.000000 5 C 2.436911 2.822083 2.493844 1.458601 0.000000 6 C 1.446903 2.429179 2.846409 2.455955 1.355336 7 H 4.056546 2.713567 2.153836 3.447788 4.629857 8 H 1.087751 2.138800 3.455315 3.945617 3.397495 9 H 2.135411 1.090311 2.181825 3.472655 3.912238 10 C 3.696438 2.459685 1.373583 2.459715 3.759142 11 C 4.231262 3.771092 2.472535 1.379138 2.463883 12 H 3.437126 3.911505 3.468257 2.182812 1.089523 13 H 2.179493 3.392515 3.935721 3.455850 2.137276 14 H 4.931740 4.227580 2.791432 2.164174 3.443560 15 S 4.882150 4.255412 3.160008 2.802350 3.755674 16 O 4.857040 4.583014 3.814120 3.247283 3.661035 17 O 4.647919 3.685402 2.638168 2.988196 4.184990 18 H 4.868978 4.639830 3.460234 2.148444 2.698775 19 H 4.615235 3.457327 2.173022 2.779104 4.217014 6 7 8 9 10 6 C 0.000000 7 H 4.861520 0.000000 8 H 2.180156 4.779197 0.000000 9 H 3.432098 2.468596 2.495421 0.000000 10 C 4.215544 1.083681 4.594389 2.664582 0.000000 11 C 3.699831 3.940856 5.317083 4.641089 2.876239 12 H 2.135342 5.572974 4.306888 5.001565 4.631018 13 H 1.090164 5.924668 2.464445 4.305203 5.304367 14 H 4.603838 3.717200 6.013333 4.933286 2.691071 15 S 4.663098 3.782807 5.855028 4.874568 3.090688 16 O 4.434290 4.780807 5.727740 5.297565 4.133620 17 O 4.855870 2.485595 5.561554 4.021415 2.062731 18 H 4.045701 5.017772 5.928631 5.585627 3.957769 19 H 4.924052 1.814395 5.570337 3.720492 1.085326 11 12 13 14 15 11 C 0.000000 12 H 2.668142 0.000000 13 H 4.596200 2.490950 0.000000 14 H 1.084166 3.703208 5.556398 0.000000 15 S 2.300124 4.085679 5.546853 2.540631 0.000000 16 O 3.013180 3.822016 5.114731 3.624340 1.427493 17 O 2.848576 4.813443 5.860386 2.770924 1.458384 18 H 1.082935 2.444894 4.762456 1.800246 2.776372 19 H 2.679531 4.920409 6.007120 2.098607 3.050118 16 17 18 19 16 O 0.000000 17 O 2.617652 0.000000 18 H 3.156253 3.691881 0.000000 19 H 4.319336 2.152303 3.711458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663211 0.8141148 0.6909618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271748071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.018721 -0.009104 -0.006761 Rot= 0.999990 0.002502 -0.001693 -0.003143 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557822874276E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026206 -0.000189616 0.000125909 2 6 -0.000406400 0.000043418 0.000197515 3 6 0.000154444 -0.000769189 -0.000286235 4 6 0.000353201 0.000146440 -0.000561464 5 6 -0.000200536 0.000172598 0.000189853 6 6 0.000147305 0.000235151 -0.000061540 7 1 -0.000158515 -0.000120010 -0.000118499 8 1 -0.000003214 0.000014410 0.000013831 9 1 -0.000022993 -0.000003824 0.000007240 10 6 -0.002395401 -0.000869230 -0.001276134 11 6 -0.001594670 0.000010513 -0.001411045 12 1 -0.000002089 0.000008182 0.000004857 13 1 -0.000001721 0.000005593 0.000007678 14 1 0.000097516 -0.000088089 0.000044990 15 16 0.001192948 -0.000221084 0.001932419 16 8 0.000260900 0.000299568 0.000122823 17 8 0.002405948 0.001272044 0.001131098 18 1 -0.000038847 -0.000010175 -0.000069464 19 1 0.000185917 0.000063301 0.000006169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405948 RMS 0.000706421 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 = 0.000002705 at pt 46 Maximum DWI gradient std dev = 0.071058721 at pt 42 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 2.819899 0.157379 -0.744850 2 6 0 1.972312 1.182402 -0.476408 3 6 0 0.801794 0.999570 0.367753 4 6 0 0.531883 -0.325035 0.893784 5 6 0 1.467830 -1.390305 0.563310 6 6 0 2.558178 -1.159150 -0.210913 7 1 0 -0.060195 2.932655 -0.049994 8 1 0 3.703141 0.291820 -1.365223 9 1 0 2.146771 2.180533 -0.878781 10 6 0 -0.122560 2.013269 0.521045 11 6 0 -0.660106 -0.611245 1.539060 12 1 0 1.256036 -2.382345 0.960618 13 1 0 3.261070 -1.956151 -0.454433 14 1 0 -1.198114 0.134671 2.113627 15 16 0 -2.015292 -0.269390 -0.256151 16 8 0 -1.772002 -1.368296 -1.137034 17 8 0 -1.694346 1.153345 -0.413591 18 1 0 -0.882823 -1.619109 1.867579 19 1 0 -0.837476 2.053571 1.337427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356885 0.000000 3 C 2.453553 1.454699 0.000000 4 C 2.855322 2.494921 1.450566 0.000000 5 C 2.436124 2.820344 2.488644 1.456025 0.000000 6 C 1.444589 2.428290 2.842501 2.453971 1.357097 7 H 4.059547 2.715934 2.157395 3.442938 4.625903 8 H 1.087682 2.139836 3.452815 3.942144 3.397852 9 H 2.136397 1.090231 2.181165 3.468101 3.910431 10 C 3.702011 2.464496 1.380404 2.456603 3.757052 11 C 4.232902 3.769470 2.470594 1.385328 2.467211 12 H 3.435766 3.909670 3.463405 2.182060 1.089428 13 H 2.178529 3.392919 3.931961 3.453504 2.138152 14 H 4.931110 4.225829 2.792089 2.166158 3.440392 15 S 4.878528 4.249377 3.152062 2.795272 3.749680 16 O 4.854591 4.578469 3.807309 3.243532 3.658984 17 O 4.634662 3.667312 2.620088 2.975052 4.174188 18 H 4.867324 4.636220 3.456138 2.150417 2.697969 19 H 4.616039 3.455987 2.176785 2.780240 4.215919 6 7 8 9 10 6 C 0.000000 7 H 4.860518 0.000000 8 H 2.179148 4.781897 0.000000 9 H 3.430567 2.474525 2.495226 0.000000 10 C 4.217388 1.084087 4.599716 2.671582 0.000000 11 C 3.704046 3.929912 5.318675 4.638807 2.865900 12 H 2.136413 5.568036 4.306856 4.999665 4.627653 13 H 1.090216 5.924086 2.465429 4.305101 5.306299 14 H 4.602955 3.715485 6.012437 4.932374 2.687427 15 S 4.659436 3.757393 5.851963 4.869554 3.065453 16 O 4.433046 4.755010 5.725840 5.293171 4.111553 17 O 4.844860 2.443071 5.548036 4.003210 2.020773 18 H 4.046254 5.007230 5.927370 5.581953 3.947825 19 H 4.924368 1.817111 5.570035 3.719331 1.085914 11 12 13 14 15 11 C 0.000000 12 H 2.672637 0.000000 13 H 4.599827 2.490817 0.000000 14 H 1.084423 3.699684 5.554350 0.000000 15 S 2.275121 4.080036 5.542966 2.539074 0.000000 16 O 2.995149 3.820662 5.113055 3.626990 1.429243 17 O 2.827769 4.805654 5.850366 2.769616 1.466960 18 H 1.083197 2.445368 4.762057 1.798803 2.759430 19 H 2.678313 4.919566 6.007222 2.101124 3.053341 16 17 18 19 16 O 0.000000 17 O 2.624514 0.000000 18 H 3.143445 3.680870 0.000000 19 H 4.324982 2.147253 3.711023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745737 0.8172238 0.6928582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7605347116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000220 -0.000119 -0.000107 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619997430232E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044177 -0.000356440 0.000291440 2 6 -0.000832107 0.000042344 0.000465895 3 6 0.000141381 -0.001571102 -0.000673986 4 6 0.000604435 0.000238866 -0.001194384 5 6 -0.000357165 0.000406828 0.000395945 6 6 0.000291640 0.000483794 -0.000110673 7 1 -0.000435239 -0.000272216 -0.000373151 8 1 -0.000005699 0.000036272 0.000029636 9 1 -0.000051709 -0.000007608 0.000027233 10 6 -0.005637324 -0.002415799 -0.003242415 11 6 -0.003629476 0.000086089 -0.003602901 12 1 -0.000005625 0.000023664 0.000013653 13 1 -0.000006843 0.000008723 0.000014737 14 1 0.000170315 -0.000134840 0.000109224 15 16 0.002918936 -0.000320169 0.004731258 16 8 0.000642053 0.000668796 0.000280666 17 8 0.005963380 0.002990210 0.002944561 18 1 -0.000120721 -0.000008273 -0.000212901 19 1 0.000305592 0.000100861 0.000106163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963380 RMS 0.001710397 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 = 0.000004382 at pt 68 Maximum DWI gradient std dev = 0.039906843 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53124 # 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 2.819967 0.156452 -0.743881 2 6 0 1.969878 1.182317 -0.474885 3 6 0 0.801571 0.994852 0.365597 4 6 0 0.533316 -0.324332 0.890073 5 6 0 1.466987 -1.388932 0.564471 6 6 0 2.558977 -1.157691 -0.211149 7 1 0 -0.078933 2.921061 -0.066716 8 1 0 3.702855 0.293335 -1.364120 9 1 0 2.144712 2.180187 -0.877492 10 6 0 -0.141179 2.004208 0.509353 11 6 0 -0.671901 -0.610848 1.526120 12 1 0 1.255732 -2.381228 0.961142 13 1 0 3.260737 -1.955987 -0.453914 14 1 0 -1.193149 0.132183 2.119993 15 16 0 -2.011551 -0.269619 -0.250018 16 8 0 -1.770315 -1.366800 -1.136433 17 8 0 -1.678845 1.160984 -0.405753 18 1 0 -0.887825 -1.619231 1.858500 19 1 0 -0.830746 2.056922 1.347359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359194 0.000000 3 C 2.451077 1.451377 0.000000 4 C 2.851267 2.489339 1.444742 0.000000 5 C 2.435272 2.818595 2.482892 1.452973 0.000000 6 C 1.441835 2.427391 2.838055 2.451628 1.359229 7 H 4.062663 2.717988 2.161588 3.438439 4.622153 8 H 1.087624 2.141082 3.449854 3.938130 3.398322 9 H 2.137598 1.090140 2.180440 3.463163 3.908604 10 C 3.708528 2.469978 1.388611 2.453974 3.755347 11 C 4.234949 3.768084 2.469049 1.392551 2.470835 12 H 3.434203 3.907817 3.458157 2.181229 1.089325 13 H 2.177328 3.393480 3.927664 3.450713 2.139205 14 H 4.930260 4.223851 2.793029 2.168362 3.436534 15 S 4.875346 4.243874 3.145079 2.789113 3.743859 16 O 4.852327 4.574351 3.801064 3.240398 3.657005 17 O 4.621983 3.649441 2.602891 2.962935 4.164093 18 H 4.865507 4.632475 3.451992 2.152733 2.696792 19 H 4.616576 3.453839 2.180896 2.782112 4.215021 6 7 8 9 10 6 C 0.000000 7 H 4.859593 0.000000 8 H 2.177906 4.784361 0.000000 9 H 3.428857 2.480091 2.494960 0.000000 10 C 4.219902 1.084596 4.605820 2.679479 0.000000 11 C 3.708870 3.919581 5.320669 4.636867 2.855521 12 H 2.137699 5.563460 4.306802 4.997737 4.624665 13 H 1.090265 5.923589 2.466454 4.304982 5.308866 14 H 4.601788 3.714971 6.011312 4.931588 2.684265 15 S 4.656169 3.734842 5.849152 4.865162 3.040596 16 O 4.432002 4.731893 5.723939 5.289197 4.089791 17 O 4.834590 2.402610 5.534797 3.985085 1.978096 18 H 4.046840 4.997501 5.926005 5.578308 3.937891 19 H 4.924724 1.819771 5.569191 3.717325 1.086525 11 12 13 14 15 11 C 0.000000 12 H 2.677539 0.000000 13 H 4.603865 2.490634 0.000000 14 H 1.084657 3.695564 5.551807 0.000000 15 S 2.250726 4.074426 5.539173 2.539326 0.000000 16 O 2.977779 3.819142 5.111209 3.631030 1.430990 17 O 2.808106 4.798689 5.841002 2.770148 1.477014 18 H 1.083483 2.445553 4.761432 1.796956 2.744096 19 H 2.678467 4.919323 6.007351 2.105450 3.059201 16 17 18 19 16 O 0.000000 17 O 2.632860 0.000000 18 H 3.132432 3.671805 0.000000 19 H 4.332884 2.143684 3.711957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822916 0.8201528 0.6945900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0680120076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000158 -0.000095 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745706562600E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-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=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-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 0.000095689 -0.000662141 0.000510078 2 6 -0.001368509 0.000057686 0.000913335 3 6 0.000245589 -0.002674608 -0.001194980 4 6 0.001078011 0.000369288 -0.002067938 5 6 -0.000574720 0.000757419 0.000704657 6 6 0.000528052 0.000840085 -0.000223745 7 1 -0.000758416 -0.000467550 -0.000660199 8 1 -0.000013997 0.000062209 0.000040309 9 1 -0.000087089 -0.000015561 0.000053250 10 6 -0.010197503 -0.004565306 -0.005952745 11 6 -0.006354828 0.000261215 -0.006484941 12 1 -0.000013792 0.000044934 0.000019420 13 1 -0.000019289 0.000008060 0.000017434 14 1 0.000292200 -0.000189265 0.000242333 15 16 0.004938174 -0.000769277 0.008329089 16 8 0.001153035 0.000963674 0.000420372 17 8 0.010767118 0.005792608 0.005419364 18 1 -0.000196135 -0.000002041 -0.000363043 19 1 0.000486411 0.000188574 0.000277948 ------------------------------------------------------------------- Cartesian Forces: Max 0.010767118 RMS 0.003079167 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 = 0.000004736 at pt 68 Maximum DWI gradient std dev = 0.017459773 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79688 # 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 2.820129 0.155252 -0.742921 2 6 0 1.967483 1.182352 -0.473134 3 6 0 0.801864 0.989953 0.363399 4 6 0 0.535252 -0.323630 0.886254 5 6 0 1.466055 -1.387500 0.565749 6 6 0 2.559922 -1.156148 -0.211545 7 1 0 -0.095853 2.910542 -0.081717 8 1 0 3.702450 0.294726 -1.363319 9 1 0 2.142823 2.179811 -0.876268 10 6 0 -0.160322 1.995249 0.497720 11 6 0 -0.683689 -0.610320 1.513676 12 1 0 1.255388 -2.380171 0.961506 13 1 0 3.260262 -1.955954 -0.453610 14 1 0 -1.187312 0.129457 2.127006 15 16 0 -2.008139 -0.270203 -0.244127 16 8 0 -1.768662 -1.365631 -1.135925 17 8 0 -1.663477 1.169515 -0.397955 18 1 0 -0.891959 -1.619166 1.850599 19 1 0 -0.822598 2.061393 1.357396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361882 0.000000 3 C 2.448278 1.447575 0.000000 4 C 2.846788 2.483386 1.438736 0.000000 5 C 2.434382 2.816886 2.476768 1.449461 0.000000 6 C 1.438693 2.426518 2.833210 2.448987 1.361709 7 H 4.065927 2.719781 2.166261 3.434404 4.618651 8 H 1.087583 2.142526 3.446491 3.933712 3.398919 9 H 2.139009 1.090039 2.179612 3.458032 3.906806 10 C 3.715894 2.476069 1.398022 2.451935 3.754028 11 C 4.237342 3.766935 2.467970 1.400595 2.474667 12 H 3.432471 3.906001 3.452702 2.180279 1.089220 13 H 2.175915 3.394204 3.922957 3.447520 2.140422 14 H 4.929171 4.221617 2.794205 2.170710 3.432061 15 S 4.872574 4.238860 3.138981 2.783785 3.738219 16 O 4.850210 4.570590 3.795307 3.237746 3.655075 17 O 4.609821 3.631762 2.586467 2.951794 4.154639 18 H 4.863589 4.628677 3.447942 2.155297 2.695319 19 H 4.616726 3.450813 2.185152 2.784612 4.214202 6 7 8 9 10 6 C 0.000000 7 H 4.858803 0.000000 8 H 2.176463 4.786659 0.000000 9 H 3.427017 2.485348 2.494634 0.000000 10 C 4.223042 1.085203 4.612619 2.688193 0.000000 11 C 3.714206 3.909898 5.323009 4.635281 2.845183 12 H 2.139180 5.559300 4.306739 4.995837 4.622081 13 H 1.090303 5.923225 2.467521 4.304864 5.312008 14 H 4.600365 3.715397 6.009947 4.930862 2.681504 15 S 4.653293 3.714883 5.846586 4.861344 3.016130 16 O 4.431140 4.711189 5.722024 5.285574 4.068301 17 O 4.824993 2.364028 5.521808 3.967040 1.934824 18 H 4.047506 4.988576 5.924597 5.574758 3.928049 19 H 4.924995 1.822158 5.567716 3.714431 1.087211 11 12 13 14 15 11 C 0.000000 12 H 2.682775 0.000000 13 H 4.608220 2.490388 0.000000 14 H 1.084933 3.690989 5.548822 0.000000 15 S 2.227043 4.068921 5.535493 2.540818 0.000000 16 O 2.961089 3.817511 5.109219 3.635928 1.432695 17 O 2.789646 4.792512 5.832226 2.771981 1.488369 18 H 1.083819 2.445550 4.760645 1.794803 2.730098 19 H 2.679882 4.919577 6.007375 2.111325 3.067039 16 17 18 19 16 O 0.000000 17 O 2.642466 0.000000 18 H 3.122854 3.664420 0.000000 19 H 4.342370 2.140977 3.714105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894910 0.8229128 0.6961661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3527758344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000107 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953864034727E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-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 0.000188400 -0.001133015 0.000784854 2 6 -0.002006823 0.000126124 0.001541923 3 6 0.000517710 -0.004027140 -0.001886915 4 6 0.001797852 0.000459803 -0.003161910 5 6 -0.000864077 0.001198778 0.001128246 6 6 0.000876925 0.001311340 -0.000409100 7 1 -0.001090350 -0.000676257 -0.000948797 8 1 -0.000029027 0.000091064 0.000043628 9 1 -0.000126909 -0.000026871 0.000080876 10 6 -0.016022587 -0.007222338 -0.009321812 11 6 -0.009671815 0.000502579 -0.009862887 12 1 -0.000024179 0.000068113 0.000020691 13 1 -0.000039100 0.000003039 0.000014814 14 1 0.000464065 -0.000261784 0.000428749 15 16 0.007084817 -0.001724690 0.012578117 16 8 0.001782516 0.001165126 0.000540399 17 8 0.016676439 0.009799661 0.008445460 18 1 -0.000262592 0.000007445 -0.000512672 19 1 0.000748733 0.000339024 0.000496337 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676439 RMS 0.004777118 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 = 0.000003866 at pt 69 Maximum DWI gradient std dev = 0.009344955 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06254 # 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 2.820365 0.153841 -0.741961 2 6 0 1.965127 1.182507 -0.471207 3 6 0 0.802517 0.985053 0.361097 4 6 0 0.537507 -0.323073 0.882401 5 6 0 1.465056 -1.386044 0.567124 6 6 0 2.560996 -1.154545 -0.212054 7 1 0 -0.111197 2.900978 -0.095197 8 1 0 3.701945 0.296024 -1.362774 9 1 0 2.141066 2.179421 -0.875130 10 6 0 -0.179864 1.986341 0.486127 11 6 0 -0.695361 -0.609721 1.501689 12 1 0 1.255046 -2.379200 0.961739 13 1 0 3.259676 -1.956023 -0.453470 14 1 0 -1.180941 0.126506 2.134212 15 16 0 -2.005007 -0.271084 -0.238421 16 8 0 -1.767024 -1.364703 -1.135485 17 8 0 -1.648203 1.178816 -0.390204 18 1 0 -0.895516 -1.619016 1.843494 19 1 0 -0.813295 2.066743 1.367071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364878 0.000000 3 C 2.445273 1.443392 0.000000 4 C 2.842084 2.477322 1.432893 0.000000 5 C 2.433478 2.815254 2.470527 1.445564 0.000000 6 C 1.435252 2.425702 2.828184 2.446157 1.364476 7 H 4.069290 2.721332 2.171140 3.430892 4.615388 8 H 1.087569 2.144127 3.442843 3.929091 3.399636 9 H 2.140597 1.089930 2.178643 3.452940 3.905077 10 C 3.723926 2.482664 1.408291 2.450520 3.753039 11 C 4.239967 3.765978 2.467365 1.409130 2.478607 12 H 3.430615 3.904268 3.447282 2.179178 1.089121 13 H 2.174338 3.395076 3.918044 3.444020 2.141762 14 H 4.927836 4.219133 2.795558 2.173066 3.427079 15 S 4.870147 4.234274 3.133607 2.779086 3.732743 16 O 4.848194 4.567111 3.789941 3.235386 3.653173 17 O 4.598088 3.614240 2.570608 2.941517 4.145765 18 H 4.861622 4.624894 3.444124 2.157944 2.693640 19 H 4.616351 3.446849 2.189267 2.787614 4.213376 6 7 8 9 10 6 C 0.000000 7 H 4.858142 0.000000 8 H 2.174873 4.788798 0.000000 9 H 3.425105 2.490306 2.494258 0.000000 10 C 4.226693 1.085916 4.619961 2.697594 0.000000 11 C 3.719893 3.900807 5.325581 4.633994 2.834897 12 H 2.140812 5.555539 4.306681 4.994011 4.619862 13 H 1.090322 5.922972 2.468633 4.304763 5.315591 14 H 4.598711 3.716492 6.008345 4.930145 2.679053 15 S 4.650761 3.697162 5.844234 4.858013 2.992003 16 O 4.430424 4.692547 5.720079 5.282213 4.046999 17 O 4.815981 2.327071 5.509020 3.949041 1.891050 18 H 4.048269 4.980364 5.923190 5.571344 3.918316 19 H 4.925056 1.824039 5.565509 3.710581 1.088009 11 12 13 14 15 11 C 0.000000 12 H 2.688250 0.000000 13 H 4.612753 2.490067 0.000000 14 H 1.085312 3.686094 5.545457 0.000000 15 S 2.204049 4.063555 5.531920 2.542941 0.000000 16 O 2.945021 3.815817 5.107105 3.641170 1.434351 17 O 2.772369 4.787074 5.823958 2.774593 1.500851 18 H 1.084237 2.445463 4.759751 1.792438 2.717032 19 H 2.682441 4.920238 6.007171 2.118534 3.076234 16 17 18 19 16 O 0.000000 17 O 2.653121 0.000000 18 H 3.114244 3.658388 0.000000 19 H 4.352839 2.138575 3.717332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962227 0.8255323 0.6976054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6197789379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125842422645E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-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=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-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 0.000313953 -0.001712280 0.001100826 2 6 -0.002681764 0.000264469 0.002288281 3 6 0.000875865 -0.005392638 -0.002756729 4 6 0.002619423 0.000381532 -0.004343496 5 6 -0.001194665 0.001665542 0.001632675 6 6 0.001315989 0.001844375 -0.000635157 7 1 -0.001397414 -0.000872150 -0.001208295 8 1 -0.000049828 0.000121310 0.000039674 9 1 -0.000166941 -0.000038751 0.000106332 10 6 -0.022571715 -0.010182376 -0.013059584 11 6 -0.013201036 0.000755155 -0.013392037 12 1 -0.000032205 0.000088140 0.000018052 13 1 -0.000063693 -0.000006022 0.000007852 14 1 0.000655389 -0.000349636 0.000620406 15 16 0.009169637 -0.003101880 0.017140521 16 8 0.002490478 0.001309400 0.000656251 17 8 0.023179405 0.014677144 0.011744056 18 1 -0.000328021 0.000014806 -0.000663818 19 1 0.001067143 0.000533859 0.000704192 ------------------------------------------------------------------- Cartesian Forces: Max 0.023179405 RMS 0.006655021 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 = 0.000001583 at pt 71 Maximum DWI gradient std dev = 0.005955576 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32821 # 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 2.820654 0.152302 -0.740987 2 6 0 1.962823 1.182771 -0.469157 3 6 0 0.803329 0.980337 0.358635 4 6 0 0.539863 -0.322789 0.878583 5 6 0 1.464026 -1.384601 0.568571 6 6 0 2.562174 -1.152918 -0.212622 7 1 0 -0.125268 2.892174 -0.107419 8 1 0 3.701358 0.297270 -1.362424 9 1 0 2.139407 2.179041 -0.874074 10 6 0 -0.199671 1.977379 0.474527 11 6 0 -0.706819 -0.609098 1.490062 12 1 0 1.254751 -2.378334 0.961878 13 1 0 3.259010 -1.956169 -0.453444 14 1 0 -1.174387 0.123359 2.141169 15 16 0 -2.002083 -0.272188 -0.232825 16 8 0 -1.765378 -1.363922 -1.135080 17 8 0 -1.632970 1.188745 -0.382489 18 1 0 -0.898808 -1.618868 1.836778 19 1 0 -0.803149 2.072699 1.375952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368076 0.000000 3 C 2.442214 1.438974 0.000000 4 C 2.837380 2.471423 1.427549 0.000000 5 C 2.432581 2.813730 2.464452 1.441399 0.000000 6 C 1.431635 2.424969 2.823233 2.443274 1.367432 7 H 4.072686 2.722690 2.175918 3.427913 4.612334 8 H 1.087584 2.145819 3.439069 3.924492 3.400454 9 H 2.142308 1.089813 2.177514 3.448115 3.903448 10 C 3.732391 2.489643 1.418990 2.449682 3.752285 11 C 4.242685 3.765146 2.467180 1.417778 2.482562 12 H 3.428691 3.902653 3.442144 2.177905 1.089033 13 H 2.172668 3.396070 3.913171 3.440347 2.143168 14 H 4.926257 4.216425 2.796998 2.175275 3.421729 15 S 4.867978 4.230040 3.128734 2.774757 3.727413 16 O 4.846229 4.563834 3.784836 3.233099 3.651288 17 O 4.586666 3.596842 2.555044 2.931934 4.137391 18 H 4.859662 4.621196 3.440646 2.160494 2.691880 19 H 4.615334 3.441947 2.192935 2.790953 4.212466 6 7 8 9 10 6 C 0.000000 7 H 4.857590 0.000000 8 H 2.173207 4.790786 0.000000 9 H 3.423185 2.495009 2.493840 0.000000 10 C 4.230688 1.086760 4.627654 2.707522 0.000000 11 C 3.725746 3.892178 5.328246 4.632910 2.824601 12 H 2.142534 5.552126 4.306638 4.992294 4.617910 13 H 1.090315 5.922795 2.469799 4.304695 5.319436 14 H 4.596858 3.717947 6.006521 4.929376 2.676781 15 S 4.648498 3.681216 5.842047 4.855065 2.968095 16 O 4.429803 4.675510 5.718081 5.279020 4.025737 17 O 4.807439 2.291397 5.496367 3.931052 1.846826 18 H 4.049142 4.972702 5.921825 5.568086 3.908645 19 H 4.924792 1.825226 5.562503 3.705747 1.088962 11 12 13 14 15 11 C 0.000000 12 H 2.693869 0.000000 13 H 4.617316 2.489661 0.000000 14 H 1.085842 3.681019 5.541792 0.000000 15 S 2.181641 4.058341 5.528432 2.545071 0.000000 16 O 2.929450 3.814111 5.104885 3.646242 1.435958 17 O 2.756164 4.782291 5.816097 2.777444 1.514255 18 H 1.084761 2.445416 4.758817 1.789958 2.704444 19 H 2.685952 4.921190 6.006630 2.126806 3.086115 16 17 18 19 16 O 0.000000 17 O 2.664588 0.000000 18 H 3.106104 3.653331 0.000000 19 H 4.363660 2.135906 3.721449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025843 0.8280513 0.6989359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8757157469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166261266550E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 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 0.000448132 -0.002271412 0.001428752 2 6 -0.003284746 0.000458918 0.003035216 3 6 0.001123521 -0.006453195 -0.003754803 4 6 0.003276889 0.000036451 -0.005418157 5 6 -0.001494423 0.002066284 0.002142692 6 6 0.001779990 0.002341404 -0.000837192 7 1 -0.001647781 -0.001034283 -0.001412942 8 1 -0.000073580 0.000151167 0.000031215 9 1 -0.000202020 -0.000047489 0.000127206 10 6 -0.028940777 -0.013170915 -0.016729473 11 6 -0.016407594 0.000961228 -0.016678706 12 1 -0.000032821 0.000100344 0.000013970 13 1 -0.000088310 -0.000017579 -0.000000898 14 1 0.000821434 -0.000443050 0.000758000 15 16 0.011030470 -0.004631615 0.021586513 16 8 0.003217177 0.001462898 0.000785516 17 8 0.029489535 0.019742342 0.014909594 18 1 -0.000403033 0.000015489 -0.000821280 19 1 0.001387937 0.000733013 0.000834776 ------------------------------------------------------------------- Cartesian Forces: Max 0.029489535 RMS 0.008480750 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 = 0.000003284 at pt 27 Maximum DWI gradient std dev = 0.004628727 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59390 # 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 2.820975 0.150718 -0.739987 2 6 0 1.960592 1.183128 -0.467034 3 6 0 0.804095 0.975948 0.355970 4 6 0 0.542114 -0.322859 0.874849 5 6 0 1.463009 -1.383206 0.570065 6 6 0 2.563427 -1.151302 -0.213198 7 1 0 -0.138341 2.883935 -0.118648 8 1 0 3.700707 0.298503 -1.362209 9 1 0 2.137823 2.178691 -0.873078 10 6 0 -0.219613 1.968255 0.462873 11 6 0 -0.717999 -0.608488 1.478666 12 1 0 1.254545 -2.377581 0.961968 13 1 0 3.258296 -1.956372 -0.453487 14 1 0 -1.167955 0.120044 2.147511 15 16 0 -1.999292 -0.273446 -0.227255 16 8 0 -1.763696 -1.363192 -1.134680 17 8 0 -1.617735 1.199161 -0.374798 18 1 0 -0.902117 -1.618783 1.830089 19 1 0 -0.792480 2.078991 1.383687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371361 0.000000 3 C 2.439247 1.434484 0.000000 4 C 2.832874 2.465913 1.422944 0.000000 5 C 2.431714 2.812336 2.458782 1.437107 0.000000 6 C 1.427969 2.424336 2.818580 2.440465 1.370474 7 H 4.076039 2.723902 2.180336 3.425432 4.609462 8 H 1.087626 2.147533 3.435321 3.920106 3.401341 9 H 2.144081 1.089692 2.176230 3.443731 3.901941 10 C 3.741054 2.496887 1.429713 2.449317 3.751666 11 C 4.245368 3.764370 2.467317 1.426206 2.486471 12 H 3.426754 3.901178 3.437483 2.176472 1.088956 13 H 2.170981 3.397157 3.908557 3.436639 2.144583 14 H 4.924444 4.213526 2.798424 2.177193 3.416148 15 S 4.865982 4.226084 3.124119 2.770526 3.722205 16 O 4.844267 4.560682 3.779837 3.230675 3.649408 17 O 4.575450 3.579551 2.539509 2.922860 4.129451 18 H 4.857761 4.617638 3.437560 2.162801 2.690163 19 H 4.613598 3.436153 2.195896 2.794448 4.211415 6 7 8 9 10 6 C 0.000000 7 H 4.857122 0.000000 8 H 2.171536 4.792619 0.000000 9 H 3.421321 2.499491 2.493383 0.000000 10 C 4.234857 1.087769 4.635505 2.717821 0.000000 11 C 3.731595 3.883868 5.330869 4.631930 2.814219 12 H 2.144281 5.549001 4.306614 4.990709 4.616116 13 H 1.090284 5.922654 2.471025 4.304679 5.323369 14 H 4.594832 3.719499 6.004486 4.928504 2.674554 15 S 4.646421 3.666605 5.839969 4.852400 2.944275 16 O 4.429224 4.659634 5.716004 5.275910 4.004361 17 O 4.799261 2.256697 5.483793 3.913051 1.802205 18 H 4.050130 4.965420 5.920536 5.564994 3.898965 19 H 4.924119 1.825608 5.558670 3.699947 1.090109 11 12 13 14 15 11 C 0.000000 12 H 2.699555 0.000000 13 H 4.621788 2.489166 0.000000 14 H 1.086542 3.675888 5.537905 0.000000 15 S 2.159659 4.053281 5.525003 2.546658 0.000000 16 O 2.914213 3.812440 5.102578 3.650708 1.437523 17 O 2.740885 4.778077 5.808550 2.780079 1.528374 18 H 1.085400 2.445527 4.757912 1.787441 2.691911 19 H 2.690188 4.922315 6.005676 2.135856 3.096044 16 17 18 19 16 O 0.000000 17 O 2.676636 0.000000 18 H 3.097983 3.648896 0.000000 19 H 4.374249 2.132467 3.726234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086933 0.8305113 0.7001869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1274815179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215668605740E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563654 -0.002676702 0.001738403 2 6 -0.003719221 0.000675168 0.003663479 3 6 0.001072481 -0.006999493 -0.004789300 4 6 0.003542566 -0.000570386 -0.006238481 5 6 -0.001689302 0.002321940 0.002577748 6 6 0.002193074 0.002710534 -0.000950808 7 1 -0.001816733 -0.001149289 -0.001547554 8 1 -0.000096581 0.000178992 0.000022594 9 1 -0.000227888 -0.000050104 0.000143306 10 6 -0.034210479 -0.015886780 -0.019891803 11 6 -0.018851088 0.001075872 -0.019415331 12 1 -0.000022772 0.000102342 0.000011805 13 1 -0.000107806 -0.000029268 -0.000008272 14 1 0.000924505 -0.000530050 0.000801632 15 16 0.012576024 -0.006007881 0.025544179 16 8 0.003904260 0.001694298 0.000943362 17 8 0.034805997 0.024239715 0.017534949 18 1 -0.000493534 0.000006934 -0.000984987 19 1 0.001652842 0.000894157 0.000845082 ------------------------------------------------------------------- Cartesian Forces: Max 0.034805997 RMS 0.010025927 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 = 0.000005430 at pt 28 Maximum DWI gradient std dev = 0.003867212 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85959 # 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 2.821311 0.149163 -0.738949 2 6 0 1.958449 1.183561 -0.464874 3 6 0 0.804644 0.971955 0.353070 4 6 0 0.544105 -0.323317 0.871207 5 6 0 1.462042 -1.381890 0.571584 6 6 0 2.564729 -1.149729 -0.213734 7 1 0 -0.150597 2.876119 -0.129105 8 1 0 3.700004 0.299756 -1.362071 9 1 0 2.136299 2.178390 -0.872112 10 6 0 -0.239561 1.958897 0.451132 11 6 0 -0.728884 -0.607919 1.467365 12 1 0 1.254467 -2.376944 0.962047 13 1 0 3.257568 -1.956614 -0.453561 14 1 0 -1.161878 0.116577 2.152979 15 16 0 -1.996562 -0.274801 -0.221625 16 8 0 -1.761954 -1.362432 -1.134255 17 8 0 -1.602487 1.209938 -0.367135 18 1 0 -0.905663 -1.618804 1.823142 19 1 0 -0.781579 2.085381 1.390031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374637 0.000000 3 C 2.436481 1.430062 0.000000 4 C 2.828694 2.460928 1.419181 0.000000 5 C 2.430892 2.811085 2.453671 1.432815 0.000000 6 C 1.424362 2.423817 2.814375 2.437822 1.373515 7 H 4.079269 2.724990 2.184221 3.423394 4.606757 8 H 1.087686 2.149206 3.431715 3.916051 3.402268 9 H 2.145865 1.089568 2.174825 3.439881 3.900573 10 C 3.749716 2.504289 1.440151 2.449305 3.751109 11 C 4.247927 3.763603 2.467663 1.434191 2.490303 12 H 3.424852 3.899858 3.433412 2.174914 1.088891 13 H 2.169346 3.398313 3.904356 3.433009 2.145960 14 H 4.922409 4.210469 2.799742 2.178720 3.410450 15 S 4.864080 4.222334 3.119524 2.766157 3.717091 16 O 4.842263 4.557582 3.774775 3.227932 3.647522 17 O 4.564371 3.562375 2.523809 2.914141 4.121905 18 H 4.855961 4.614261 3.434864 2.164785 2.688597 19 H 4.611108 3.429535 2.197979 2.797935 4.210185 6 7 8 9 10 6 C 0.000000 7 H 4.856708 0.000000 8 H 2.169915 4.794266 0.000000 9 H 3.419560 2.503753 2.492890 0.000000 10 C 4.239062 1.088983 4.643342 2.728344 0.000000 11 C 3.737317 3.875778 5.333351 4.630977 2.803696 12 H 2.145998 5.546124 4.306611 4.989273 4.614399 13 H 1.090232 5.922513 2.472315 4.304728 5.327251 14 H 4.592653 3.720977 6.002252 4.927497 2.672283 15 S 4.644453 3.653005 5.837945 4.849930 2.920456 16 O 4.428633 4.644579 5.713822 5.272810 3.982758 17 O 4.791373 2.222791 5.471265 3.895051 1.757290 18 H 4.051237 4.958400 5.919343 5.562069 3.889223 19 H 4.922985 1.825152 5.554018 3.693232 1.091474 11 12 13 14 15 11 C 0.000000 12 H 2.705268 0.000000 13 H 4.626092 2.488581 0.000000 14 H 1.087403 3.670789 5.533866 0.000000 15 S 2.137910 4.048367 5.521609 2.547277 0.000000 16 O 2.899129 3.810842 5.100196 3.654240 1.439054 17 O 2.726385 4.774373 5.801263 2.782185 1.543023 18 H 1.086148 2.445899 4.757098 1.784933 2.679082 19 H 2.694925 4.923515 6.004270 2.145438 3.105491 16 17 18 19 16 O 0.000000 17 O 2.689050 0.000000 18 H 3.089524 3.644813 0.000000 19 H 4.384127 2.127891 3.731483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146642 0.8329489 0.7013842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3810102450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272028708326E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642486 -0.002849027 0.002010157 2 6 -0.003942155 0.000877848 0.004097366 3 6 0.000646477 -0.007022416 -0.005763260 4 6 0.003335914 -0.001336616 -0.006764158 5 6 -0.001740087 0.002394261 0.002885550 6 6 0.002502237 0.002904771 -0.000939883 7 1 -0.001889036 -0.001209541 -0.001609049 8 1 -0.000115430 0.000203617 0.000017918 9 1 -0.000242387 -0.000045537 0.000156162 10 6 -0.037723416 -0.018036845 -0.022212572 11 6 -0.020336305 0.001073042 -0.021444318 12 1 -0.000001517 0.000094428 0.000014426 13 1 -0.000118374 -0.000038555 -0.000011652 14 1 0.000948215 -0.000601383 0.000744742 15 16 0.013776663 -0.007020562 0.028788919 16 8 0.004512614 0.002046318 0.001137038 17 8 0.038520092 0.027588016 0.019307759 18 1 -0.000597126 -0.000011677 -0.001147745 19 1 0.001821134 0.000989856 0.000732601 ------------------------------------------------------------------- Cartesian Forces: Max 0.038520092 RMS 0.011132249 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 = 0.000006592 at pt 28 Maximum DWI gradient std dev = 0.003247949 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12528 # 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 2.821653 0.147694 -0.737857 2 6 0 1.956397 1.184059 -0.462701 3 6 0 0.804845 0.968357 0.349905 4 6 0 0.545729 -0.324160 0.867628 5 6 0 1.461154 -1.380676 0.573116 6 6 0 2.566068 -1.148214 -0.214193 7 1 0 -0.162116 2.868646 -0.138960 8 1 0 3.699261 0.301058 -1.361957 9 1 0 2.134828 2.178158 -0.871139 10 6 0 -0.259380 1.949290 0.439292 11 6 0 -0.739509 -0.607421 1.456015 12 1 0 1.254553 -2.376427 0.962159 13 1 0 3.256856 -1.956877 -0.453634 14 1 0 -1.156311 0.112954 2.157416 15 16 0 -1.993828 -0.276212 -0.215846 16 8 0 -1.760120 -1.361563 -1.133779 17 8 0 -1.587253 1.220967 -0.359526 18 1 0 -0.909613 -1.618971 1.815715 19 1 0 -0.770679 2.091688 1.394844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377835 0.000000 3 C 2.433974 1.425808 0.000000 4 C 2.824900 2.456519 1.416255 0.000000 5 C 2.430129 2.809990 2.449187 1.428623 0.000000 6 C 1.420889 2.423417 2.810691 2.435400 1.376492 7 H 4.082295 2.725939 2.187488 3.421736 4.604215 8 H 1.087757 2.150796 3.428323 3.912379 3.403213 9 H 2.147621 1.089446 2.173343 3.436588 3.899359 10 C 3.758217 2.511741 1.450102 2.449540 3.750576 11 C 4.250312 3.762815 2.468113 1.441621 2.494063 12 H 3.423017 3.898701 3.429966 2.173285 1.088834 13 H 2.167812 3.399522 3.900644 3.429535 2.147271 14 H 4.920164 4.207283 2.800882 2.179808 3.404711 15 S 4.862206 4.218721 3.114738 2.761442 3.712034 16 O 4.840171 4.554452 3.769468 3.224713 3.645608 17 O 4.553406 3.545344 2.507835 2.905673 4.114748 18 H 4.854295 4.611091 3.432525 2.166431 2.687260 19 H 4.607861 3.422165 2.199102 2.801287 4.208756 6 7 8 9 10 6 C 0.000000 7 H 4.856317 0.000000 8 H 2.168381 4.795671 0.000000 9 H 3.417937 2.507750 2.492360 0.000000 10 C 4.243198 1.090437 4.651022 2.738949 0.000000 11 C 3.742845 3.867864 5.335633 4.630000 2.793030 12 H 2.147646 5.543483 4.306627 4.987996 4.612723 13 H 1.090163 5.922336 2.473670 4.304855 5.330983 14 H 4.590335 3.722312 5.999828 4.926337 2.669937 15 S 4.642525 3.640222 5.835929 4.847591 2.896615 16 O 4.427985 4.630114 5.711498 5.269651 3.960874 17 O 4.783745 2.189637 5.458784 3.877092 1.712253 18 H 4.052468 4.951587 5.918262 5.559315 3.879411 19 H 4.921367 1.823888 5.548574 3.685665 1.093061 11 12 13 14 15 11 C 0.000000 12 H 2.711007 0.000000 13 H 4.630197 2.487912 0.000000 14 H 1.088406 3.665777 5.529722 0.000000 15 S 2.116160 4.043584 5.518229 2.546617 0.000000 16 O 2.883992 3.809350 5.097748 3.656604 1.440558 17 O 2.712538 4.771158 5.794216 2.783594 1.558042 18 H 1.086992 2.446612 4.756426 1.782466 2.665664 19 H 2.699982 4.924717 6.002399 2.155369 3.114060 16 17 18 19 16 O 0.000000 17 O 2.701632 0.000000 18 H 3.080444 3.640895 0.000000 19 H 4.392935 2.121971 3.737034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206006 0.8353949 0.7025474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6409800354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332676257855E-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=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679172 -0.002774420 0.002236933 2 6 -0.003963259 0.001041423 0.004312611 3 6 -0.000107358 -0.006657371 -0.006602568 4 6 0.002710930 -0.002127675 -0.007040223 5 6 -0.001648288 0.002286151 0.003048882 6 6 0.002686526 0.002924475 -0.000799735 7 1 -0.001858096 -0.001210820 -0.001602421 8 1 -0.000127788 0.000224224 0.000020169 9 1 -0.000245275 -0.000034398 0.000167967 10 6 -0.039123560 -0.019352647 -0.023478209 11 6 -0.020881963 0.000942776 -0.022730130 12 1 0.000029255 0.000078825 0.000023567 13 1 -0.000117953 -0.000043301 -0.000009389 14 1 0.000896174 -0.000652815 0.000606285 15 16 0.014623632 -0.007590696 0.031229714 16 8 0.005025953 0.002528445 0.001364321 17 8 0.040249477 0.029445244 0.020023159 18 1 -0.000704855 -0.000039646 -0.001298344 19 1 0.001877275 0.001012225 0.000527413 ------------------------------------------------------------------- Cartesian Forces: Max 0.040249477 RMS 0.011717508 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 = 0.000007093 at pt 19 Maximum DWI gradient std dev = 0.002860687 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39098 # 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 2.821995 0.146354 -0.736687 2 6 0 1.954425 1.184614 -0.460522 3 6 0 0.804599 0.965097 0.346429 4 6 0 0.546913 -0.325375 0.864042 5 6 0 1.460362 -1.379582 0.574661 6 6 0 2.567438 -1.146763 -0.214542 7 1 0 -0.172892 2.861489 -0.148357 8 1 0 3.698487 0.302443 -1.361809 9 1 0 2.133400 2.178011 -0.870112 10 6 0 -0.278917 1.939478 0.427366 11 6 0 -0.749958 -0.607027 1.444450 12 1 0 1.254839 -2.376030 0.962345 13 1 0 3.256194 -1.957142 -0.453671 14 1 0 -1.151359 0.109145 2.160729 15 16 0 -1.991028 -0.277659 -0.209811 16 8 0 -1.758150 -1.360509 -1.133222 17 8 0 -1.572102 1.232152 -0.352028 18 1 0 -0.914107 -1.619327 1.807608 19 1 0 -0.759943 2.097790 1.398075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380916 0.000000 3 C 2.431742 1.421780 0.000000 4 C 2.821500 2.452677 1.414087 0.000000 5 C 2.429436 2.809057 2.445329 1.424599 0.000000 6 C 1.417598 2.423140 2.807533 2.433216 1.379370 7 H 4.085027 2.726690 2.190115 3.420405 4.601843 8 H 1.087832 2.152277 3.425169 3.909090 3.404163 9 H 2.149325 1.089328 2.171830 3.433827 3.898309 10 C 3.766426 2.519123 1.459443 2.449947 3.750059 11 C 4.252504 3.761992 2.468576 1.448474 2.497777 12 H 3.421273 3.897711 3.427127 2.171637 1.088782 13 H 2.166408 3.400777 3.897430 3.426257 2.148501 14 H 4.917718 4.203984 2.801805 2.180443 3.398972 15 S 4.860306 4.215175 3.109562 2.756190 3.706983 16 O 4.837934 4.551196 3.763707 3.220852 3.643631 17 O 4.542577 3.528515 2.491559 2.897402 4.108010 18 H 4.852785 4.608142 3.430487 2.167766 2.686213 19 H 4.603868 3.414098 2.199260 2.804424 4.207123 6 7 8 9 10 6 C 0.000000 7 H 4.855911 0.000000 8 H 2.166954 4.796745 0.000000 9 H 3.416472 2.511385 2.491791 0.000000 10 C 4.247194 1.092155 4.658409 2.749476 0.000000 11 C 3.748157 3.860135 5.337686 4.628973 2.782270 12 H 2.149203 5.541090 4.306660 4.986888 4.611097 13 H 1.090084 5.922082 2.475088 4.305065 5.334500 14 H 4.587882 3.723529 5.997220 4.925022 2.667550 15 S 4.640579 3.628174 5.833884 4.845330 2.872806 16 O 4.427230 4.616088 5.708988 5.266357 3.938716 17 O 4.776392 2.157315 5.446386 3.859249 1.667361 18 H 4.053833 4.944988 5.917299 5.556731 3.869577 19 H 4.919260 1.821899 5.542367 3.677301 1.094863 11 12 13 14 15 11 C 0.000000 12 H 2.716801 0.000000 13 H 4.634105 2.487165 0.000000 14 H 1.089532 3.660875 5.525501 0.000000 15 S 2.094115 4.038906 5.514841 2.544429 0.000000 16 O 2.868550 3.807990 5.095234 3.657621 1.442042 17 O 2.699228 4.768453 5.787432 2.784262 1.573294 18 H 1.087925 2.447733 4.755935 1.780056 2.651379 19 H 2.705234 4.925878 6.000067 2.165539 3.121479 16 17 18 19 16 O 0.000000 17 O 2.714179 0.000000 18 H 3.070485 3.637020 0.000000 19 H 4.400423 2.114661 3.742786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266001 0.8378775 0.7036908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9110337272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394666128450E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676488 -0.002481639 0.002419796 2 6 -0.003818501 0.001149659 0.004317872 3 6 -0.001065698 -0.006083393 -0.007260598 4 6 0.001786107 -0.002831885 -0.007145161 5 6 -0.001440526 0.002025385 0.003072923 6 6 0.002747862 0.002798272 -0.000544665 7 1 -0.001724012 -0.001151020 -0.001535839 8 1 -0.000132096 0.000240285 0.000031138 9 1 -0.000237392 -0.000018130 0.000180796 10 6 -0.038257703 -0.019596530 -0.023557488 11 6 -0.020609958 0.000686282 -0.023296405 12 1 0.000066611 0.000058362 0.000040097 13 1 -0.000105769 -0.000041912 -0.000000480 14 1 0.000783673 -0.000684691 0.000415721 15 16 0.015093572 -0.007736108 0.032847062 16 8 0.005444730 0.003125405 0.001615025 17 8 0.039771196 0.029649642 0.019550280 18 1 -0.000804875 -0.000076181 -0.001424919 19 1 0.001826291 0.000968199 0.000274844 ------------------------------------------------------------------- Cartesian Forces: Max 0.039771196 RMS 0.011749463 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= -0.0024176129 Current lowest Hessian eigenvalue = 0.0002550792 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007308 at pt 19 Maximum DWI gradient std dev = 0.002621373 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65667 # 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 2.822336 0.145176 -0.735400 2 6 0 1.952511 1.185222 -0.458332 3 6 0 0.803823 0.962078 0.342571 4 6 0 0.547595 -0.326957 0.860337 5 6 0 1.459681 -1.378625 0.576226 6 6 0 2.568847 -1.145368 -0.214742 7 1 0 -0.182842 2.854667 -0.157422 8 1 0 3.697697 0.303950 -1.361562 9 1 0 2.132009 2.177970 -0.868968 10 6 0 -0.297964 1.929574 0.415390 11 6 0 -0.760368 -0.606784 1.432451 12 1 0 1.255374 -2.375754 0.962663 13 1 0 3.255625 -1.957382 -0.453630 14 1 0 -1.147093 0.105073 2.162860 15 16 0 -1.988100 -0.279138 -0.203375 16 8 0 -1.755980 -1.359177 -1.132551 17 8 0 -1.557156 1.243400 -0.344744 18 1 0 -0.919287 -1.619940 1.798593 19 1 0 -0.749459 2.103624 1.399741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383856 0.000000 3 C 2.429762 1.417999 0.000000 4 C 2.818463 2.449360 1.412567 0.000000 5 C 2.428819 2.808292 2.442055 1.420783 0.000000 6 C 1.414513 2.422985 2.804859 2.431266 1.382133 7 H 4.087358 2.727146 2.192121 3.419372 4.599661 8 H 1.087908 2.153634 3.422237 3.906152 3.405114 9 H 2.150964 1.089216 2.170322 3.431548 3.897433 10 C 3.774210 2.526279 1.468089 2.450485 3.749581 11 C 4.254503 3.761124 2.468980 1.454780 2.501495 12 H 3.419632 3.896893 3.424841 2.170021 1.088734 13 H 2.165152 3.402071 3.894677 3.423189 2.149646 14 H 4.915067 4.200585 2.802496 2.180638 3.393234 15 S 4.858332 4.211623 3.103790 2.750185 3.701870 16 O 4.835472 4.547686 3.757234 3.216138 3.641534 17 O 4.531960 3.511986 2.475029 2.889328 4.101768 18 H 4.851443 4.605417 3.428692 2.168841 2.685498 19 H 4.599137 3.405369 2.198504 2.807316 4.205298 6 7 8 9 10 6 C 0.000000 7 H 4.855446 0.000000 8 H 2.165645 4.797363 0.000000 9 H 3.415174 2.514508 2.491181 0.000000 10 C 4.250992 1.094150 4.665353 2.759717 0.000000 11 C 3.753264 3.852646 5.339503 4.627875 2.771524 12 H 2.150662 5.538986 4.306713 4.985957 4.609579 13 H 1.089999 5.921706 2.476568 4.305363 5.337753 14 H 4.585282 3.724749 5.994422 4.923555 2.665235 15 S 4.638562 3.616878 5.831782 4.843108 2.849182 16 O 4.426310 4.602404 5.706228 5.262827 3.916352 17 O 4.769383 2.126032 5.434148 3.841636 1.623023 18 H 4.055344 4.938670 5.916458 5.554315 3.859837 19 H 4.916672 1.819307 5.535415 3.668164 1.096854 11 12 13 14 15 11 C 0.000000 12 H 2.722714 0.000000 13 H 4.637846 2.486348 0.000000 14 H 1.090777 3.656067 5.521201 0.000000 15 S 2.071377 4.034299 5.511422 2.540468 0.000000 16 O 2.852468 3.806784 5.092638 3.657117 1.443514 17 O 2.686349 4.766331 5.780979 2.784244 1.588653 18 H 1.088945 2.449323 4.755656 1.777711 2.635904 19 H 2.710627 4.926989 5.997286 2.175929 3.127581 16 17 18 19 16 O 0.000000 17 O 2.726459 0.000000 18 H 3.059356 3.633110 0.000000 19 H 4.406424 2.106083 3.748713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327634 0.8404259 0.7048240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1941029311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454973883227E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-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 0.000642313 -0.002017714 0.002561975 2 6 -0.003545596 0.001191690 0.004132982 3 6 -0.002077218 -0.005454857 -0.007707813 4 6 0.000687600 -0.003380913 -0.007153238 5 6 -0.001152679 0.001648023 0.002970840 6 6 0.002698976 0.002563897 -0.000195427 7 1 -0.001492025 -0.001030043 -0.001417809 8 1 -0.000127153 0.000251294 0.000051896 9 1 -0.000219760 0.000001694 0.000196256 10 6 -0.035085129 -0.018571209 -0.022369114 11 6 -0.019652210 0.000310034 -0.023171455 12 1 0.000107247 0.000035892 0.000064217 13 1 -0.000081622 -0.000033174 0.000016032 14 1 0.000630020 -0.000700207 0.000203030 15 16 0.015128864 -0.007522686 0.033634184 16 8 0.005778283 0.003807380 0.001872298 17 8 0.036959474 0.028148499 0.017805681 18 1 -0.000884627 -0.000120492 -0.001516599 19 1 0.001685240 0.000872890 0.000022065 ------------------------------------------------------------------- Cartesian Forces: Max 0.036959474 RMS 0.011224596 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002559445 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92234 # 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 2.822679 0.144198 -0.733939 2 6 0 1.950623 1.185883 -0.456114 3 6 0 0.802432 0.959162 0.338205 4 6 0 0.547689 -0.328933 0.856338 5 6 0 1.459119 -1.377824 0.577831 6 6 0 2.570319 -1.144012 -0.214741 7 1 0 -0.191779 2.848258 -0.166285 8 1 0 3.696912 0.305637 -1.361122 9 1 0 2.130647 2.178064 -0.867613 10 6 0 -0.316201 1.919792 0.403437 11 6 0 -0.770938 -0.606761 1.419713 12 1 0 1.256224 -2.375605 0.963193 13 1 0 3.255208 -1.957553 -0.453445 14 1 0 -1.143575 0.100593 2.163741 15 16 0 -1.984974 -0.280663 -0.196327 16 8 0 -1.753506 -1.357436 -1.131718 17 8 0 -1.542632 1.254606 -0.337851 18 1 0 -0.925328 -1.620919 1.788354 19 1 0 -0.739237 2.109186 1.399901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386642 0.000000 3 C 2.427974 1.414458 0.000000 4 C 2.815744 2.446513 1.411575 0.000000 5 C 2.428289 2.807706 2.439295 1.417195 0.000000 6 C 1.411643 2.422951 2.802591 2.429526 1.384776 7 H 4.089147 2.727156 2.193547 3.418642 4.597710 8 H 1.087982 2.154854 3.419477 3.903513 3.406068 9 H 2.152531 1.089111 2.168843 3.429694 3.896742 10 C 3.781392 2.532972 1.475942 2.451161 3.749193 11 C 4.256317 3.760212 2.469264 1.460601 2.505285 12 H 3.418105 3.896257 3.423040 2.168480 1.088686 13 H 2.164051 3.403401 3.892306 3.420321 2.150710 14 H 4.912191 4.197089 2.802974 2.180405 3.387453 15 S 4.856240 4.207989 3.097179 2.743140 3.696601 16 O 4.832660 4.543730 3.749682 3.210246 3.639221 17 O 4.521706 3.495932 2.458386 2.881514 4.096177 18 H 4.850273 4.602919 3.427083 2.169714 2.685153 19 H 4.593658 3.395972 2.196928 2.809993 4.203309 6 7 8 9 10 6 C 0.000000 7 H 4.854869 0.000000 8 H 2.164459 4.797340 0.000000 9 H 3.414051 2.516880 2.490526 0.000000 10 C 4.254531 1.096409 4.671642 2.769358 0.000000 11 C 3.758201 3.845513 5.341085 4.626695 2.760992 12 H 2.152021 5.537253 4.306792 4.985215 4.608284 13 H 1.089909 5.921148 2.478106 4.305752 5.340694 14 H 4.582491 3.726205 5.991412 4.921943 2.663213 15 S 4.636422 3.606466 5.829607 4.840899 2.826044 16 O 4.425139 4.588999 5.703112 5.258913 3.893941 17 O 4.762865 2.096179 5.422217 3.824448 1.579909 18 H 4.057015 4.932773 5.915734 5.552064 3.850411 19 H 4.913606 1.816281 5.527698 3.658223 1.098985 11 12 13 14 15 11 C 0.000000 12 H 2.728846 0.000000 13 H 4.641466 2.485472 0.000000 14 H 1.092148 3.651288 5.516785 0.000000 15 S 2.047391 4.029718 5.507956 2.534409 0.000000 16 O 2.835270 3.805757 5.089932 3.654848 1.444983 17 O 2.673805 4.764949 5.774997 2.783695 1.603979 18 H 1.090068 2.451450 4.755614 1.775429 2.618796 19 H 2.716204 4.928075 5.994067 2.186638 3.132281 16 17 18 19 16 O 0.000000 17 O 2.738149 0.000000 18 H 3.046657 3.629112 0.000000 19 H 4.410817 2.096552 3.754891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392078 0.8430748 0.7059523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4925325435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510633272905E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-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=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588536 -0.001434651 0.002664220 2 6 -0.003169699 0.001157982 0.003774534 3 6 -0.002989034 -0.004873979 -0.007917224 4 6 -0.000473830 -0.003745412 -0.007118009 5 6 -0.000821271 0.001188735 0.002753436 6 6 0.002555644 0.002257771 0.000227790 7 1 -0.001172898 -0.000851212 -0.001255846 8 1 -0.000111442 0.000256416 0.000083213 9 1 -0.000192992 0.000023580 0.000215288 10 6 -0.029671170 -0.016151885 -0.019889357 11 6 -0.018099127 -0.000178580 -0.022348472 12 1 0.000147784 0.000013917 0.000095602 13 1 -0.000045239 -0.000016115 0.000041664 14 1 0.000455035 -0.000703987 -0.000004706 15 16 0.014625401 -0.007026863 0.033551742 16 8 0.006038373 0.004534792 0.002111736 17 8 0.031790684 0.024976892 0.014766767 18 1 -0.000930930 -0.000172231 -0.001562679 19 1 0.001476175 0.000744828 -0.000189700 ------------------------------------------------------------------- Cartesian Forces: Max 0.033551742 RMS 0.010169112 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 = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002784281 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18798 # 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 2.823038 0.143473 -0.732203 2 6 0 1.948727 1.186594 -0.453849 3 6 0 0.800305 0.956159 0.333130 4 6 0 0.547049 -0.331389 0.851764 5 6 0 1.458691 -1.377217 0.579501 6 6 0 2.571895 -1.142663 -0.214446 7 1 0 -0.199349 2.842423 -0.175083 8 1 0 3.696180 0.307594 -1.360333 9 1 0 2.129320 2.178343 -0.865891 10 6 0 -0.333073 1.910523 0.391660 11 6 0 -0.781926 -0.607085 1.405810 12 1 0 1.257500 -2.375592 0.964070 13 1 0 3.255057 -1.957583 -0.452991 14 1 0 -1.140882 0.095434 2.163263 15 16 0 -1.981576 -0.282271 -0.188342 16 8 0 -1.750544 -1.355078 -1.130655 17 8 0 -1.528932 1.265610 -0.331670 18 1 0 -0.932464 -1.622461 1.776412 19 1 0 -0.729214 2.114542 1.398637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389245 0.000000 3 C 2.426281 1.411137 0.000000 4 C 2.813285 2.444094 1.410992 0.000000 5 C 2.427861 2.807325 2.436969 1.413852 0.000000 6 C 1.409004 2.423033 2.800611 2.427957 1.387296 7 H 4.090175 2.726483 2.194443 3.418275 4.596070 8 H 1.088053 2.155910 3.416803 3.901115 3.407036 9 H 2.154022 1.089017 2.167409 3.428217 3.896268 10 C 3.787686 2.538812 1.482829 2.452035 3.748991 11 C 4.257958 3.759266 2.469379 1.465998 2.509235 12 H 3.416715 3.895826 3.421649 2.167054 1.088634 13 H 2.163108 3.404753 3.890203 3.417631 2.151695 14 H 4.909042 4.193517 2.803292 2.179752 3.381536 15 S 4.854004 4.204204 3.089418 2.734625 3.691060 16 O 4.829294 4.539028 3.740497 3.202633 3.636525 17 O 4.512124 3.480702 2.441939 2.874129 4.091536 18 H 4.849274 4.600663 3.425614 2.170437 2.685212 19 H 4.587383 3.385876 2.194672 2.812560 4.201225 6 7 8 9 10 6 C 0.000000 7 H 4.854097 0.000000 8 H 2.163404 4.796386 0.000000 9 H 3.413112 2.518117 2.489824 0.000000 10 C 4.257716 1.098871 4.676937 2.777866 0.000000 11 C 3.763003 3.838975 5.342436 4.625428 2.751058 12 H 2.153288 5.536043 4.306912 4.984691 4.607424 13 H 1.089820 5.920322 2.479694 4.306234 5.343253 14 H 4.579422 3.728310 5.988147 4.920214 2.661894 15 S 4.634118 3.597252 5.827384 4.838714 2.803981 16 O 4.423578 4.575844 5.699477 5.254380 3.871798 17 O 4.757132 2.068490 5.410891 3.808055 1.539221 18 H 4.058848 4.927573 5.915117 5.549989 3.841716 19 H 4.910065 1.813054 5.519156 3.647378 1.101160 11 12 13 14 15 11 C 0.000000 12 H 2.735327 0.000000 13 H 4.645021 2.484557 0.000000 14 H 1.093671 3.646406 5.512163 0.000000 15 S 2.021382 4.025129 5.504455 2.525762 0.000000 16 O 2.816269 3.804951 5.087070 3.650421 1.446459 17 O 2.661549 4.764610 5.769770 2.782910 1.619063 18 H 1.091327 2.454190 4.755825 1.773205 2.599423 19 H 2.722147 4.929218 5.990421 2.197936 3.135543 16 17 18 19 16 O 0.000000 17 O 2.748726 0.000000 18 H 3.031796 3.625015 0.000000 19 H 4.413468 2.086672 3.761544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460773 0.8458650 0.7070723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8074876479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558968313498E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533982 -0.000789455 0.002720915 2 6 -0.002699362 0.001038801 0.003250444 3 6 -0.003654841 -0.004385380 -0.007850683 4 6 -0.001596655 -0.003920631 -0.007067065 5 6 -0.000483216 0.000678636 0.002423437 6 6 0.002335088 0.001912052 0.000705903 7 1 -0.000787584 -0.000625099 -0.001057488 8 1 -0.000082483 0.000253977 0.000125738 9 1 -0.000156932 0.000045914 0.000237578 10 6 -0.022317192 -0.012379765 -0.016230476 11 6 -0.015977611 -0.000773895 -0.020752258 12 1 0.000184492 -0.000005461 0.000132964 13 1 0.000004103 0.000009989 0.000079078 14 1 0.000279480 -0.000700875 -0.000180936 15 16 0.013419437 -0.006308463 0.032486568 16 8 0.006233359 0.005254792 0.002296535 17 8 0.024472221 0.020322639 0.010559556 18 1 -0.000928146 -0.000231642 -0.001550051 19 1 0.001221860 0.000603867 -0.000329758 ------------------------------------------------------------------- Cartesian Forces: Max 0.032486568 RMS 0.008670813 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 = 0.000007040 at pt 29 Maximum DWI gradient std dev = 0.003413579 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45347 # 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 2.823448 0.143094 -0.730036 2 6 0 1.946801 1.187339 -0.451536 3 6 0 0.797284 0.952815 0.327040 4 6 0 0.545411 -0.334493 0.846160 5 6 0 1.458424 -1.376885 0.581252 6 6 0 2.573644 -1.141279 -0.213685 7 1 0 -0.204884 2.837488 -0.183930 8 1 0 3.695632 0.309942 -1.358897 9 1 0 2.128068 2.178889 -0.863545 10 6 0 -0.347547 1.902493 0.380371 11 6 0 -0.793586 -0.608000 1.390251 12 1 0 1.259389 -2.375744 0.965526 13 1 0 3.255406 -1.957325 -0.451997 14 1 0 -1.139125 0.089114 2.161286 15 16 0 -1.977868 -0.284013 -0.178961 16 8 0 -1.746785 -1.351755 -1.129262 17 8 0 -1.516854 1.276098 -0.326791 18 1 0 -0.940940 -1.624944 1.762105 19 1 0 -0.719314 2.119833 1.396037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391588 0.000000 3 C 2.424541 1.408038 0.000000 4 C 2.811039 2.442106 1.410705 0.000000 5 C 2.427572 2.807206 2.435001 1.410797 0.000000 6 C 1.406639 2.423213 2.798762 2.426500 1.389659 7 H 4.090084 2.724767 2.194863 3.418405 4.594892 8 H 1.088122 2.156743 3.414102 3.898906 3.408030 9 H 2.155421 1.088936 2.166042 3.427096 3.896074 10 C 3.792585 2.543138 1.488413 2.453251 3.749160 11 C 4.259424 3.758343 2.469297 1.470970 2.513405 12 H 3.415517 3.895659 3.420600 2.165806 1.088577 13 H 2.162326 3.406076 3.888210 3.415094 2.152594 14 H 4.905573 4.189973 2.803590 2.178683 3.375339 15 S 4.851675 4.200263 3.080138 2.724033 3.685159 16 O 4.825037 4.533088 3.728826 3.192377 3.633160 17 O 4.503835 3.467037 2.426364 2.867534 4.088415 18 H 4.848438 4.598716 3.424277 2.171050 2.685683 19 H 4.580267 3.375091 2.191975 2.815247 4.199221 6 7 8 9 10 6 C 0.000000 7 H 4.853008 0.000000 8 H 2.162500 4.794066 0.000000 9 H 3.412385 2.517597 2.489096 0.000000 10 C 4.260377 1.101364 4.680660 2.784312 0.000000 11 C 3.767656 3.833537 5.343548 4.624112 2.742514 12 H 2.154463 5.535623 4.307102 4.984454 4.607381 13 H 1.089735 5.919096 2.481283 4.306801 5.345307 14 H 4.575916 3.731810 5.984591 4.918466 2.662067 15 S 4.631671 3.589884 5.825259 4.836658 2.784171 16 O 4.421390 4.562989 5.695074 5.248861 3.850582 17 O 4.752754 2.044410 5.400807 3.793230 1.503238 18 H 4.060786 4.923630 5.914579 5.548152 3.834595 19 H 4.906081 1.809962 5.509730 3.635489 1.103189 11 12 13 14 15 11 C 0.000000 12 H 2.742264 0.000000 13 H 4.648536 2.483652 0.000000 14 H 1.095381 3.641185 5.507182 0.000000 15 S 1.992466 4.020575 5.501062 2.513856 0.000000 16 O 2.794584 3.804440 5.084026 3.643220 1.447944 17 O 2.649750 4.765874 5.765862 2.782469 1.633504 18 H 1.092778 2.457577 4.756264 1.771049 2.577024 19 H 2.728851 4.930600 5.986389 2.210355 3.137364 16 17 18 19 16 O 0.000000 17 O 2.757252 0.000000 18 H 3.013971 3.620940 0.000000 19 H 4.414154 2.077521 3.769148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535185 0.8488263 0.7081585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1358699175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598122282327E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511577 -0.000158800 0.002716946 2 6 -0.002134797 0.000827794 0.002568229 3 6 -0.003941069 -0.003972091 -0.007455353 4 6 -0.002555539 -0.003910961 -0.006993481 5 6 -0.000182310 0.000152064 0.001975021 6 6 0.002063155 0.001557530 0.001212431 7 1 -0.000380452 -0.000378900 -0.000835959 8 1 -0.000036607 0.000240944 0.000179305 9 1 -0.000111124 0.000065878 0.000259999 10 6 -0.013914043 -0.007689575 -0.011842204 11 6 -0.013260781 -0.001466616 -0.018219787 12 1 0.000212247 -0.000020462 0.000172125 13 1 0.000067161 0.000044753 0.000132247 14 1 0.000130072 -0.000695292 -0.000294216 15 16 0.011287172 -0.005386373 0.030220857 16 8 0.006359833 0.005887105 0.002366873 17 8 0.015796122 0.014730985 0.005681380 18 1 -0.000855863 -0.000298848 -0.001460311 19 1 0.000945244 0.000470864 -0.000384101 ------------------------------------------------------------------- Cartesian Forces: Max 0.030220857 RMS 0.006942693 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 = 0.000005863 at pt 33 Maximum DWI gradient std dev = 0.004427070 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 = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71861 # 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 2.824007 0.143198 -0.727231 2 6 0 1.944908 1.188053 -0.449280 3 6 0 0.793241 0.948854 0.319636 4 6 0 0.542413 -0.338474 0.838907 5 6 0 1.458347 -1.376990 0.583018 6 6 0 2.575657 -1.139820 -0.212161 7 1 0 -0.207352 2.833987 -0.192825 8 1 0 3.695611 0.312782 -1.356282 9 1 0 2.127050 2.179816 -0.860227 10 6 0 -0.357998 1.896878 0.370113 11 6 0 -0.805780 -0.609968 1.372985 12 1 0 1.262122 -2.376103 0.967887 13 1 0 3.256733 -1.956512 -0.449901 14 1 0 -1.138314 0.080897 2.157908 15 16 0 -1.974044 -0.285897 -0.167782 16 8 0 -1.741771 -1.346960 -1.127450 17 8 0 -1.507777 1.285475 -0.324129 18 1 0 -0.950629 -1.629027 1.744969 19 1 0 -0.709643 2.125254 1.392200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393483 0.000000 3 C 2.422607 1.405270 0.000000 4 C 2.808997 2.440635 1.410592 0.000000 5 C 2.427499 2.807459 2.433369 1.408164 0.000000 6 C 1.404674 2.423440 2.796851 2.425073 1.391740 7 H 4.088407 2.721597 2.194887 3.419229 4.594432 8 H 1.088190 2.157247 3.411311 3.896876 3.409042 9 H 2.156676 1.088874 2.164808 3.426356 3.896279 10 C 3.795354 2.545037 1.492196 2.455057 3.750019 11 C 4.260695 3.757634 2.469076 1.475321 2.517665 12 H 3.414644 3.895866 3.419857 2.164844 1.088511 13 H 2.161700 3.407224 3.886146 3.412712 2.153361 14 H 4.901825 4.186822 2.804192 2.177264 3.368732 15 S 4.849578 4.196422 3.069210 2.710857 3.679061 16 O 4.819448 4.525241 3.713637 3.178223 3.628685 17 O 4.497959 3.456325 2.412971 2.862366 4.087728 18 H 4.847724 4.597260 3.423174 2.171555 2.686413 19 H 4.572441 3.363932 2.189286 2.818463 4.197697 6 7 8 9 10 6 C 0.000000 7 H 4.851459 0.000000 8 H 2.161796 4.789908 0.000000 9 H 3.411923 2.514517 2.488427 0.000000 10 C 4.262265 1.103525 4.682045 2.787338 0.000000 11 C 3.771942 3.830236 5.344425 4.622946 2.736885 12 H 2.155524 5.536393 4.307405 4.984627 4.608741 13 H 1.089666 5.917335 2.482707 4.307408 5.346711 14 H 4.571756 3.737933 5.980813 4.917032 2.665125 15 S 4.629356 3.585457 5.823739 4.835101 2.768653 16 O 4.418240 4.550636 5.689660 5.241883 3.831450 17 O 4.750687 2.026385 5.393210 3.781430 1.475729 18 H 4.062557 4.921992 5.914044 5.546750 3.830593 19 H 4.901824 1.807458 5.499588 3.622601 1.104750 11 12 13 14 15 11 C 0.000000 12 H 2.749464 0.000000 13 H 4.651892 2.482872 0.000000 14 H 1.097259 3.635256 5.501648 0.000000 15 S 1.960568 4.016402 5.498325 2.498362 0.000000 16 O 2.769731 3.804332 5.080912 3.632700 1.449403 17 O 2.639261 4.769570 5.764273 2.783526 1.646529 18 H 1.094456 2.461350 4.756742 1.769063 2.551469 19 H 2.736979 4.932557 5.982164 2.224739 3.137818 16 17 18 19 16 O 0.000000 17 O 2.762208 0.000000 18 H 2.992700 3.617444 0.000000 19 H 4.412504 2.070757 3.778511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615176 0.8518951 0.7091299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4616699287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627938913939E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-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=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573652 0.000337101 0.002632776 2 6 -0.001506474 0.000539597 0.001777426 3 6 -0.003772961 -0.003555199 -0.006708523 4 6 -0.003151299 -0.003719486 -0.006829975 5 6 0.000025421 -0.000333605 0.001409075 6 6 0.001796552 0.001228894 0.001689274 7 1 -0.000037818 -0.000168103 -0.000623953 8 1 0.000028289 0.000213973 0.000239945 9 1 -0.000057739 0.000077639 0.000272695 10 6 -0.006399694 -0.003237938 -0.007770747 11 6 -0.009980316 -0.002211636 -0.014604880 12 1 0.000223082 -0.000029811 0.000201299 13 1 0.000141460 0.000083640 0.000203574 14 1 0.000045326 -0.000688655 -0.000305254 15 16 0.008069301 -0.004228175 0.026527394 16 8 0.006386935 0.006311163 0.002235507 17 8 0.007635094 0.009383768 0.001296823 18 1 -0.000694646 -0.000369427 -0.001275171 19 1 0.000675837 0.000366260 -0.000367286 ------------------------------------------------------------------- Cartesian Forces: Max 0.026527394 RMS 0.005330078 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 = 0.000003908 at pt 33 Maximum DWI gradient std dev = 0.004974686 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 3.98311 # 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 2.824935 0.143853 -0.723649 2 6 0 1.943240 1.188587 -0.447368 3 6 0 0.788323 0.944203 0.310953 4 6 0 0.537946 -0.343410 0.829587 5 6 0 1.458454 -1.377739 0.584526 6 6 0 2.578047 -1.138293 -0.209534 7 1 0 -0.206171 2.832241 -0.201758 8 1 0 3.696774 0.316028 -1.351783 9 1 0 2.126575 2.181131 -0.855786 10 6 0 -0.363386 1.894546 0.361197 11 6 0 -0.817319 -0.613603 1.355543 12 1 0 1.265759 -2.376723 0.971303 13 1 0 3.259767 -1.954821 -0.445800 14 1 0 -1.137813 0.070063 2.154251 15 16 0 -1.970848 -0.287742 -0.155093 16 8 0 -1.735108 -1.340259 -1.125305 17 8 0 -1.502940 1.293143 -0.324306 18 1 0 -0.960187 -1.635503 1.725851 19 1 0 -0.700670 2.130972 1.387206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394699 0.000000 3 C 2.420485 1.403070 0.000000 4 C 2.807185 2.439770 1.410538 0.000000 5 C 2.427723 2.808176 2.432145 1.406139 0.000000 6 C 1.403270 2.423616 2.794782 2.423557 1.393326 7 H 4.085021 2.716963 2.194670 3.420839 4.594904 8 H 1.088255 2.157361 3.408574 3.895052 3.410017 9 H 2.157699 1.088835 2.163836 3.426008 3.896978 10 C 3.795683 2.544145 1.494024 2.457689 3.751909 11 C 4.261784 3.757534 2.469011 1.478640 2.521411 12 H 3.414264 3.896542 3.419437 2.164291 1.088437 13 H 2.161183 3.407969 3.883947 3.410508 2.153909 14 H 4.898074 4.184782 2.805685 2.175744 3.361661 15 S 4.848615 4.193453 3.057436 2.695689 3.673587 16 O 4.812267 4.514964 3.694497 3.159443 3.622674 17 O 4.495648 3.449961 2.403165 2.859194 4.090164 18 H 4.846989 4.596547 3.422587 2.171910 2.686798 19 H 4.564454 3.353209 2.187200 2.822707 4.197280 6 7 8 9 10 6 C 0.000000 7 H 4.849440 0.000000 8 H 2.161326 4.784021 0.000000 9 H 3.411750 2.508665 2.488000 0.000000 10 C 4.263317 1.104947 4.680909 2.786231 0.000000 11 C 3.775352 3.830474 5.345172 4.622448 2.735981 12 H 2.156429 5.538587 4.307838 4.985307 4.611949 13 H 1.089624 5.915085 2.483654 4.307935 5.347532 14 H 4.566752 3.748114 5.977123 4.916620 2.672735 15 S 4.628050 3.584767 5.823963 4.834789 2.759143 16 O 4.413925 4.538760 5.683302 5.233108 3.815137 17 O 4.751790 2.016296 5.389572 3.774172 1.459515 18 H 4.063500 4.923916 5.913339 5.546137 3.831409 19 H 4.897720 1.805856 5.489408 3.609272 1.105601 11 12 13 14 15 11 C 0.000000 12 H 2.755983 0.000000 13 H 4.654711 2.482388 0.000000 14 H 1.099113 3.628124 5.495373 0.000000 15 S 1.928428 4.013506 5.497544 2.480935 0.000000 16 O 2.743168 3.804632 5.078207 3.619565 1.450750 17 O 2.632043 4.776213 5.766056 2.787918 1.657338 18 H 1.096274 2.464464 4.756683 1.767494 2.525043 19 H 2.747235 4.935497 5.978183 2.242051 3.137230 16 17 18 19 16 O 0.000000 17 O 2.762301 0.000000 18 H 2.969303 3.615894 0.000000 19 H 4.408198 2.067575 3.790562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696486 0.8547905 0.7098402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7516208563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650185365122E-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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759574 0.000574947 0.002477456 2 6 -0.000927048 0.000230908 0.001020928 3 6 -0.003252882 -0.003054119 -0.005741308 4 6 -0.003169502 -0.003357653 -0.006429749 5 6 0.000109244 -0.000692210 0.000771540 6 6 0.001634402 0.000952438 0.002034214 7 1 0.000144795 -0.000052142 -0.000475821 8 1 0.000103628 0.000175838 0.000296369 9 1 -0.000007795 0.000072590 0.000259203 10 6 -0.001918047 -0.000488726 -0.005191023 11 6 -0.006498139 -0.002862986 -0.010202332 12 1 0.000208799 -0.000034159 0.000199190 13 1 0.000214967 0.000114984 0.000283909 14 1 0.000057993 -0.000675645 -0.000198258 15 16 0.004092090 -0.002826999 0.021629567 16 8 0.006244696 0.006430269 0.001847313 17 8 0.002206835 0.005619883 -0.001245502 18 1 -0.000458192 -0.000424311 -0.001008328 19 1 0.000454582 0.000297093 -0.000327366 ------------------------------------------------------------------- Cartesian Forces: Max 0.021629567 RMS 0.004052359 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 = 0.000002043 at pt 33 Maximum DWI gradient std dev = 0.004034177 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 = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 4.24739 # 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 2.826603 0.144908 -0.719237 2 6 0 1.941964 1.188756 -0.446091 3 6 0 0.782915 0.939065 0.301296 4 6 0 0.532541 -0.349116 0.818404 5 6 0 1.458688 -1.379236 0.585341 6 6 0 2.581066 -1.136748 -0.205633 7 1 0 -0.202484 2.831540 -0.211382 8 1 0 3.699895 0.319463 -1.344790 9 1 0 2.126857 2.182563 -0.850649 10 6 0 -0.365151 1.894668 0.352802 11 6 0 -0.826420 -0.619320 1.340702 12 1 0 1.269960 -2.377668 0.975260 13 1 0 3.265218 -1.952129 -0.438772 14 1 0 -1.135924 0.056253 2.152614 15 16 0 -1.969383 -0.289159 -0.141918 16 8 0 -1.726692 -1.331462 -1.123171 17 8 0 -1.501978 1.299255 -0.326669 18 1 0 -0.967339 -1.644817 1.706900 19 1 0 -0.692718 2.137095 1.380892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395282 0.000000 3 C 2.418436 1.401545 0.000000 4 C 2.805552 2.439359 1.410495 0.000000 5 C 2.428195 2.809269 2.431434 1.404712 0.000000 6 C 1.402398 2.423683 2.792727 2.421874 1.394336 7 H 4.080597 2.711546 2.194382 3.423053 4.596183 8 H 1.088313 2.157232 3.406211 3.893396 3.410864 9 H 2.158460 1.088809 2.163203 3.425928 3.898068 10 C 3.794498 2.541519 1.494619 2.461139 3.754852 11 C 4.262859 3.758419 2.469592 1.480736 2.523838 12 H 3.414359 3.897589 3.419379 2.164119 1.088356 13 H 2.160696 3.408256 3.881820 3.408470 2.154197 14 H 4.894589 4.184403 2.808679 2.174446 3.353951 15 S 4.850071 4.192301 3.046328 2.680567 3.669992 16 O 4.803679 4.502108 3.671856 3.136695 3.614961 17 O 4.497025 3.447783 2.396834 2.857899 4.095317 18 H 4.845952 4.596580 3.422799 2.172074 2.685895 19 H 4.556859 3.343465 2.185932 2.828232 4.198337 6 7 8 9 10 6 C 0.000000 7 H 4.847215 0.000000 8 H 2.161020 4.777416 0.000000 9 H 3.411771 2.501132 2.487924 0.000000 10 C 4.263980 1.105664 4.678428 2.782315 0.000000 11 C 3.777544 3.834930 5.346092 4.623246 2.740228 12 H 2.157171 5.541845 4.308332 4.986373 4.616697 13 H 1.089616 5.912711 2.483936 4.308270 5.348272 14 H 4.560767 3.763244 5.973798 4.917979 2.685737 15 S 4.629153 3.586853 5.827352 4.836413 2.754526 16 O 4.408693 4.526053 5.676488 5.222306 3.800028 17 O 4.756050 2.012430 5.390366 3.771370 1.452093 18 H 4.062892 4.929765 5.912214 5.546525 3.837209 19 H 4.894157 1.804970 5.479797 3.596087 1.105911 11 12 13 14 15 11 C 0.000000 12 H 2.760460 0.000000 13 H 4.656652 2.482262 0.000000 14 H 1.100634 3.619173 5.488072 0.000000 15 S 1.900929 4.012891 5.500422 2.465530 0.000000 16 O 2.718143 3.804981 5.076691 3.606318 1.451948 17 O 2.630101 4.785229 5.771501 2.797480 1.666031 18 H 1.098000 2.465335 4.755301 1.766556 2.502005 19 H 2.759949 4.939608 5.974796 2.263160 3.136165 16 17 18 19 16 O 0.000000 17 O 2.757822 0.000000 18 H 2.946881 3.617845 0.000000 19 H 4.401173 2.067037 3.805859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774314 0.8571182 0.7101713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9799544395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667042945929E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034693 0.000572355 0.002309803 2 6 -0.000512517 -0.000043161 0.000434689 3 6 -0.002626955 -0.002509353 -0.004804047 4 6 -0.002645661 -0.002871360 -0.005662854 5 6 0.000132834 -0.000872951 0.000154252 6 6 0.001641057 0.000716371 0.002174236 7 1 0.000168585 -0.000030332 -0.000412759 8 1 0.000169311 0.000139488 0.000336852 9 1 0.000022527 0.000048428 0.000210331 10 6 -0.000378483 0.000366308 -0.004066550 11 6 -0.003482799 -0.003194632 -0.005967912 12 1 0.000170501 -0.000037657 0.000151755 13 1 0.000269613 0.000128554 0.000348456 14 1 0.000143963 -0.000645725 -0.000035491 15 16 0.000329045 -0.001360795 0.016489143 16 8 0.005853538 0.006299028 0.001282258 17 8 -0.000379203 0.003483304 -0.001914184 18 1 -0.000216184 -0.000434025 -0.000725459 19 1 0.000306136 0.000246156 -0.000302518 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489143 RMS 0.003082993 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 = 0.000001046 at pt 33 Maximum DWI gradient std dev = 0.003709665 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 = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.51185 # 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 2.829418 0.146105 -0.713932 2 6 0 1.941092 1.188389 -0.445611 3 6 0 0.777383 0.933685 0.290930 4 6 0 0.527164 -0.355223 0.806281 5 6 0 1.459072 -1.381397 0.585069 6 6 0 2.585123 -1.135289 -0.200539 7 1 0 -0.198386 2.830505 -0.222811 8 1 0 3.705481 0.323022 -1.335014 9 1 0 2.127699 2.183592 -0.845868 10 6 0 -0.365689 1.895465 0.343796 11 6 0 -0.832023 -0.626874 1.330431 12 1 0 1.274090 -2.379069 0.978484 13 1 0 3.273418 -1.948655 -0.428517 14 1 0 -1.131000 0.039866 2.154785 15 16 0 -1.970372 -0.289771 -0.129264 16 8 0 -1.716842 -1.320554 -1.121489 17 8 0 -1.503836 1.304173 -0.329891 18 1 0 -0.970628 -1.656510 1.690021 19 1 0 -0.685655 2.143491 1.373042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395520 0.000000 3 C 2.416791 1.400566 0.000000 4 C 2.804059 2.439090 1.410490 0.000000 5 C 2.428685 2.810417 2.431219 1.403716 0.000000 6 C 1.401863 2.423698 2.791078 2.420203 1.394898 7 H 4.076126 2.706206 2.194078 3.425538 4.597820 8 H 1.088360 2.157073 3.404462 3.891896 3.411468 9 H 2.158975 1.088787 2.162852 3.425915 3.899204 10 C 3.793120 2.538574 1.494800 2.465091 3.758429 11 C 4.264161 3.760275 2.471052 1.481863 2.524675 12 H 3.414648 3.898679 3.419619 2.164141 1.088276 13 H 2.160235 3.408289 3.880166 3.406709 2.154296 14 H 4.891394 4.185560 2.813324 2.173492 3.345515 15 S 4.854875 4.193398 3.037033 2.667811 3.669197 16 O 4.794338 4.486879 3.646599 3.111869 3.605894 17 O 4.501744 3.448815 2.393040 2.858224 4.102226 18 H 4.844456 4.597008 3.423756 2.172032 2.683290 19 H 4.549808 3.334594 2.185195 2.834735 4.200666 6 7 8 9 10 6 C 0.000000 7 H 4.845197 0.000000 8 H 2.160765 4.771231 0.000000 9 H 3.411840 2.493466 2.488047 0.000000 10 C 4.264863 1.106044 4.676045 2.777643 0.000000 11 C 3.778788 3.842854 5.347508 4.625468 2.748292 12 H 2.157752 5.545354 4.308739 4.987463 4.622050 13 H 1.089629 5.910678 2.483733 4.308401 5.349470 14 H 4.553911 3.782908 5.970797 4.921240 2.703447 15 S 4.633845 3.589541 5.834780 4.839963 2.752100 16 O 4.403337 4.510501 5.669966 5.209175 3.783577 17 O 4.763118 2.011306 5.395360 3.771957 1.448744 18 H 4.060696 4.938479 5.910615 5.547679 3.846400 19 H 4.891272 1.804485 5.470809 3.583313 1.106003 11 12 13 14 15 11 C 0.000000 12 H 2.762203 0.000000 13 H 4.657859 2.482383 0.000000 14 H 1.101585 3.608239 5.479650 0.000000 15 S 1.881539 4.014823 5.508066 2.455624 0.000000 16 O 2.697408 3.804736 5.077147 3.595543 1.453032 17 O 2.633808 4.795309 5.780379 2.812667 1.672892 18 H 1.099393 2.463155 4.752418 1.766187 2.485410 19 H 2.774556 4.944677 5.972063 2.287945 3.134994 16 17 18 19 16 O 0.000000 17 O 2.749762 0.000000 18 H 2.928189 3.623534 0.000000 19 H 4.391542 2.067330 3.823832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848361 0.8585521 0.7100786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1415368414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000343 -0.000172 -0.000073 Rot= 1.000000 -0.000030 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680191775556E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-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 0.001316570 0.000470307 0.002179671 2 6 -0.000266909 -0.000273569 0.000025945 3 6 -0.002057744 -0.002049572 -0.004030836 4 6 -0.001897531 -0.002353752 -0.004609196 5 6 0.000190035 -0.000899844 -0.000338919 6 6 0.001763127 0.000507902 0.002130668 7 1 0.000116282 -0.000057636 -0.000396245 8 1 0.000211426 0.000116007 0.000358206 9 1 0.000026963 0.000014663 0.000135980 10 6 -0.000180356 0.000248826 -0.003586371 11 6 -0.001446605 -0.003072107 -0.002906829 12 1 0.000122456 -0.000045219 0.000072940 13 1 0.000294125 0.000125801 0.000374944 14 1 0.000227027 -0.000585486 0.000085132 15 16 -0.002247683 -0.000192892 0.012214109 16 8 0.005192873 0.006049257 0.000709847 17 8 -0.001536811 0.002186610 -0.001634625 18 1 -0.000046448 -0.000387761 -0.000496691 19 1 0.000219203 0.000198465 -0.000287729 ------------------------------------------------------------------- Cartesian Forces: Max 0.012214109 RMS 0.002418831 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 = 0.000000395 at pt 33 Maximum DWI gradient std dev = 0.003714550 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.77635 # 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 2.833588 0.147270 -0.707777 2 6 0 1.940553 1.187359 -0.445997 3 6 0 0.772098 0.928241 0.280255 4 6 0 0.522676 -0.361278 0.794576 5 6 0 1.459756 -1.383967 0.583624 6 6 0 2.590442 -1.134034 -0.194615 7 1 0 -0.195386 2.828130 -0.236397 8 1 0 3.713468 0.326786 -1.322749 9 1 0 2.128531 2.183709 -0.842696 10 6 0 -0.366337 1.895665 0.333906 11 6 0 -0.834435 -0.635166 1.324586 12 1 0 1.277584 -2.381049 0.979664 13 1 0 3.283929 -1.944860 -0.415858 14 1 0 -1.123107 0.022597 2.160269 15 16 0 -1.973582 -0.289540 -0.117718 16 8 0 -1.706472 -1.307873 -1.120599 17 8 0 -1.507926 1.307886 -0.332833 18 1 0 -0.970557 -1.668969 1.676046 19 1 0 -0.679221 2.149717 1.363917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.415753 1.399953 0.000000 4 C 2.802855 2.438785 1.410532 0.000000 5 C 2.428954 2.811229 2.431299 1.403037 0.000000 6 C 1.401497 2.423720 2.790136 2.418948 1.395197 7 H 4.072332 2.701536 2.193748 3.427951 4.599315 8 H 1.088397 2.156968 3.403385 3.890714 3.411767 9 H 2.159258 1.088770 2.162667 3.425842 3.899996 10 C 3.792296 2.536077 1.494932 2.469080 3.762043 11 C 4.265805 3.762594 2.473018 1.482455 2.524488 12 H 3.414821 3.899433 3.419955 2.164167 1.088212 13 H 2.159868 3.408279 3.879250 3.405495 2.154338 14 H 4.888421 4.187517 2.818944 2.172804 3.336976 15 S 4.862905 4.196361 3.029873 2.658708 3.671166 16 O 4.785395 4.470130 3.620208 3.087561 3.596549 17 O 4.509584 3.452439 2.391341 2.860158 4.110122 18 H 4.842814 4.597417 3.424994 2.171817 2.679745 19 H 4.543296 3.326430 2.184640 2.841444 4.203690 6 7 8 9 10 6 C 0.000000 7 H 4.843690 0.000000 8 H 2.160525 4.766133 0.000000 9 H 3.411860 2.486658 2.488100 0.000000 10 C 4.266258 1.106328 4.674473 2.773397 0.000000 11 C 3.779765 3.852203 5.349500 4.628427 2.757837 12 H 2.158142 5.548333 4.308945 4.988199 4.627069 13 H 1.089638 5.909253 2.483411 4.308389 5.351282 14 H 4.546836 3.804693 5.967948 4.925581 2.723359 15 S 4.642133 3.591091 5.845896 4.844573 2.749968 16 O 4.398993 4.491294 5.664691 5.193807 3.764864 17 O 4.772703 2.010772 5.404206 3.775029 1.446807 18 H 4.057862 4.947953 5.908968 5.549013 3.856558 19 H 4.889043 1.804257 5.462323 3.571242 1.106056 11 12 13 14 15 11 C 0.000000 12 H 2.761830 0.000000 13 H 4.658902 2.482572 0.000000 14 H 1.101975 3.596479 5.470766 0.000000 15 S 1.870122 4.018549 5.519999 2.451522 0.000000 16 O 2.681774 3.803603 5.080011 3.588113 1.454001 17 O 2.641227 4.805201 5.792160 2.831186 1.677760 18 H 1.100365 2.458891 4.748982 1.766109 2.475171 19 H 2.789482 4.950210 5.969901 2.314271 3.133782 16 17 18 19 16 O 0.000000 17 O 2.739013 0.000000 18 H 2.914307 3.631257 0.000000 19 H 4.379839 2.067460 3.842482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921827 0.8589637 0.7095881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2459051161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690952988472E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001537103 0.000377253 0.002083411 2 6 -0.000130762 -0.000455539 -0.000253970 3 6 -0.001595415 -0.001729404 -0.003423600 4 6 -0.001235315 -0.001905960 -0.003562531 5 6 0.000291416 -0.000840672 -0.000631901 6 6 0.001878180 0.000349235 0.001990777 7 1 0.000057545 -0.000092613 -0.000385986 8 1 0.000230533 0.000104408 0.000363952 9 1 0.000014612 -0.000015865 0.000058293 10 6 -0.000275021 -0.000081526 -0.003264397 11 6 -0.000391188 -0.002610295 -0.001276874 12 1 0.000082907 -0.000055653 -0.000002679 13 1 0.000291244 0.000114266 0.000364922 14 1 0.000257504 -0.000492092 0.000126532 15 16 -0.003410296 0.000422739 0.009263647 16 8 0.004352306 0.005740818 0.000238881 17 8 -0.002158606 0.001324373 -0.001073717 18 1 0.000030567 -0.000309970 -0.000342568 19 1 0.000172687 0.000156497 -0.000272193 ------------------------------------------------------------------- Cartesian Forces: Max 0.009263647 RMS 0.002003497 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003853851 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 = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 5.04123 # 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 2.839049 0.148377 -0.700886 2 6 0 1.940263 1.185665 -0.447218 3 6 0 0.767280 0.922774 0.269571 4 6 0 0.519352 -0.367047 0.784035 5 6 0 1.460877 -1.386708 0.581314 6 6 0 2.596919 -1.132994 -0.188197 7 1 0 -0.193827 2.824198 -0.251786 8 1 0 3.723426 0.330841 -1.308544 9 1 0 2.128871 2.182731 -0.841801 10 6 0 -0.367385 1.894895 0.323365 11 6 0 -0.834820 -0.643061 1.321481 12 1 0 1.280384 -2.383601 0.978496 13 1 0 3.295915 -1.941087 -0.401944 14 1 0 -1.113580 0.006388 2.167050 15 16 0 -1.978149 -0.288811 -0.107236 16 8 0 -1.696553 -1.293925 -1.120635 17 8 0 -1.513896 1.310487 -0.334798 18 1 0 -0.968752 -1.680576 1.664765 19 1 0 -0.673000 2.155570 1.353986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.415306 1.399566 0.000000 4 C 2.802080 2.438419 1.410596 0.000000 5 C 2.428967 2.811546 2.431454 1.402595 0.000000 6 C 1.401210 2.423731 2.789859 2.418305 1.395389 7 H 4.069404 2.697651 2.193388 3.430101 4.600416 8 H 1.088423 2.156914 3.402885 3.889991 3.411842 9 H 2.159353 1.088765 2.162538 3.425678 3.900303 10 C 3.792181 2.534175 1.495118 2.472833 3.765368 11 C 4.267746 3.764787 2.474890 1.482839 2.524100 12 H 3.414773 3.899713 3.420229 2.164133 1.088177 13 H 2.159619 3.408288 3.878999 3.404916 2.154413 14 H 4.885540 4.189397 2.824505 2.172246 3.329130 15 S 4.873290 4.200431 3.024451 2.652922 3.675103 16 O 4.777877 4.452897 3.594009 3.065470 3.588119 17 O 4.520249 3.458241 2.391516 2.863565 4.118664 18 H 4.841562 4.597627 3.426049 2.171519 2.676438 19 H 4.537159 3.318764 2.184067 2.847831 4.206921 6 7 8 9 10 6 C 0.000000 7 H 4.842693 0.000000 8 H 2.160326 4.762188 0.000000 9 H 3.411788 2.480831 2.487961 0.000000 10 C 4.268127 1.106582 4.673770 2.769793 0.000000 11 C 3.781005 3.861079 5.351927 4.631237 2.766940 12 H 2.158346 5.550501 4.308968 4.988467 4.631400 13 H 1.089632 5.908366 2.483213 4.308288 5.353560 14 H 4.540175 3.825803 5.965036 4.929822 2.742707 15 S 4.653005 3.591034 5.859613 4.849301 2.747462 16 O 4.396504 4.469007 5.661391 5.176752 3.744382 17 O 4.784443 2.010173 5.416403 3.779896 1.445406 18 H 4.055530 4.956478 5.907868 5.550071 3.865876 19 H 4.887264 1.804210 5.454105 3.559874 1.106134 11 12 13 14 15 11 C 0.000000 12 H 2.760653 0.000000 13 H 4.660262 2.482700 0.000000 14 H 1.102034 3.585495 5.462238 0.000000 15 S 1.863847 4.023058 5.534675 2.450918 0.000000 16 O 2.670232 3.802091 5.085280 3.583231 1.454830 17 O 2.649671 4.814460 5.806162 2.849591 1.680794 18 H 1.101008 2.454347 4.746213 1.766102 2.468984 19 H 2.803494 4.955882 5.968097 2.339694 3.132663 16 17 18 19 16 O 0.000000 17 O 2.726511 0.000000 18 H 2.904763 3.638941 0.000000 19 H 4.366970 2.067187 3.860061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998312 0.8584792 0.7087728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3108754268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700154541903E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001661183 0.000318406 0.001992829 2 6 -0.000048228 -0.000575398 -0.000440744 3 6 -0.001238277 -0.001506133 -0.002954180 4 6 -0.000760923 -0.001563328 -0.002743961 5 6 0.000392483 -0.000751535 -0.000732492 6 6 0.001912435 0.000251569 0.001836605 7 1 0.000016830 -0.000117727 -0.000369881 8 1 0.000233153 0.000097622 0.000358876 9 1 -0.000000388 -0.000037787 -0.000004993 10 6 -0.000342829 -0.000331018 -0.002971576 11 6 0.000061254 -0.002052634 -0.000592961 12 1 0.000059162 -0.000061921 -0.000051512 13 1 0.000273208 0.000100242 0.000337653 14 1 0.000246016 -0.000384650 0.000116658 15 16 -0.003635254 0.000558771 0.007329514 16 8 0.003462732 0.005366984 -0.000129970 17 8 -0.002494444 0.000794959 -0.000484621 18 1 0.000050390 -0.000233070 -0.000240154 19 1 0.000151497 0.000126647 -0.000255091 ------------------------------------------------------------------- Cartesian Forces: Max 0.007329514 RMS 0.001719654 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 = 0.004222959 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 5.30648 # 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 2.845587 0.149456 -0.693377 2 6 0 1.940180 1.183414 -0.449183 3 6 0 0.762968 0.917280 0.258925 4 6 0 0.517052 -0.372511 0.774610 5 6 0 1.462478 -1.389478 0.578574 6 6 0 2.604299 -1.132090 -0.181405 7 1 0 -0.193420 2.818929 -0.268585 8 1 0 3.734880 0.335177 -1.292848 9 1 0 2.128629 2.180762 -0.843165 10 6 0 -0.368693 1.893306 0.312408 11 6 0 -0.834131 -0.650027 1.319624 12 1 0 1.282785 -2.386559 0.975609 13 1 0 3.308746 -1.937439 -0.387387 14 1 0 -1.103523 -0.007642 2.173514 15 16 0 -1.983338 -0.287992 -0.097571 16 8 0 -1.687729 -1.279160 -1.121641 17 8 0 -1.521390 1.312299 -0.335404 18 1 0 -0.966373 -1.690560 1.655763 19 1 0 -0.666472 2.161241 1.343585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395874 0.000000 3 C 2.415313 1.399311 0.000000 4 C 2.801698 2.438005 1.410662 0.000000 5 C 2.428820 2.811451 2.431588 1.402313 0.000000 6 C 1.400961 2.423699 2.790037 2.418166 1.395555 7 H 4.067198 2.694397 2.192992 3.431955 4.601127 8 H 1.088439 2.156902 3.402808 3.889682 3.411813 9 H 2.159322 1.088778 2.162411 3.425432 3.900219 10 C 3.792652 2.532757 1.495374 2.476308 3.768382 11 C 4.269855 3.766561 2.476340 1.483155 2.523956 12 H 3.414562 3.899604 3.420409 2.164056 1.088163 13 H 2.159462 3.408301 3.879191 3.404819 2.154541 14 H 4.882541 4.190618 2.829297 2.171710 3.322298 15 S 4.885168 4.205076 3.020260 2.649490 3.680230 16 O 4.772348 4.436012 3.568786 3.046119 3.581440 17 O 4.533302 3.465836 2.393231 2.868094 4.127762 18 H 4.840987 4.597671 3.426749 2.171229 2.674005 19 H 4.531120 3.311313 2.183397 2.853832 4.210139 6 7 8 9 10 6 C 0.000000 7 H 4.842043 0.000000 8 H 2.160183 4.759168 0.000000 9 H 3.411624 2.475745 2.487657 0.000000 10 C 4.270311 1.106820 4.673748 2.766694 0.000000 11 C 3.782627 3.868666 5.354577 4.633462 2.774826 12 H 2.158420 5.551965 4.308888 4.988368 4.635134 13 H 1.089615 5.907818 2.483191 4.308131 5.356106 14 H 4.534090 3.844690 5.961823 4.933181 2.759945 15 S 4.665399 3.589709 5.874951 4.853755 2.744672 16 O 4.396269 4.444660 5.660397 5.158798 3.723022 17 O 4.797922 2.009453 5.431375 3.786117 1.444278 18 H 4.054230 4.963473 5.907597 5.550749 3.873748 19 H 4.885649 1.804279 5.445841 3.548922 1.106250 11 12 13 14 15 11 C 0.000000 12 H 2.759569 0.000000 13 H 4.662053 2.482737 0.000000 14 H 1.101981 3.576128 5.454397 0.000000 15 S 1.860158 4.027811 5.550750 2.451632 0.000000 16 O 2.661619 3.801151 5.092860 3.579959 1.455513 17 O 2.657474 4.823246 5.821830 2.865577 1.682526 18 H 1.101447 2.450661 4.744687 1.766095 2.464872 19 H 2.816365 4.961602 5.966388 2.363016 3.132062 16 17 18 19 16 O 0.000000 17 O 2.713208 0.000000 18 H 2.898893 3.645539 0.000000 19 H 4.353925 2.066541 3.876051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078802 0.8573012 0.7076948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3494094626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708202846864E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=9.12D-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=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001686075 0.000281251 0.001888616 2 6 0.000013728 -0.000631761 -0.000556978 3 6 -0.000967223 -0.001329743 -0.002597542 4 6 -0.000449643 -0.001304835 -0.002179683 5 6 0.000467308 -0.000655047 -0.000701624 6 6 0.001866803 0.000199699 0.001705673 7 1 -0.000007032 -0.000131607 -0.000349313 8 1 0.000224243 0.000090854 0.000345917 9 1 -0.000009837 -0.000051428 -0.000047805 10 6 -0.000343666 -0.000454558 -0.002691599 11 6 0.000239488 -0.001559639 -0.000346737 12 1 0.000048190 -0.000060826 -0.000071306 13 1 0.000249903 0.000087794 0.000308948 14 1 0.000218765 -0.000285433 0.000088949 15 16 -0.003426859 0.000431392 0.005968619 16 8 0.002615194 0.004928638 -0.000419165 17 8 -0.002620710 0.000507337 0.000061026 18 1 0.000049654 -0.000171160 -0.000167475 19 1 0.000145620 0.000109072 -0.000238522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968619 RMS 0.001497567 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 = 0.004552122 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.57191 # 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 2.852928 0.150521 -0.685377 2 6 0 1.940311 1.180759 -0.451784 3 6 0 0.759122 0.911780 0.248230 4 6 0 0.515537 -0.377700 0.765958 5 6 0 1.464542 -1.392186 0.575791 6 6 0 2.612334 -1.131236 -0.174221 7 1 0 -0.193802 2.812631 -0.286555 8 1 0 3.747383 0.339692 -1.276041 9 1 0 2.128000 2.178022 -0.846414 10 6 0 -0.370041 1.891195 0.301191 11 6 0 -0.832859 -0.656008 1.318195 12 1 0 1.285123 -2.389674 0.971916 13 1 0 3.322083 -1.933880 -0.372297 14 1 0 -1.093462 -0.019209 2.178906 15 16 0 -1.988721 -0.287362 -0.088577 16 8 0 -1.680377 -1.263961 -1.123618 17 8 0 -1.530051 1.313656 -0.334417 18 1 0 -0.963853 -1.698832 1.648702 19 1 0 -0.659164 2.167069 1.332901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415607 1.399134 0.000000 4 C 2.801569 2.437554 1.410721 0.000000 5 C 2.428601 2.811105 2.431701 1.402126 0.000000 6 C 1.400738 2.423629 2.790479 2.418329 1.395722 7 H 4.065520 2.691607 2.192554 3.433534 4.601546 8 H 1.088449 2.156920 3.402997 3.889633 3.411751 9 H 2.159216 1.088804 2.162277 3.425127 3.899901 10 C 3.793520 2.531683 1.495684 2.479544 3.771166 11 C 4.271980 3.767892 2.477335 1.483440 2.524119 12 H 3.414268 3.899255 3.420526 2.163960 1.088159 13 H 2.159364 3.408311 3.879639 3.404999 2.154706 14 H 4.879233 4.190970 2.833075 2.171131 3.316388 15 S 4.897905 4.210058 3.016956 2.647584 3.686061 16 O 4.769032 4.420113 3.544992 3.029521 3.577003 17 O 4.548248 3.474889 2.396100 2.873315 4.137348 18 H 4.841059 4.597636 3.427135 2.170995 2.672504 19 H 4.524898 3.303813 2.182612 2.859579 4.213269 6 7 8 9 10 6 C 0.000000 7 H 4.841601 0.000000 8 H 2.160087 4.756832 0.000000 9 H 3.411394 2.471221 2.487255 0.000000 10 C 4.272666 1.107045 4.674185 2.763960 0.000000 11 C 3.784508 3.874929 5.357248 4.635078 2.781500 12 H 2.158423 5.552922 4.308768 4.988047 4.638457 13 H 1.089593 5.907466 2.483297 4.307941 5.358784 14 H 4.528436 3.860985 5.958125 4.935402 2.774670 15 S 4.678586 3.587601 5.891193 4.857965 2.741926 16 O 4.398447 4.419183 5.661759 5.140799 3.701631 17 O 4.812745 2.008675 5.448539 3.793495 1.443320 18 H 4.053928 4.969053 5.908084 5.551140 3.880295 19 H 4.883946 1.804425 5.437237 3.538052 1.106401 11 12 13 14 15 11 C 0.000000 12 H 2.758868 0.000000 13 H 4.664146 2.482713 0.000000 14 H 1.101930 3.568416 5.447167 0.000000 15 S 1.857667 4.032668 5.567419 2.452524 0.000000 16 O 2.655249 3.801668 5.102732 3.577784 1.456067 17 O 2.663979 4.831808 5.838761 2.878182 1.683471 18 H 1.101760 2.448100 4.744358 1.766082 2.461857 19 H 2.828454 4.967340 5.964545 2.384146 3.132499 16 17 18 19 16 O 0.000000 17 O 2.699917 0.000000 18 H 2.896253 3.650812 0.000000 19 H 4.341581 2.065601 3.890726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162117 0.8555981 0.7063930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672957784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715313618990E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-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 0.001632951 0.000252126 0.001764206 2 6 0.000068170 -0.000639105 -0.000621052 3 6 -0.000760494 -0.001175120 -0.002323804 4 6 -0.000252725 -0.001100279 -0.001803091 5 6 0.000514325 -0.000556219 -0.000599287 6 6 0.001770308 0.000174671 0.001603158 7 1 -0.000020603 -0.000137646 -0.000326883 8 1 0.000207699 0.000082652 0.000326524 9 1 -0.000012403 -0.000058551 -0.000072540 10 6 -0.000298382 -0.000482907 -0.002427737 11 6 0.000308086 -0.001182802 -0.000273961 12 1 0.000044613 -0.000054121 -0.000070163 13 1 0.000226009 0.000078440 0.000284976 14 1 0.000189673 -0.000205969 0.000060132 15 16 -0.003066175 0.000217630 0.004912905 16 8 0.001856413 0.004448545 -0.000635206 17 8 -0.002600419 0.000364534 0.000541463 18 1 0.000045320 -0.000125733 -0.000115453 19 1 0.000147633 0.000099854 -0.000224187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912905 RMS 0.001311402 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 = 0.005016962 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.83740 # 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 2.860810 0.151564 -0.677034 2 6 0 1.940684 1.177836 -0.454923 3 6 0 0.755695 0.906316 0.237393 4 6 0 0.514597 -0.382622 0.757761 5 6 0 1.467039 -1.394749 0.573255 6 6 0 2.620835 -1.130367 -0.166582 7 1 0 -0.194721 2.805556 -0.305569 8 1 0 3.760529 0.344247 -1.258506 9 1 0 2.127254 2.174726 -0.851112 10 6 0 -0.371246 1.888832 0.289814 11 6 0 -0.831230 -0.661170 1.316787 12 1 0 1.287646 -2.392697 0.968229 13 1 0 3.335762 -1.930335 -0.356569 14 1 0 -1.083620 -0.028553 2.183003 15 16 0 -1.994076 -0.287046 -0.080219 16 8 0 -1.674701 -1.248660 -1.126510 17 8 0 -1.539569 1.314796 -0.331687 18 1 0 -0.961248 -1.705642 1.643201 19 1 0 -0.650744 2.173353 1.322020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.416058 1.399008 0.000000 4 C 2.801554 2.437079 1.410770 0.000000 5 C 2.428354 2.810637 2.431813 1.401995 0.000000 6 C 1.400535 2.423540 2.791061 2.418630 1.395888 7 H 4.064225 2.689188 2.192079 3.434862 4.601775 8 H 1.088453 2.156954 3.403331 3.889697 3.411678 9 H 2.159072 1.088836 2.162147 3.424786 3.899468 10 C 3.794612 2.530843 1.496022 2.482578 3.773796 11 C 4.273993 3.768873 2.477990 1.483695 2.524483 12 H 3.413943 3.898786 3.420611 2.163863 1.088158 13 H 2.159302 3.408320 3.880223 3.405307 2.154890 14 H 4.875529 4.190518 2.835923 2.170479 3.311139 15 S 4.911058 4.215285 3.014338 2.646656 3.692337 16 O 4.767968 4.405670 3.522922 3.015547 3.575063 17 O 4.564615 3.485127 2.399780 2.878841 4.147318 18 H 4.841574 4.597584 3.427319 2.170831 2.671707 19 H 4.518281 3.296071 2.181713 2.865208 4.216279 6 7 8 9 10 6 C 0.000000 7 H 4.841297 0.000000 8 H 2.160020 4.755011 0.000000 9 H 3.411135 2.467211 2.486807 0.000000 10 C 4.275092 1.107259 4.674890 2.761512 0.000000 11 C 3.786460 3.880125 5.359780 4.636239 2.787252 12 H 2.158395 5.553540 4.308638 4.987614 4.641515 13 H 1.089571 5.907248 2.483474 4.307736 5.361507 14 H 4.523001 3.874958 5.953885 4.936598 2.787115 15 S 4.692127 3.585059 5.907823 4.862094 2.739517 16 O 4.403077 4.393285 5.665377 5.123503 3.680873 17 O 4.828566 2.007900 5.467358 3.801957 1.442484 18 H 4.054328 4.973547 5.909072 5.551369 3.885873 19 H 4.881981 1.804628 5.428082 3.527007 1.106581 11 12 13 14 15 11 C 0.000000 12 H 2.758498 0.000000 13 H 4.666339 2.482670 0.000000 14 H 1.101924 3.561988 5.440326 0.000000 15 S 1.855749 4.037661 5.584259 2.453145 0.000000 16 O 2.650715 3.804241 5.114903 3.576439 1.456512 17 O 2.669017 4.840292 5.856650 2.887238 1.683957 18 H 1.101986 2.446457 4.744877 1.766067 2.459537 19 H 2.840269 4.973062 5.962395 2.403552 3.134387 16 17 18 19 16 O 0.000000 17 O 2.687249 0.000000 18 H 2.896402 3.654816 0.000000 19 H 4.330584 2.064432 3.904635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246496 0.8534920 0.7048932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3667468514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000100 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721631692087E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-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=6.04D-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 0.001530423 0.000224833 0.001621754 2 6 0.000116491 -0.000616624 -0.000648782 3 6 -0.000599894 -0.001034134 -0.002102071 4 6 -0.000128576 -0.000930341 -0.001542159 5 6 0.000540872 -0.000457200 -0.000466257 6 6 0.001649567 0.000164179 0.001521202 7 1 -0.000028864 -0.000139398 -0.000303961 8 1 0.000187037 0.000073362 0.000301989 9 1 -0.000010242 -0.000061098 -0.000084620 10 6 -0.000232820 -0.000456215 -0.002184455 11 6 0.000331271 -0.000917338 -0.000270568 12 1 0.000044511 -0.000044594 -0.000057237 13 1 0.000203166 0.000071985 0.000265969 14 1 0.000162866 -0.000148395 0.000035651 15 16 -0.002679340 0.000017268 0.004040866 16 8 0.001206476 0.003954764 -0.000780078 17 8 -0.002487152 0.000298213 0.000946422 18 1 0.000041976 -0.000094197 -0.000080674 19 1 0.000152230 0.000094929 -0.000212992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040866 RMS 0.001152361 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 = 0.005767404 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.10291 # 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 2.869013 0.152569 -0.668511 2 6 0 1.941320 1.174751 -0.458513 3 6 0 0.752651 0.900939 0.226380 4 6 0 0.514086 -0.387267 0.749818 5 6 0 1.469946 -1.397087 0.571174 6 6 0 2.629670 -1.129432 -0.158438 7 1 0 -0.196029 2.797878 -0.325534 8 1 0 3.773962 0.348712 -1.240635 9 1 0 2.126606 2.171043 -0.856894 10 6 0 -0.372182 1.886411 0.278346 11 6 0 -0.829355 -0.665748 1.315164 12 1 0 1.290520 -2.395425 0.965144 13 1 0 3.349690 -1.926736 -0.340082 14 1 0 -1.074123 -0.036164 2.185827 15 16 0 -1.999296 -0.287058 -0.072515 16 8 0 -1.670794 -1.233536 -1.130208 17 8 0 -1.549681 1.315863 -0.327145 18 1 0 -0.958510 -1.711373 1.638772 19 1 0 -0.641043 2.180296 1.310971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.416583 1.398923 0.000000 4 C 2.801564 2.436588 1.410807 0.000000 5 C 2.428094 2.810125 2.431937 1.401898 0.000000 6 C 1.400352 2.423454 2.791718 2.418973 1.396042 7 H 4.063223 2.687096 2.191571 3.435957 4.601880 8 H 1.088453 2.156996 3.403734 3.889776 3.411591 9 H 2.158910 1.088869 2.162036 3.424426 3.898991 10 C 3.795799 2.530160 1.496364 2.485431 3.776314 11 C 4.275808 3.769616 2.478448 1.483915 2.524909 12 H 3.413611 3.898268 3.420686 2.163773 1.088157 13 H 2.159265 3.408336 3.880881 3.405656 2.155076 14 H 4.871467 4.189480 2.838080 2.169748 3.306283 15 S 4.924319 4.220703 3.012289 2.646387 3.698938 16 O 4.769098 4.392993 3.502770 3.004058 3.575709 17 O 4.581991 3.496321 2.404015 2.884378 4.157551 18 H 4.842289 4.597535 3.427404 2.170722 2.671318 19 H 4.511154 3.287976 2.180705 2.870818 4.219152 6 7 8 9 10 6 C 0.000000 7 H 4.841101 0.000000 8 H 2.159969 4.753594 0.000000 9 H 3.410872 2.463717 2.486348 0.000000 10 C 4.277523 1.107463 4.675717 2.759298 0.000000 11 C 3.788319 3.884546 5.362067 4.637125 2.792403 12 H 2.158356 5.553925 4.308507 4.987133 4.644393 13 H 1.089549 5.907141 2.483680 4.307530 5.364221 14 H 4.517621 3.887130 5.949176 4.937062 2.797767 15 S 4.705773 3.582265 5.924459 4.866269 2.737621 16 O 4.410120 4.367463 5.671073 5.107456 3.661214 17 O 4.845091 2.007174 5.487351 3.811437 1.441752 18 H 4.055078 4.977271 5.910264 5.551526 3.890834 19 H 4.879654 1.804880 5.418270 3.515622 1.106783 11 12 13 14 15 11 C 0.000000 12 H 2.758291 0.000000 13 H 4.668442 2.482633 0.000000 14 H 1.101971 3.556363 5.433654 0.000000 15 S 1.854137 4.042875 5.601053 2.453365 0.000000 16 O 2.647687 3.809182 5.129336 3.575724 1.456863 17 O 2.672608 4.848754 5.875241 2.892951 1.684145 18 H 1.102150 2.445371 4.745823 1.766058 2.457725 19 H 2.852270 4.978730 5.959835 2.421906 3.137948 16 17 18 19 16 O 0.000000 17 O 2.675634 0.000000 18 H 2.898780 3.657660 0.000000 19 H 4.321341 2.063078 3.918332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330396 0.8510722 0.7032168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489090263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727270900798E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402656 0.000198538 0.001468024 2 6 0.000155706 -0.000579649 -0.000652627 3 6 -0.000473042 -0.000906143 -0.001909001 4 6 -0.000048224 -0.000786520 -0.001346727 5 6 0.000554547 -0.000361510 -0.000326665 6 6 0.001521955 0.000161688 0.001449921 7 1 -0.000034473 -0.000139303 -0.000280998 8 1 0.000165093 0.000063897 0.000273958 9 1 -0.000006095 -0.000060806 -0.000089040 10 6 -0.000165235 -0.000404650 -0.001963870 11 6 0.000332209 -0.000740674 -0.000296979 12 1 0.000045783 -0.000034284 -0.000039340 13 1 0.000181890 0.000067724 0.000250195 14 1 0.000138954 -0.000110005 0.000016553 15 16 -0.002319537 -0.000128532 0.003303499 16 8 0.000670506 0.003471917 -0.000860706 17 8 -0.002318563 0.000270187 0.001269042 18 1 0.000039787 -0.000073372 -0.000060177 19 1 0.000156083 0.000091498 -0.000205062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471917 RMS 0.001016616 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 = 0.006826014 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.36844 # 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 2.877357 0.153522 -0.659968 2 6 0 1.942211 1.171569 -0.462486 3 6 0 0.749964 0.895685 0.215223 4 6 0 0.513907 -0.391629 0.742039 5 6 0 1.473254 -1.399137 0.569692 6 6 0 2.638741 -1.128393 -0.149778 7 1 0 -0.197641 2.789708 -0.346352 8 1 0 3.787383 0.352994 -1.222809 9 1 0 2.126166 2.167087 -0.863501 10 6 0 -0.372784 1.884050 0.266843 11 6 0 -0.827313 -0.669979 1.313175 12 1 0 1.293855 -2.397718 0.963054 13 1 0 3.363796 -1.923023 -0.322780 14 1 0 -1.065069 -0.042622 2.187499 15 16 0 -2.004337 -0.287342 -0.065494 16 8 0 -1.668654 -1.218817 -1.134566 17 8 0 -1.560156 1.316945 -0.320816 18 1 0 -0.955601 -1.716422 1.634884 19 1 0 -0.630040 2.187995 1.299745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396394 0.000000 3 C 2.417140 1.398876 0.000000 4 C 2.801555 2.436088 1.410828 0.000000 5 C 2.427822 2.809599 2.432079 1.401828 0.000000 6 C 1.400191 2.423379 2.792417 2.419313 1.396174 7 H 4.062444 2.685299 2.191038 3.436831 4.601897 8 H 1.088451 2.157038 3.404168 3.889824 3.411483 9 H 2.158740 1.088902 2.161952 3.424057 3.898499 10 C 3.796988 2.529576 1.496694 2.488121 3.778742 11 C 4.277385 3.770217 2.478832 1.484098 2.525281 12 H 3.413283 3.897735 3.420756 2.163691 1.088155 13 H 2.159249 3.408360 3.881581 3.406005 2.155252 14 H 4.867162 4.188129 2.839831 2.168946 3.301593 15 S 4.937479 4.226260 3.010736 2.646609 3.705832 16 O 4.772292 4.382235 3.484647 2.994906 3.578910 17 O 4.600011 3.508245 2.408621 2.889745 4.167935 18 H 4.842995 4.597474 3.427461 2.170645 2.671074 19 H 4.503486 3.279490 2.179602 2.876476 4.221888 6 7 8 9 10 6 C 0.000000 7 H 4.840994 0.000000 8 H 2.159925 4.752490 0.000000 9 H 3.410619 2.460727 2.485896 0.000000 10 C 4.279914 1.107655 4.676556 2.757269 0.000000 11 C 3.789974 3.888439 5.364056 4.637877 2.797226 12 H 2.158309 5.554142 4.308374 4.986631 4.647142 13 H 1.089528 5.907133 2.483894 4.307332 5.366887 14 H 4.512203 3.898068 5.944157 4.937145 2.807177 15 S 4.719391 3.579283 5.940827 4.870533 2.736303 16 O 4.419461 4.342054 5.678618 5.092983 3.642940 17 O 4.862065 2.006522 5.508081 3.821808 1.441112 18 H 4.055871 4.980463 5.911411 5.551653 3.895460 19 H 4.876933 1.805177 5.407784 3.503817 1.107000 11 12 13 14 15 11 C 0.000000 12 H 2.758083 0.000000 13 H 4.670316 2.482611 0.000000 14 H 1.102066 3.551094 5.426993 0.000000 15 S 1.852707 4.048416 5.617695 2.453179 0.000000 16 O 2.645849 3.816579 5.145916 3.575454 1.457136 17 O 2.674856 4.857203 5.894293 2.895718 1.684109 18 H 1.102269 2.444498 4.746822 1.766062 2.456298 19 H 2.864806 4.984325 5.956826 2.439879 3.143225 16 17 18 19 16 O 0.000000 17 O 2.665343 0.000000 18 H 2.902742 3.659449 0.000000 19 H 4.314042 2.061568 3.932274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412671 0.8484075 0.7013850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3148519841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732326541928E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265914 0.000174586 0.001310915 2 6 0.000182929 -0.000537677 -0.000641361 3 6 -0.000372460 -0.000792814 -0.001731319 4 6 0.000005995 -0.000665842 -0.001187940 5 6 0.000560437 -0.000273213 -0.000194202 6 6 0.001397045 0.000163840 0.001381818 7 1 -0.000038596 -0.000138625 -0.000258057 8 1 0.000143782 0.000055092 0.000244236 9 1 -0.000001980 -0.000058980 -0.000089215 10 6 -0.000105772 -0.000346759 -0.001765830 11 6 0.000320318 -0.000628631 -0.000334501 12 1 0.000047459 -0.000024386 -0.000020668 13 1 0.000162371 0.000065026 0.000235975 14 1 0.000117833 -0.000086375 0.000002551 15 16 -0.002006396 -0.000212486 0.002680948 16 8 0.000244236 0.003019363 -0.000889232 17 8 -0.002118569 0.000260351 0.001506183 18 1 0.000038014 -0.000060413 -0.000050425 19 1 0.000157440 0.000087943 -0.000199877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019363 RMS 0.000901280 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 = 0.008174151 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.63399 # 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 2.885703 0.154422 -0.651549 2 6 0 1.943325 1.168332 -0.466783 3 6 0 0.747609 0.890573 0.204000 4 6 0 0.514001 -0.395715 0.734409 5 6 0 1.476961 -1.400855 0.568901 6 6 0 2.647982 -1.127214 -0.140623 7 1 0 -0.199499 2.781112 -0.367900 8 1 0 3.800554 0.357046 -1.205361 9 1 0 2.125945 2.162933 -0.870758 10 6 0 -0.373031 1.881808 0.255351 11 6 0 -0.825164 -0.674073 1.310723 12 1 0 1.297727 -2.399495 0.962183 13 1 0 3.378018 -1.919145 -0.304689 14 1 0 -1.056533 -0.048481 2.188187 15 16 0 -2.009192 -0.287812 -0.059163 16 8 0 -1.668206 -1.204658 -1.139430 17 8 0 -1.570781 1.318089 -0.312819 18 1 0 -0.952519 -1.721151 1.631036 19 1 0 -0.617834 2.196463 1.288316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.417712 1.398870 0.000000 4 C 2.801518 2.435585 1.410831 0.000000 5 C 2.427538 2.809068 2.432232 1.401782 0.000000 6 C 1.400053 2.423315 2.793143 2.419638 1.396278 7 H 4.061826 2.683754 2.190484 3.437499 4.601844 8 H 1.088446 2.157077 3.404618 3.889831 3.411349 9 H 2.158565 1.088934 2.161901 3.423684 3.897998 10 C 3.798115 2.529038 1.497002 2.490669 3.781093 11 C 4.278721 3.770745 2.479227 1.484245 2.525528 12 H 3.412960 3.897195 3.420822 2.163618 1.088153 13 H 2.159252 3.408392 3.882310 3.406341 2.155412 14 H 4.862766 4.186723 2.841434 2.168091 3.296907 15 S 4.950404 4.231891 3.009618 2.647244 3.713030 16 O 4.777365 4.373407 3.468567 2.987923 3.584545 17 O 4.618345 3.520664 2.413463 2.894845 4.178376 18 H 4.843544 4.597376 3.427531 2.170576 2.670785 19 H 4.495307 3.270622 2.178423 2.882230 4.224503 6 7 8 9 10 6 C 0.000000 7 H 4.840952 0.000000 8 H 2.159889 4.751616 0.000000 9 H 3.410380 2.458191 2.485458 0.000000 10 C 4.282234 1.107837 4.677327 2.755364 0.000000 11 C 3.791369 3.891983 5.365738 4.638589 2.801921 12 H 2.158255 5.554233 4.308237 4.986118 4.649796 13 H 1.089507 5.907203 2.484108 4.307144 5.369474 14 H 4.506711 3.908284 5.939016 4.937172 2.815856 15 S 4.732917 3.576116 5.956740 4.874854 2.735543 16 O 4.430924 4.317259 5.687758 5.080201 3.626178 17 O 4.879254 2.005962 5.529147 3.832863 1.440557 18 H 4.056493 4.983288 5.912338 5.551759 3.899952 19 H 4.873833 1.805512 5.396669 3.491569 1.107228 11 12 13 14 15 11 C 0.000000 12 H 2.757758 0.000000 13 H 4.671884 2.482601 0.000000 14 H 1.102198 3.545828 5.420245 0.000000 15 S 1.851407 4.054389 5.634142 2.452636 0.000000 16 O 2.644899 3.826378 5.164461 3.575462 1.457345 17 O 2.675919 4.865635 5.913575 2.896032 1.683884 18 H 1.102357 2.443588 4.747608 1.766086 2.455156 19 H 2.878100 4.989847 5.953380 2.458047 3.150111 16 17 18 19 16 O 0.000000 17 O 2.656507 0.000000 18 H 2.907654 3.660301 0.000000 19 H 4.308696 2.059923 3.946792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492565 0.8455535 0.6994215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2659156589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736878627176E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129958 0.000154258 0.001157360 2 6 0.000197036 -0.000495673 -0.000620594 3 6 -0.000293433 -0.000695178 -0.001563524 4 6 0.000044037 -0.000566974 -0.001051033 5 6 0.000560730 -0.000195424 -0.000076281 6 6 0.001279220 0.000168935 0.001312558 7 1 -0.000041688 -0.000137786 -0.000235173 8 1 0.000124134 0.000047458 0.000214498 9 1 0.000001045 -0.000056425 -0.000087129 10 6 -0.000058697 -0.000292555 -0.001588800 11 6 0.000300693 -0.000560576 -0.000371992 12 1 0.000049077 -0.000015492 -0.000003534 13 1 0.000144675 0.000063413 0.000222243 14 1 0.000099395 -0.000073078 -0.000007075 15 16 -0.001742679 -0.000243630 0.002162735 16 8 -0.000082707 0.002610760 -0.000879671 17 8 -0.001902501 0.000257422 0.001659656 18 1 0.000036070 -0.000052921 -0.000047716 19 1 0.000155637 0.000083466 -0.000196528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610760 RMS 0.000803326 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 = 0.009782919 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.89955 # 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 2.893945 0.155282 -0.643368 2 6 0 1.944604 1.165063 -0.471354 3 6 0 0.745552 0.885599 0.192805 4 6 0 0.514326 -0.399555 0.726948 5 6 0 1.481066 -1.402225 0.568840 6 6 0 2.657340 -1.125867 -0.131022 7 1 0 -0.201561 2.772129 -0.390033 8 1 0 3.813298 0.360865 -1.188554 9 1 0 2.125887 2.158629 -0.878548 10 6 0 -0.372937 1.879698 0.243907 11 6 0 -0.822961 -0.678199 1.307765 12 1 0 1.302187 -2.400727 0.962632 13 1 0 3.392310 -1.915054 -0.285886 14 1 0 -1.048555 -0.054215 2.188072 15 16 0 -2.013875 -0.288378 -0.053501 16 8 0 -1.669320 -1.191139 -1.144655 17 8 0 -1.581363 1.319312 -0.303355 18 1 0 -0.949295 -1.725856 1.626826 19 1 0 -0.604606 2.205641 1.276650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396600 0.000000 3 C 2.418292 1.398904 0.000000 4 C 2.801463 2.435087 1.410814 0.000000 5 C 2.427242 2.808529 2.432390 1.401760 0.000000 6 C 1.399937 2.423258 2.793885 2.419948 1.396352 7 H 4.061308 2.682406 2.189913 3.437983 4.601729 8 H 1.088441 2.157111 3.405079 3.889808 3.411191 9 H 2.158383 1.088965 2.161880 3.423310 3.897487 10 C 3.799129 2.528497 1.497285 2.493103 3.783376 11 C 4.279836 3.771246 2.479685 1.484361 2.525622 12 H 3.412640 3.896649 3.420880 2.163553 1.088153 13 H 2.159272 3.408426 3.883057 3.406664 2.155552 14 H 4.858420 4.185473 2.843090 2.167197 3.292116 15 S 4.963010 4.237528 3.008874 2.648255 3.720561 16 O 4.784091 4.366402 3.454454 2.982920 3.592431 17 O 4.636696 3.533336 2.418433 2.899645 4.188790 18 H 4.843857 4.597219 3.427627 2.170494 2.670343 19 H 4.486680 3.261410 2.177190 2.888118 4.227022 6 7 8 9 10 6 C 0.000000 7 H 4.840948 0.000000 8 H 2.159858 4.750887 0.000000 9 H 3.410154 2.456022 2.485038 0.000000 10 C 4.284457 1.108009 4.677966 2.753512 0.000000 11 C 3.792493 3.895308 5.367137 4.639317 2.806627 12 H 2.158190 5.554224 4.308094 4.985595 4.652381 13 H 1.089486 5.907321 2.484320 4.306967 5.371956 14 H 4.501143 3.918195 5.933929 4.937400 2.824227 15 S 4.746329 3.572736 5.972085 4.879157 2.735266 16 O 4.444288 4.293166 5.698223 5.069059 3.610922 17 O 4.896448 2.005504 5.550187 3.844347 1.440077 18 H 4.056825 4.985850 5.912958 5.551835 3.904443 19 H 4.870398 1.805876 5.385008 3.478891 1.107460 11 12 13 14 15 11 C 0.000000 12 H 2.757258 0.000000 13 H 4.673119 2.482598 0.000000 14 H 1.102357 3.540312 5.413361 0.000000 15 S 1.850211 4.060888 5.650390 2.451800 0.000000 16 O 2.644579 3.838439 5.184750 3.575615 1.457503 17 O 2.675992 4.874041 5.932862 2.894420 1.683497 18 H 1.102427 2.442494 4.748031 1.766136 2.454215 19 H 2.892262 4.995307 5.949536 2.476838 3.158396 16 17 18 19 16 O 0.000000 17 O 2.649130 0.000000 18 H 2.912982 3.660349 0.000000 19 H 4.305166 2.058166 3.962083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569675 0.8425573 0.6973526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2038032140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740992672341E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-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 0.001000077 0.000138179 0.001012437 2 6 0.000199154 -0.000455782 -0.000593745 3 6 -0.000232300 -0.000612973 -0.001404325 4 6 0.000071161 -0.000487814 -0.000929031 5 6 0.000556014 -0.000129707 0.000023378 6 6 0.001169633 0.000175649 0.001240435 7 1 -0.000043927 -0.000136736 -0.000212493 8 1 0.000106553 0.000041160 0.000186046 9 1 0.000002675 -0.000053601 -0.000083816 10 6 -0.000024762 -0.000246507 -0.001430600 11 6 0.000276777 -0.000520391 -0.000402566 12 1 0.000050349 -0.000007849 0.000010960 13 1 0.000128709 0.000062531 0.000208502 14 1 0.000083546 -0.000066432 -0.000013197 15 16 -0.001522974 -0.000237017 0.001739691 16 8 -0.000324045 0.002253554 -0.000845043 17 8 -0.001681078 0.000254835 0.001736318 18 1 0.000033731 -0.000048918 -0.000048933 19 1 0.000150707 0.000077817 -0.000194019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253554 RMS 0.000719566 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 = 0.011613607 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.16514 # 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 2.902003 0.156123 -0.635505 2 6 0 1.945980 1.161772 -0.476155 3 6 0 0.743755 0.880741 0.181726 4 6 0 0.514851 -0.403194 0.719686 5 6 0 1.485561 -1.403249 0.569514 6 6 0 2.666777 -1.124325 -0.121035 7 1 0 -0.203794 2.762784 -0.412603 8 1 0 3.825499 0.364479 -1.172566 9 1 0 2.125902 2.154204 -0.886787 10 6 0 -0.372541 1.877705 0.232532 11 6 0 -0.820746 -0.682489 1.304300 12 1 0 1.307259 -2.401423 0.964404 13 1 0 3.406637 -1.910703 -0.266478 14 1 0 -1.041141 -0.060189 2.187335 15 16 0 -2.018406 -0.288958 -0.048452 16 8 0 -1.671839 -1.178261 -1.150128 17 8 0 -1.591733 1.320610 -0.292671 18 1 0 -0.945979 -1.730763 1.621970 19 1 0 -0.590574 2.215426 1.264709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.418879 1.398975 0.000000 4 C 2.801406 2.434602 1.410775 0.000000 5 C 2.426936 2.807979 2.432543 1.401763 0.000000 6 C 1.399842 2.423200 2.794632 2.420254 1.396398 7 H 4.060830 2.681194 2.189329 3.438305 4.601555 8 H 1.088435 2.157141 3.405551 3.889772 3.411014 9 H 2.158195 1.088995 2.161888 3.422941 3.896963 10 C 3.799996 2.527911 1.497543 2.495452 3.785599 11 C 4.280768 3.771749 2.480226 1.484452 2.525561 12 H 3.412324 3.896092 3.420924 2.163497 1.088155 13 H 2.159306 3.408458 3.883811 3.406983 2.155673 14 H 4.854236 4.184526 2.844938 2.166277 3.287154 15 S 4.975254 4.243101 3.008440 2.649618 3.728447 16 O 4.792228 4.361033 3.442153 2.979689 3.602355 17 O 4.654807 3.546027 2.423436 2.904146 4.199109 18 H 4.843913 4.596990 3.427747 2.170387 2.669703 19 H 4.477682 3.251907 2.175930 2.894164 4.229473 6 7 8 9 10 6 C 0.000000 7 H 4.840951 0.000000 8 H 2.159836 4.750222 0.000000 9 H 3.409938 2.454119 2.484636 0.000000 10 C 4.286565 1.108169 4.678428 2.751643 0.000000 11 C 3.793364 3.898498 5.368295 4.640088 2.811435 12 H 2.158112 5.554139 4.307944 4.985060 4.654922 13 H 1.089466 5.907456 2.484530 4.306801 5.374312 14 H 4.495510 3.928105 5.929035 4.938008 2.832616 15 S 4.759627 3.569110 5.986805 4.883353 2.735370 16 O 4.459319 4.269770 5.709752 5.059398 3.597062 17 O 4.913459 2.005149 5.570889 3.855990 1.439660 18 H 4.056826 4.988215 5.913245 5.551871 3.909016 19 H 4.866678 1.806260 5.372896 3.465822 1.107693 11 12 13 14 15 11 C 0.000000 12 H 2.756568 0.000000 13 H 4.674036 2.482592 0.000000 14 H 1.102535 3.534391 5.406323 0.000000 15 S 1.849106 4.067977 5.666453 2.450740 0.000000 16 O 2.644686 3.852583 5.206556 3.575825 1.457621 17 O 2.675284 4.882410 5.951955 2.891399 1.682974 18 H 1.102486 2.441160 4.748040 1.766214 2.453408 19 H 2.907311 5.000725 5.945348 2.496533 3.167812 16 17 18 19 16 O 0.000000 17 O 2.643106 0.000000 18 H 2.918331 3.659744 0.000000 19 H 4.303218 2.056319 3.978235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643889 0.8394586 0.6952059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1304952070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000581 -0.000100 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744720710081E-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=7.58D-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=1.00D-03 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 0.000879034 0.000126002 0.000879360 2 6 0.000191757 -0.000418649 -0.000562765 3 6 -0.000185622 -0.000544393 -0.001254182 4 6 0.000090356 -0.000425429 -0.000818735 5 6 0.000545990 -0.000076108 0.000103617 6 6 0.001067859 0.000182851 0.001165175 7 1 -0.000045414 -0.000135272 -0.000190268 8 1 0.000091067 0.000036110 0.000159766 9 1 0.000003067 -0.000050728 -0.000079785 10 6 -0.000002716 -0.000209695 -0.001288888 11 6 0.000251111 -0.000496252 -0.000422716 12 1 0.000051059 -0.000001485 0.000022420 13 1 0.000114275 0.000062075 0.000194599 14 1 0.000070134 -0.000063703 -0.000016706 15 16 -0.001339052 -0.000207903 0.001401007 16 8 -0.000494482 0.001949254 -0.000795590 17 8 -0.001462554 0.000249096 0.001747011 18 1 0.000031038 -0.000046854 -0.000051801 19 1 0.000143094 0.000071083 -0.000191521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949254 RMS 0.000646967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013619098 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.43076 # 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 2.909828 0.156966 -0.628007 2 6 0 1.947389 1.158467 -0.481146 3 6 0 0.742175 0.875968 0.170835 4 6 0 0.515551 -0.406683 0.712654 5 6 0 1.490427 -1.403948 0.570893 6 6 0 2.676264 -1.122567 -0.110724 7 1 0 -0.206174 2.753087 -0.435475 8 1 0 3.837089 0.367933 -1.157495 9 1 0 2.125893 2.149678 -0.895409 10 6 0 -0.371890 1.875793 0.221236 11 6 0 -0.818547 -0.687033 1.300358 12 1 0 1.312944 -2.401615 0.967440 13 1 0 3.420973 -1.906051 -0.246575 14 1 0 -1.034268 -0.066665 2.186141 15 16 0 -2.022810 -0.289491 -0.043940 16 8 0 -1.675595 -1.165966 -1.155763 17 8 0 -1.601754 1.321963 -0.281034 18 1 0 -0.942618 -1.736026 1.616297 19 1 0 -0.575961 2.225698 1.252456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419469 1.399080 0.000000 4 C 2.801363 2.434135 1.410716 0.000000 5 C 2.426626 2.807414 2.432683 1.401791 0.000000 6 C 1.399764 2.423136 2.795375 2.420563 1.396419 7 H 4.060343 2.680062 2.188734 3.438493 4.601323 8 H 1.088429 2.157165 3.406032 3.889744 3.410823 9 H 2.157999 1.089026 2.161918 3.422579 3.896424 10 C 3.800691 2.527242 1.497776 2.497747 3.787768 11 C 4.281554 3.772271 2.480856 1.484523 2.525361 12 H 3.412012 3.895524 3.420951 2.163448 1.088158 13 H 2.159351 3.408481 3.884562 3.407302 2.155776 14 H 4.850292 4.183975 2.847062 2.165343 3.281986 15 S 4.987121 4.248554 3.008250 2.651310 3.736692 16 O 4.801539 4.357075 3.431467 2.978021 3.614093 17 O 4.672471 3.558538 2.428395 2.908370 4.209270 18 H 4.843724 4.596683 3.427886 2.170249 2.668867 19 H 4.468391 3.242168 2.174663 2.900381 4.231881 6 7 8 9 10 6 C 0.000000 7 H 4.840931 0.000000 8 H 2.159823 4.749553 0.000000 9 H 3.409726 2.452382 2.484250 0.000000 10 C 4.288544 1.108321 4.678680 2.749696 0.000000 11 C 3.794015 3.901607 5.369259 4.640910 2.816396 12 H 2.158018 5.553994 4.307790 4.984512 4.657436 13 H 1.089447 5.907575 2.484739 4.306641 5.376523 14 H 4.489829 3.938225 5.924432 4.939104 2.841257 15 S 4.772816 3.565213 6.000886 4.887360 2.735747 16 O 4.475786 4.246997 5.722109 5.050998 3.584420 17 O 4.930129 2.004897 5.591009 3.867547 1.439294 18 H 4.056506 4.990416 5.913220 5.551858 3.913715 19 H 4.862727 1.806653 5.360427 3.452408 1.107923 11 12 13 14 15 11 C 0.000000 12 H 2.755700 0.000000 13 H 4.674670 2.482580 0.000000 14 H 1.102725 3.527977 5.399131 0.000000 15 S 1.848087 4.075686 5.682350 2.449515 0.000000 16 O 2.645078 3.868615 5.229661 3.576043 1.457710 17 O 2.674000 4.890725 5.970683 2.887435 1.682345 18 H 1.102541 2.439587 4.747645 1.766320 2.452685 19 H 2.923208 5.006118 5.940869 2.517288 3.178079 16 17 18 19 16 O 0.000000 17 O 2.638256 0.000000 18 H 2.923446 3.658636 0.000000 19 H 4.302568 2.054405 3.995256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715317 0.8362904 0.6930079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0480695475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748103222944E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768058 0.000116971 0.000759716 2 6 0.000178062 -0.000384235 -0.000528801 3 6 -0.000150213 -0.000486924 -0.001113843 4 6 0.000103434 -0.000376204 -0.000718662 5 6 0.000530435 -0.000033680 0.000164857 6 6 0.000972756 0.000189338 0.001087287 7 1 -0.000046249 -0.000133229 -0.000168773 8 1 0.000077533 0.000032087 0.000136146 9 1 0.000002590 -0.000047904 -0.000075266 10 6 0.000009564 -0.000181317 -0.001161466 11 6 0.000225481 -0.000479932 -0.000431499 12 1 0.000051052 0.000003684 0.000030873 13 1 0.000101113 0.000061770 0.000180542 14 1 0.000058923 -0.000063009 -0.000018405 15 16 -0.001182819 -0.000168815 0.001134209 16 8 -0.000607923 0.001694469 -0.000738443 17 8 -0.001253391 0.000238994 0.001704911 18 1 0.000028154 -0.000045593 -0.000054877 19 1 0.000133441 0.000063531 -0.000188504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704911 RMS 0.000582947 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 = 0.015763088 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.69640 # 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 2.917391 0.157836 -0.620890 2 6 0 1.948778 1.155150 -0.486292 3 6 0 0.740774 0.871251 0.160183 4 6 0 0.516404 -0.410070 0.705872 5 6 0 1.495637 -1.404348 0.572931 6 6 0 2.685776 -1.120581 -0.100148 7 1 0 -0.208688 2.743045 -0.458541 8 1 0 3.848048 0.371274 -1.143373 9 1 0 2.125781 2.145065 -0.904360 10 6 0 -0.371037 1.873926 0.210014 11 6 0 -0.816383 -0.691889 1.295986 12 1 0 1.319218 -2.401348 0.971639 13 1 0 3.435297 -1.901069 -0.226282 14 1 0 -1.027891 -0.073813 2.184629 15 16 0 -2.027108 -0.289939 -0.039874 16 8 0 -1.680427 -1.154157 -1.161504 17 8 0 -1.611326 1.323343 -0.268696 18 1 0 -0.939252 -1.741741 1.609727 19 1 0 -0.560975 2.236337 1.239858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420061 1.399214 0.000000 4 C 2.801348 2.433693 1.410638 0.000000 5 C 2.426316 2.806834 2.432802 1.401841 0.000000 6 C 1.399702 2.423061 2.796104 2.420882 1.396421 7 H 4.059807 2.678962 2.188130 3.438568 4.601035 8 H 1.088424 2.157184 3.406521 3.889737 3.410626 9 H 2.157795 1.089056 2.161966 3.422229 3.895870 10 C 3.801201 2.526465 1.497987 2.500013 3.789889 11 C 4.282232 3.772821 2.481571 1.484580 2.525043 12 H 3.411704 3.894943 3.420959 2.163407 1.088164 13 H 2.159405 3.408492 3.885300 3.407627 2.155865 14 H 4.846633 4.183865 2.849510 2.164403 3.276597 15 S 4.998615 4.253849 3.008248 2.653304 3.745286 16 O 4.811811 4.354301 3.422185 2.977722 3.627429 17 O 4.689534 3.570711 2.433249 2.912343 4.219224 18 H 4.843319 4.596301 3.428030 2.170078 2.667857 19 H 4.458876 3.232246 2.173410 2.906777 4.234268 6 7 8 9 10 6 C 0.000000 7 H 4.840865 0.000000 8 H 2.159820 4.748831 0.000000 9 H 3.409515 2.450730 2.483881 0.000000 10 C 4.290382 1.108464 4.678707 2.747626 0.000000 11 C 3.794481 3.904668 5.370075 4.641784 2.821537 12 H 2.157910 5.553799 4.307632 4.983953 4.659936 13 H 1.089428 5.907653 2.484947 4.306485 5.378579 14 H 4.484111 3.948688 5.920176 4.940741 2.850307 15 S 4.785904 3.561028 6.014347 4.891121 2.736297 16 O 4.493477 4.224731 5.735094 5.043630 3.572793 17 O 4.946338 2.004742 5.610371 3.878823 1.438965 18 H 4.055902 4.992471 5.912920 5.551785 3.918560 19 H 4.858590 1.807047 5.347684 3.438700 1.108150 11 12 13 14 15 11 C 0.000000 12 H 2.754677 0.000000 13 H 4.675061 2.482556 0.000000 14 H 1.102923 3.521034 5.391790 0.000000 15 S 1.847144 4.084006 5.698100 2.448175 0.000000 16 O 2.645661 3.886343 5.253870 3.576248 1.457777 17 O 2.672325 4.898963 5.988909 2.882923 1.681640 18 H 1.102597 2.437811 4.746892 1.766452 2.452008 19 H 2.939879 5.011505 5.936150 2.539173 3.188939 16 17 18 19 16 O 0.000000 17 O 2.634367 0.000000 18 H 2.928194 3.657171 0.000000 19 H 4.302925 2.052445 4.013104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784203 0.8330792 0.6907818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9585157260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751171681683E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667569 0.000110027 0.000653916 2 6 0.000161075 -0.000352164 -0.000492488 3 6 -0.000123193 -0.000437831 -0.000983930 4 6 0.000111686 -0.000336709 -0.000628032 5 6 0.000509264 -0.000000931 0.000208544 6 6 0.000883219 0.000194133 0.001007476 7 1 -0.000046548 -0.000130565 -0.000148245 8 1 0.000065753 0.000028834 0.000115366 9 1 0.000001654 -0.000045154 -0.000070366 10 6 0.000014390 -0.000159685 -0.001046452 11 6 0.000200982 -0.000466009 -0.000429664 12 1 0.000050239 0.000007788 0.000036564 13 1 0.000088977 0.000061377 0.000166402 14 1 0.000049621 -0.000063125 -0.000018954 15 16 -0.001047565 -0.000128574 0.000926130 16 8 -0.000676459 0.001482650 -0.000677988 17 8 -0.001058365 0.000224826 0.001623826 18 1 0.000025260 -0.000044379 -0.000057352 19 1 0.000122441 0.000055492 -0.000184756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623826 RMS 0.000525510 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 = 0.018034991 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.96205 # 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 2.924682 0.158749 -0.614146 2 6 0 1.950110 1.151822 -0.491555 3 6 0 0.739519 0.866562 0.149801 4 6 0 0.517393 -0.413395 0.699350 5 6 0 1.501156 -1.404478 0.575565 6 6 0 2.695291 -1.118360 -0.089361 7 1 0 -0.211328 2.732656 -0.481728 8 1 0 3.858383 0.374547 -1.130179 9 1 0 2.125513 2.140375 -0.913584 10 6 0 -0.370033 1.872065 0.198853 11 6 0 -0.814262 -0.697087 1.291239 12 1 0 1.326037 -2.400669 0.976880 13 1 0 3.449584 -1.895740 -0.205697 14 1 0 -1.021959 -0.081731 2.182913 15 16 0 -2.031315 -0.290283 -0.036167 16 8 0 -1.686192 -1.142726 -1.167314 17 8 0 -1.620384 1.324720 -0.255877 18 1 0 -0.935906 -1.747959 1.602241 19 1 0 -0.545786 2.247243 1.226879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420651 1.399372 0.000000 4 C 2.801368 2.433278 1.410544 0.000000 5 C 2.426009 2.806239 2.432897 1.401913 0.000000 6 C 1.399653 2.422969 2.796812 2.421215 1.396405 7 H 4.059198 2.677863 2.187520 3.438549 4.600690 8 H 1.088419 2.157197 3.407013 3.889762 3.410427 9 H 2.157585 1.089087 2.162028 3.421893 3.895301 10 C 3.801521 2.525564 1.498181 2.502268 3.791964 11 C 4.282833 3.773404 2.482361 1.484627 2.524630 12 H 3.411400 3.894350 3.420945 2.163374 1.088171 13 H 2.159463 3.408485 3.886019 3.407962 2.155940 14 H 4.843279 4.184213 2.852299 2.163461 3.270984 15 S 5.009750 4.258967 3.008388 2.655570 3.754198 16 O 4.822861 4.352504 3.414104 2.978614 3.642160 17 O 4.705897 3.582439 2.437955 2.916092 4.228928 18 H 4.842732 4.595847 3.428170 2.169873 2.666705 19 H 4.449195 3.222183 2.172185 2.913354 4.236656 6 7 8 9 10 6 C 0.000000 7 H 4.840734 0.000000 8 H 2.159828 4.748022 0.000000 9 H 3.409302 2.449107 2.483525 0.000000 10 C 4.292076 1.108600 4.678502 2.745406 0.000000 11 C 3.794798 3.907695 5.370780 4.642706 2.826869 12 H 2.157787 5.553562 4.307470 4.983382 4.662428 13 H 1.089409 5.907666 2.485154 4.306331 5.380472 14 H 4.478368 3.959572 5.916292 4.942938 2.859864 15 S 4.798890 3.556549 6.027222 4.894607 2.736941 16 O 4.512202 4.202837 5.748549 5.037085 3.561973 17 O 4.961997 2.004677 5.628865 3.889681 1.438661 18 H 4.055059 4.994382 5.912391 5.551649 3.923555 19 H 4.854313 1.807437 5.334737 3.424740 1.108371 11 12 13 14 15 11 C 0.000000 12 H 2.753524 0.000000 13 H 4.675251 2.482517 0.000000 14 H 1.103124 3.513556 5.384309 0.000000 15 S 1.846271 4.092897 5.713710 2.446755 0.000000 16 O 2.646382 3.905575 5.279009 3.576442 1.457828 17 O 2.670413 4.907098 6.006534 2.878180 1.680885 18 H 1.102656 2.435877 4.745841 1.766606 2.451351 19 H 2.957246 5.016902 5.931236 2.562199 3.200175 16 17 18 19 16 O 0.000000 17 O 2.631223 0.000000 18 H 2.932520 3.655471 0.000000 19 H 4.304018 2.050457 4.031715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850853 0.8298463 0.6885464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8636103061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753951075006E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577404 0.000104418 0.000561526 2 6 0.000143444 -0.000322057 -0.000454328 3 6 -0.000102339 -0.000394817 -0.000864623 4 6 0.000115966 -0.000303808 -0.000546387 5 6 0.000482926 0.000023668 0.000236539 6 6 0.000798214 0.000196337 0.000926636 7 1 -0.000046443 -0.000127369 -0.000128843 8 1 0.000055531 0.000026121 0.000097389 9 1 0.000000612 -0.000042462 -0.000065131 10 6 0.000013890 -0.000142892 -0.000942331 11 6 0.000178177 -0.000451137 -0.000418839 12 1 0.000048605 0.000010963 0.000039839 13 1 0.000077674 0.000060704 0.000152275 14 1 0.000041920 -0.000063288 -0.000018854 15 16 -0.000928206 -0.000092487 0.000764133 16 8 -0.000710010 0.001305866 -0.000616601 17 8 -0.000880586 0.000207716 0.001516769 18 1 0.000022489 -0.000042762 -0.000058848 19 1 0.000110734 0.000047284 -0.000180322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516769 RMS 0.000473228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020463528 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.22772 # 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 2.931704 0.159721 -0.607754 2 6 0 1.951368 1.148488 -0.496900 3 6 0 0.738383 0.861885 0.139706 4 6 0 0.518498 -0.416686 0.693089 5 6 0 1.506944 -1.404367 0.578729 6 6 0 2.704784 -1.115907 -0.078415 7 1 0 -0.214096 2.721913 -0.504998 8 1 0 3.868127 0.377787 -1.117857 9 1 0 2.125066 2.135620 -0.923022 10 6 0 -0.368918 1.870180 0.187726 11 6 0 -0.812188 -0.702638 1.286169 12 1 0 1.333340 -2.399625 0.983029 13 1 0 3.463806 -1.890063 -0.184912 14 1 0 -1.016419 -0.090463 2.181078 15 16 0 -2.035446 -0.290520 -0.032737 16 8 0 -1.692758 -1.131570 -1.173166 17 8 0 -1.628894 1.326067 -0.242756 18 1 0 -0.932596 -1.754692 1.593863 19 1 0 -0.530532 2.258345 1.213482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421237 1.399550 0.000000 4 C 2.801428 2.432891 1.410435 0.000000 5 C 2.425707 2.805630 2.432966 1.402004 0.000000 6 C 1.399614 2.422861 2.797494 2.421565 1.396377 7 H 4.058503 2.676745 2.186907 3.438446 4.600285 8 H 1.088415 2.157205 3.407508 3.889824 3.410229 9 H 2.157368 1.089118 2.162101 3.421570 3.894719 10 C 3.801653 2.524536 1.498359 2.504527 3.793995 11 C 4.283379 3.774022 2.483220 1.484668 2.524137 12 H 3.411101 3.893746 3.420908 2.163349 1.088180 13 H 2.159523 3.408460 3.886711 3.408308 2.156005 14 H 4.840233 4.185012 2.855433 2.162523 3.265154 15 S 5.020552 4.263904 3.008637 2.658077 3.763385 16 O 4.834540 4.351512 3.407043 2.980541 3.658093 17 O 4.721508 3.593660 2.442486 2.919638 4.238347 18 H 4.841994 4.595323 3.428297 2.169638 2.665442 19 H 4.439392 3.212011 2.171000 2.920114 4.239065 6 7 8 9 10 6 C 0.000000 7 H 4.840526 0.000000 8 H 2.159845 4.747111 0.000000 9 H 3.409085 2.447480 2.483183 0.000000 10 C 4.293623 1.108732 4.678070 2.743023 0.000000 11 C 3.794993 3.910696 5.371407 4.643672 2.832394 12 H 2.157650 5.553281 4.307307 4.982801 4.664914 13 H 1.089391 5.907600 2.485359 4.306176 5.382199 14 H 4.472606 3.970917 5.912785 4.945686 2.869988 15 S 4.811770 3.551774 6.039561 4.897818 2.737616 16 O 4.531789 4.181174 5.762349 5.031191 3.551771 17 O 4.977049 2.004697 5.646439 3.900045 1.438371 18 H 4.054022 4.996143 5.911670 5.551444 3.928695 19 H 4.849932 1.807817 5.321639 3.410558 1.108587 11 12 13 14 15 11 C 0.000000 12 H 2.752262 0.000000 13 H 4.675273 2.482464 0.000000 14 H 1.103328 3.505555 5.376699 0.000000 15 S 1.845458 4.102295 5.729177 2.445285 0.000000 16 O 2.647209 3.926119 5.304914 3.576631 1.457867 17 O 2.668382 4.915095 6.023490 2.873439 1.680103 18 H 1.102720 2.433829 4.744546 1.766778 2.450695 19 H 2.975236 5.022331 5.926173 2.586354 3.211626 16 17 18 19 16 O 0.000000 17 O 2.628635 0.000000 18 H 2.936422 3.653638 0.000000 19 H 4.305622 2.048455 4.051025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915584 0.8266088 0.6863161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648661436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756461987501E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-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=9.05D-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 0.000497201 0.000099235 0.000481703 2 6 0.000126715 -0.000293448 -0.000414657 3 6 -0.000085759 -0.000355876 -0.000755973 4 6 0.000117030 -0.000275423 -0.000473291 5 6 0.000451774 0.000041623 0.000250999 6 6 0.000717256 0.000195615 0.000845466 7 1 -0.000046070 -0.000123826 -0.000110634 8 1 0.000046684 0.000023770 0.000082047 9 1 -0.000000282 -0.000039793 -0.000059608 10 6 0.000009758 -0.000129188 -0.000847936 11 6 0.000157242 -0.000433464 -0.000400934 12 1 0.000046191 0.000013333 0.000041072 13 1 0.000067076 0.000059608 0.000138265 14 1 0.000035534 -0.000063055 -0.000018456 15 16 -0.000821141 -0.000063058 0.000637090 16 8 -0.000716409 0.001156220 -0.000555473 17 8 -0.000721565 0.000189084 0.001394998 18 1 0.000019916 -0.000040521 -0.000059250 19 1 0.000098850 0.000039161 -0.000175428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394998 RMS 0.000425124 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 = 0.023115838 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.49341 # 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 2.938471 0.160759 -0.601676 2 6 0 1.952547 1.145155 -0.502285 3 6 0 0.737346 0.857209 0.129900 4 6 0 0.519705 -0.419961 0.687081 5 6 0 1.512952 -1.404041 0.582347 6 6 0 2.714233 -1.113233 -0.067356 7 1 0 -0.217000 2.710797 -0.528355 8 1 0 3.877328 0.381021 -1.106325 9 1 0 2.124444 2.130814 -0.932605 10 6 0 -0.367731 1.868249 0.176600 11 6 0 -0.810160 -0.708533 1.280823 12 1 0 1.341050 -2.398260 0.989947 13 1 0 3.477928 -1.884051 -0.164015 14 1 0 -1.011222 -0.100010 2.179185 15 16 0 -2.039507 -0.290656 -0.029517 16 8 0 -1.700010 -1.120603 -1.179037 17 8 0 -1.636847 1.327361 -0.229460 18 1 0 -0.929326 -1.761927 1.584640 19 1 0 -0.515306 2.269605 1.199620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.421817 1.399744 0.000000 4 C 2.801528 2.432532 1.410313 0.000000 5 C 2.425410 2.805008 2.433008 1.402113 0.000000 6 C 1.399584 2.422735 2.798148 2.421931 1.396338 7 H 4.057717 2.675603 2.186290 3.438265 4.599814 8 H 1.088411 2.157208 3.408004 3.889924 3.410035 9 H 2.157145 1.089151 2.162181 3.421260 3.894125 10 C 3.801606 2.523379 1.498526 2.506799 3.795983 11 C 4.283889 3.774676 2.484139 1.484703 2.523578 12 H 3.410805 3.893131 3.420850 2.163331 1.088190 13 H 2.159585 3.408416 3.887375 3.408666 2.156061 14 H 4.837485 4.186244 2.858903 2.161592 3.259116 15 S 5.031045 4.268672 3.008974 2.660790 3.772794 16 O 4.846724 4.351186 3.400846 2.983359 3.675042 17 O 4.736353 3.604356 2.446829 2.922995 4.247449 18 H 4.841132 4.594733 3.428402 2.169373 2.664094 19 H 4.429501 3.201745 2.169862 2.927065 4.241525 6 7 8 9 10 6 C 0.000000 7 H 4.840232 0.000000 8 H 2.159871 4.746096 0.000000 9 H 3.408864 2.445845 2.482853 0.000000 10 C 4.295027 1.108859 4.677421 2.740477 0.000000 11 C 3.795090 3.913666 5.371978 4.644680 2.838108 12 H 2.157502 5.552947 4.307141 4.982211 4.667394 13 H 1.089373 5.907441 2.485563 4.306018 5.383760 14 H 4.466831 3.982737 5.909643 4.948960 2.880706 15 S 4.824532 3.546701 6.051413 4.900773 2.738282 16 O 4.552079 4.159606 5.776405 5.025822 3.542027 17 O 4.991460 2.004793 5.663089 3.909892 1.438089 18 H 4.052828 4.997741 5.910790 5.551168 3.933973 19 H 4.845487 1.808186 5.308424 3.396163 1.108799 11 12 13 14 15 11 C 0.000000 12 H 2.750907 0.000000 13 H 4.675157 2.482395 0.000000 14 H 1.103531 3.497059 5.368971 0.000000 15 S 1.844697 4.112112 5.744484 2.443784 0.000000 16 O 2.648121 3.947777 5.331431 3.576827 1.457899 17 O 2.666314 4.922913 6.039733 2.868861 1.679313 18 H 1.102789 2.431704 4.743058 1.766963 2.450029 19 H 2.993800 5.027821 5.921003 2.611619 3.223182 16 17 18 19 16 O 0.000000 17 O 2.626445 0.000000 18 H 2.939925 3.651746 0.000000 19 H 4.307556 2.046448 4.070983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978690 0.8233810 0.6841011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6635401346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758722092083E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426243 0.000094215 0.000413266 2 6 0.000112069 -0.000266083 -0.000373973 3 6 -0.000072324 -0.000319783 -0.000657583 4 6 0.000115330 -0.000249792 -0.000408328 5 6 0.000416748 0.000054095 0.000253944 6 6 0.000639889 0.000191637 0.000764861 7 1 -0.000045569 -0.000120194 -0.000093593 8 1 0.000039050 0.000021659 0.000069104 9 1 -0.000000879 -0.000037110 -0.000053854 10 6 0.000003262 -0.000117159 -0.000762368 11 6 0.000138133 -0.000412194 -0.000377775 12 1 0.000043088 0.000014994 0.000040625 13 1 0.000057116 0.000058008 0.000124479 14 1 0.000030211 -0.000062193 -0.000017988 15 16 -0.000723901 -0.000040892 0.000535874 16 8 -0.000701751 0.001026849 -0.000495193 17 8 -0.000581468 0.000170256 0.001267503 18 1 0.000017572 -0.000037597 -0.000058588 19 1 0.000087181 0.000031284 -0.000170411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267503 RMS 0.000380547 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 = 0.026112902 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.75910 # 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 2.945002 0.161868 -0.595870 2 6 0 1.953659 1.141830 -0.507667 3 6 0 0.736394 0.852533 0.120378 4 6 0 0.520996 -0.423228 0.681309 5 6 0 1.519128 -1.403527 0.586344 6 6 0 2.723608 -1.110354 -0.056232 7 1 0 -0.220057 2.699278 -0.551843 8 1 0 3.886042 0.384268 -1.095483 9 1 0 2.123675 2.125977 -0.942256 10 6 0 -0.366500 1.866260 0.165430 11 6 0 -0.808176 -0.714753 1.275242 12 1 0 1.349080 -2.396615 0.997490 13 1 0 3.491907 -1.877730 -0.143093 14 1 0 -1.006323 -0.110345 2.177272 15 16 0 -2.043505 -0.290702 -0.026450 16 8 0 -1.707838 -1.109758 -1.184906 17 8 0 -1.644256 1.328586 -0.216073 18 1 0 -0.926097 -1.769633 1.574633 19 1 0 -0.500169 2.281024 1.185233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422391 1.399952 0.000000 4 C 2.801665 2.432199 1.410179 0.000000 5 C 2.425120 2.804375 2.433023 1.402238 0.000000 6 C 1.399562 2.422591 2.798773 2.422315 1.396290 7 H 4.056845 2.674442 2.185669 3.438003 4.599266 8 H 1.088407 2.157205 3.408499 3.890061 3.409844 9 H 2.156916 1.089183 2.162267 3.420963 3.893520 10 C 3.801391 2.522101 1.498682 2.509090 3.797929 11 C 4.284376 3.775367 2.485115 1.484737 2.522962 12 H 3.410513 3.892506 3.420770 2.163319 1.088201 13 H 2.159647 3.408353 3.888008 3.409036 2.156109 14 H 4.835016 4.187879 2.862693 2.160672 3.252887 15 S 5.041256 4.273294 3.009383 2.663673 3.782361 16 O 4.859313 4.351420 3.395383 2.986935 3.692822 17 O 4.750449 3.614539 2.450984 2.926168 4.256209 18 H 4.840164 4.594081 3.428482 2.169081 2.662682 19 H 4.419542 3.191386 2.168777 2.934228 4.244072 6 7 8 9 10 6 C 0.000000 7 H 4.839844 0.000000 8 H 2.159906 4.744983 0.000000 9 H 3.408636 2.444213 2.482532 0.000000 10 C 4.296293 1.108984 4.676571 2.737771 0.000000 11 C 3.795105 3.916598 5.372511 4.645729 2.844010 12 H 2.157342 5.552545 4.306974 4.981612 4.669865 13 H 1.089355 5.907179 2.485765 4.305856 5.385161 14 H 4.461047 3.995030 5.906844 4.952724 2.892032 15 S 4.837156 3.541326 6.062833 4.903512 2.738914 16 O 4.572922 4.137997 5.790648 5.020892 3.532603 17 O 5.005218 2.004964 5.678846 3.919244 1.437810 18 H 4.051508 4.999156 5.909779 5.550822 3.939381 19 H 4.841014 1.808544 5.295111 3.381539 1.109006 11 12 13 14 15 11 C 0.000000 12 H 2.749466 0.000000 13 H 4.674924 2.482313 0.000000 14 H 1.103733 3.488099 5.361139 0.000000 15 S 1.843979 4.122251 5.759606 2.442266 0.000000 16 O 2.649104 3.970339 5.358405 3.577036 1.457925 17 O 2.664261 4.930509 6.055243 2.864538 1.678527 18 H 1.102865 2.429533 4.741416 1.767157 2.449348 19 H 3.012914 5.033416 5.915772 2.637988 3.234786 16 17 18 19 16 O 0.000000 17 O 2.624539 0.000000 18 H 2.943061 3.649841 0.000000 19 H 4.309690 2.044438 4.091561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040434 0.8201755 0.6819083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606773118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760747155030E-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=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363756 0.000089092 0.000354956 2 6 0.000099864 -0.000239757 -0.000332774 3 6 -0.000061199 -0.000285647 -0.000568962 4 6 0.000111313 -0.000225945 -0.000350965 5 6 0.000378716 0.000062073 0.000247405 6 6 0.000566027 0.000184476 0.000685582 7 1 -0.000045075 -0.000116763 -0.000077603 8 1 0.000032471 0.000019714 0.000058290 9 1 -0.000001121 -0.000034378 -0.000047950 10 6 -0.000004779 -0.000105795 -0.000684904 11 6 0.000120703 -0.000387251 -0.000350930 12 1 0.000039419 0.000016022 0.000038837 13 1 0.000047774 0.000055864 0.000111029 14 1 0.000025750 -0.000060618 -0.000017578 15 16 -0.000634845 -0.000025492 0.000453478 16 8 -0.000670817 0.000912403 -0.000436175 17 8 -0.000459400 0.000152320 0.001140888 18 1 0.000015455 -0.000034034 -0.000056965 19 1 0.000075986 0.000023717 -0.000165661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140888 RMS 0.000339067 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 = 0.029633610 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.02479 # 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 2.951322 0.163052 -0.590285 2 6 0 1.954722 1.138526 -0.513001 3 6 0 0.735518 0.847859 0.111128 4 6 0 0.522352 -0.426486 0.675752 5 6 0 1.525416 -1.402848 0.590637 6 6 0 2.732880 -1.107293 -0.045089 7 1 0 -0.223291 2.687310 -0.575546 8 1 0 3.894333 0.387542 -1.085217 9 1 0 2.122806 2.121133 -0.951889 10 6 0 -0.365248 1.864206 0.154158 11 6 0 -0.806237 -0.721269 1.269464 12 1 0 1.357333 -2.394733 1.005511 13 1 0 3.505696 -1.871140 -0.122230 14 1 0 -1.001685 -0.121421 2.175363 15 16 0 -2.047441 -0.290676 -0.023495 16 8 0 -1.716140 -1.098992 -1.190748 17 8 0 -1.651145 1.329730 -0.202634 18 1 0 -0.922904 -1.777764 1.563913 19 1 0 -0.485152 2.292640 1.170236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422958 1.400172 0.000000 4 C 2.801838 2.431888 1.410034 0.000000 5 C 2.424835 2.803730 2.433013 1.402378 0.000000 6 C 1.399547 2.422431 2.799371 2.422714 1.396234 7 H 4.055892 2.673272 2.185044 3.437653 4.598625 8 H 1.088404 2.157197 3.408995 3.890232 3.409655 9 H 2.156681 1.089216 2.162359 3.420676 3.892904 10 C 3.801020 2.520709 1.498832 2.511407 3.799838 11 C 4.284849 3.776097 2.486144 1.484770 2.522293 12 H 3.410224 3.891872 3.420669 2.163315 1.088213 13 H 2.159709 3.408270 3.888611 3.409419 2.156150 14 H 4.832803 4.189881 2.866782 2.159765 3.246483 15 S 5.051213 4.277797 3.009859 2.666689 3.792017 16 O 4.872218 4.352132 3.390537 2.991143 3.711246 17 O 4.763834 3.624247 2.454956 2.929155 4.264599 18 H 4.839107 4.593370 3.428534 2.168767 2.661222 19 H 4.409527 3.180920 2.167749 2.941637 4.246758 6 7 8 9 10 6 C 0.000000 7 H 4.839354 0.000000 8 H 2.159947 4.743788 0.000000 9 H 3.408402 2.442613 2.482221 0.000000 10 C 4.297429 1.109108 4.675533 2.734915 0.000000 11 C 3.795051 3.919477 5.373020 4.646821 2.850098 12 H 2.157172 5.552051 4.306805 4.981004 4.672328 13 H 1.089338 5.906801 2.485966 4.305689 5.386409 14 H 4.455258 4.007788 5.904355 4.956933 2.903968 15 S 4.849618 3.535632 6.073871 4.906088 2.739499 16 O 4.594168 4.116207 5.805026 5.016349 3.523383 17 O 5.018324 2.005207 5.693768 3.928156 1.437532 18 H 4.050084 5.000363 5.908656 5.550405 3.944912 19 H 4.836558 1.808892 5.281700 3.366641 1.109210 11 12 13 14 15 11 C 0.000000 12 H 2.747943 0.000000 13 H 4.674588 2.482219 0.000000 14 H 1.103934 3.478716 5.353216 0.000000 15 S 1.843296 4.132602 5.774508 2.440743 0.000000 16 O 2.650140 3.993587 5.385676 3.577261 1.457949 17 O 2.662243 4.937832 6.070012 2.860508 1.677754 18 H 1.102947 2.427333 4.739651 1.767356 2.448648 19 H 3.032589 5.039182 5.910532 2.665479 3.246424 16 17 18 19 16 O 0.000000 17 O 2.622840 0.000000 18 H 2.945864 3.647950 0.000000 19 H 4.311931 2.042427 4.112760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101038 0.8170043 0.6797427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4571719347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000527 -0.000158 -0.000236 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762551730895E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308886 0.000083824 0.000305465 2 6 0.000090049 -0.000214388 -0.000291646 3 6 -0.000051885 -0.000252976 -0.000489464 4 6 0.000105366 -0.000203314 -0.000300583 5 6 0.000338708 0.000066340 0.000233330 6 6 0.000495724 0.000174362 0.000608401 7 1 -0.000044716 -0.000113841 -0.000062454 8 1 0.000026801 0.000017897 0.000049326 9 1 -0.000001020 -0.000031577 -0.000041995 10 6 -0.000013895 -0.000094459 -0.000614905 11 6 0.000104795 -0.000359046 -0.000321664 12 1 0.000035330 0.000016481 0.000036026 13 1 0.000039064 0.000053180 0.000098028 14 1 0.000021989 -0.000058338 -0.000017282 15 16 -0.000552929 -0.000015828 0.000384849 16 8 -0.000627467 0.000809140 -0.000378886 17 8 -0.000353746 0.000136070 0.001019554 18 1 0.000013545 -0.000029946 -0.000054515 19 1 0.000065401 0.000016417 -0.000161585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019554 RMS 0.000300419 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 = 0.033949642 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.29050 # 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 2.957454 0.164312 -0.584865 2 6 0 1.955763 1.135259 -0.518234 3 6 0 0.734709 0.843198 0.102136 4 6 0 0.523754 -0.429731 0.670385 5 6 0 1.531757 -1.402030 0.595143 6 6 0 2.742016 -1.104077 -0.033973 7 1 0 -0.226736 2.674825 -0.599587 8 1 0 3.902264 0.390855 -1.075405 9 1 0 2.121894 2.116309 -0.961407 10 6 0 -0.363995 1.862087 0.142716 11 6 0 -0.804342 -0.728047 1.263519 12 1 0 1.365707 -2.392655 1.013862 13 1 0 3.519239 -1.864327 -0.101514 14 1 0 -0.997274 -0.133172 2.173470 15 16 0 -2.051315 -0.290595 -0.020618 16 8 0 -1.724813 -1.088276 -1.196538 17 8 0 -1.657550 1.330786 -0.189147 18 1 0 -0.919744 -1.786265 1.552557 19 1 0 -0.470260 2.304527 1.154521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423520 1.400404 0.000000 4 C 2.802041 2.431595 1.409879 0.000000 5 C 2.424553 2.803073 2.432980 1.402532 0.000000 6 C 1.399537 2.422256 2.799944 2.423128 1.396170 7 H 4.054868 2.672112 2.184410 3.437198 4.597871 8 H 1.088402 2.157184 3.409490 3.890434 3.409468 9 H 2.156441 1.089248 2.162456 3.420397 3.892276 10 C 3.800505 2.519209 1.498977 2.513755 3.801713 11 C 4.285316 3.776868 2.487228 1.484803 2.521574 12 H 3.409936 3.891228 3.420548 2.163315 1.088226 13 H 2.159770 3.408170 3.889187 3.409813 2.156185 14 H 4.830816 4.192209 2.871148 2.158874 3.239925 15 S 5.060937 4.282214 3.010397 2.669799 3.801691 16 O 4.885359 4.353256 3.386206 2.995853 3.730122 17 O 4.776559 3.633533 2.458758 2.931945 4.272595 18 H 4.837973 4.592604 3.428558 2.168432 2.659724 19 H 4.399455 3.170313 2.166782 2.949342 4.249651 6 7 8 9 10 6 C 0.000000 7 H 4.838750 0.000000 8 H 2.159995 4.742527 0.000000 9 H 3.408162 2.441088 2.481916 0.000000 10 C 4.298448 1.109232 4.674325 2.731915 0.000000 11 C 3.794936 3.922287 5.373514 4.647958 2.856379 12 H 2.156993 5.551436 4.306633 4.980387 4.674783 13 H 1.089320 5.906293 2.486166 4.305514 5.387515 14 H 4.449466 4.020998 5.902141 4.961535 2.916516 15 S 4.861888 3.529590 6.084576 4.908558 2.740030 16 O 4.615665 4.094082 5.819493 5.012165 3.514266 17 O 5.030787 2.005525 5.707929 3.936702 1.437254 18 H 4.048573 5.001330 5.907436 5.549924 3.950567 19 H 4.832165 1.809232 5.268176 3.351393 1.109412 11 12 13 14 15 11 C 0.000000 12 H 2.746336 0.000000 13 H 4.674162 2.482114 0.000000 14 H 1.104133 3.468953 5.345216 0.000000 15 S 1.842639 4.143048 5.789149 2.439223 0.000000 16 O 2.651210 4.017286 5.413078 3.577498 1.457973 17 O 2.660263 4.944828 6.084042 2.856764 1.677000 18 H 1.103034 2.425116 4.737785 1.767557 2.447931 19 H 3.052867 5.045203 5.905342 2.694138 3.258120 16 17 18 19 16 O 0.000000 17 O 2.621301 0.000000 18 H 2.948364 3.646080 0.000000 19 H 4.314219 2.040410 4.134615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160690 0.8138792 0.6776078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3538326171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764149704985E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260773 0.000078451 0.000263491 2 6 0.000082267 -0.000189997 -0.000251232 3 6 -0.000044098 -0.000221541 -0.000418397 4 6 0.000097874 -0.000181647 -0.000256488 5 6 0.000297816 0.000067554 0.000213610 6 6 0.000429195 0.000161688 0.000534079 7 1 -0.000044606 -0.000111729 -0.000047853 8 1 0.000021903 0.000016191 0.000041935 9 1 -0.000000635 -0.000028701 -0.000036107 10 6 -0.000023863 -0.000082828 -0.000551743 11 6 0.000090276 -0.000328287 -0.000290987 12 1 0.000030985 0.000016425 0.000032489 13 1 0.000031026 0.000049991 0.000085586 14 1 0.000018803 -0.000055424 -0.000017103 15 16 -0.000477535 -0.000010711 0.000326541 16 8 -0.000574975 0.000714754 -0.000323938 17 8 -0.000262489 0.000122047 0.000906073 18 1 0.000011818 -0.000025484 -0.000051384 19 1 0.000055465 0.000009246 -0.000158570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906073 RMS 0.000264469 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 = 0.039389778 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.55620 # 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 2.963422 0.165647 -0.579556 2 6 0 1.956812 1.132046 -0.523311 3 6 0 0.733961 0.838562 0.093385 4 6 0 0.525180 -0.432954 0.665181 5 6 0 1.538088 -1.401097 0.599778 6 6 0 2.750980 -1.100738 -0.022933 7 1 0 -0.230437 2.661729 -0.624125 8 1 0 3.909899 0.394218 -1.065920 9 1 0 2.121003 2.111541 -0.970707 10 6 0 -0.362762 1.859906 0.131021 11 6 0 -0.802491 -0.735050 1.257441 12 1 0 1.374096 -2.390425 1.022391 13 1 0 3.532476 -1.857352 -0.081036 14 1 0 -0.993062 -0.145526 2.171601 15 16 0 -2.055125 -0.290476 -0.017795 16 8 0 -1.733750 -1.077590 -1.202249 17 8 0 -1.663508 1.331747 -0.175591 18 1 0 -0.916610 -1.795077 1.540648 19 1 0 -0.455487 2.316786 1.137946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396551 0.000000 3 C 2.424079 1.400647 0.000000 4 C 2.802270 2.431318 1.409714 0.000000 5 C 2.424272 2.802405 2.432925 1.402698 0.000000 6 C 1.399533 2.422067 2.800497 2.423556 1.396099 7 H 4.053782 2.670983 2.183764 3.436616 4.596975 8 H 1.088399 2.157166 3.409987 3.890662 3.409280 9 H 2.156194 1.089281 2.162558 3.420123 3.891637 10 C 3.799859 2.517608 1.499120 2.516142 3.803564 11 C 4.285780 3.777681 2.488365 1.484837 2.520803 12 H 3.409648 3.890573 3.420407 2.163320 1.088240 13 H 2.159831 3.408054 3.889738 3.410218 2.156215 14 H 4.829022 4.194817 2.875763 2.158002 3.233234 15 S 5.070447 4.286578 3.010994 2.672962 3.811306 16 O 4.898655 4.354733 3.382293 3.000936 3.749252 17 O 4.788680 3.642458 2.462405 2.934522 4.280170 18 H 4.836771 4.591789 3.428557 2.168082 2.658194 19 H 4.389323 3.159521 2.165881 2.957412 4.252837 6 7 8 9 10 6 C 0.000000 7 H 4.838021 0.000000 8 H 2.160048 4.741221 0.000000 9 H 3.407915 2.439692 2.481615 0.000000 10 C 4.299361 1.109358 4.672958 2.728775 0.000000 11 C 3.794765 3.925002 5.373999 4.649144 2.862862 12 H 2.156805 5.550658 4.306458 4.979761 4.677235 13 H 1.089301 5.905638 2.486365 4.305332 5.388493 14 H 4.443676 4.034645 5.900160 4.966473 2.929676 15 S 4.873930 3.523157 6.094988 4.910985 2.740507 16 O 4.637255 4.071448 5.834002 5.008323 3.505153 17 O 5.042618 2.005923 5.721408 3.944973 1.436976 18 H 4.046987 5.002019 5.906132 5.549384 3.956349 19 H 4.827893 1.809566 5.254512 3.335693 1.109611 11 12 13 14 15 11 C 0.000000 12 H 2.744640 0.000000 13 H 4.673652 2.482000 0.000000 14 H 1.104330 3.458857 5.337154 0.000000 15 S 1.842000 4.153472 5.803480 2.437712 0.000000 16 O 2.652292 4.041197 5.440431 3.577740 1.457999 17 O 2.658304 4.951441 6.097339 2.853269 1.676267 18 H 1.103126 2.422883 4.735832 1.767757 2.447199 19 H 3.073824 5.051591 5.900271 2.724043 3.269923 16 17 18 19 16 O 0.000000 17 O 2.619899 0.000000 18 H 2.950591 3.644223 0.000000 19 H 4.316511 2.038381 4.157189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219543 0.8108129 0.6755072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2514439449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765554774039E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218636 0.000073007 0.000227801 2 6 0.000075950 -0.000166678 -0.000212223 3 6 -0.000037652 -0.000191268 -0.000355105 4 6 0.000089247 -0.000160944 -0.000217957 5 6 0.000257136 0.000066309 0.000190105 6 6 0.000366800 0.000146999 0.000463357 7 1 -0.000044843 -0.000110713 -0.000033437 8 1 0.000017653 0.000014590 0.000035851 9 1 -0.000000053 -0.000025761 -0.000030410 10 6 -0.000034616 -0.000070815 -0.000494754 11 6 0.000077059 -0.000295868 -0.000259729 12 1 0.000026554 0.000015913 0.000028508 13 1 0.000023721 0.000046356 0.000073818 14 1 0.000016095 -0.000051988 -0.000017017 15 16 -0.000408336 -0.000008982 0.000276270 16 8 -0.000516282 0.000628078 -0.000272040 17 8 -0.000183462 0.000110594 0.000801663 18 1 0.000010247 -0.000020818 -0.000047728 19 1 0.000046144 0.000001987 -0.000156973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801663 RMS 0.000231199 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 = 0.000000065 at pt 43 Maximum DWI gradient std dev = 0.046532907 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.82191 # 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 2.969247 0.167059 -0.574300 2 6 0 1.957896 1.128910 -0.528176 3 6 0 0.733267 0.833965 0.084862 4 6 0 0.526607 -0.436143 0.660116 5 6 0 1.544346 -1.400077 0.604457 6 6 0 2.759732 -1.097314 -0.012019 7 1 0 -0.234451 2.647907 -0.649344 8 1 0 3.917292 0.397638 -1.056641 9 1 0 2.120201 2.106870 -0.979679 10 6 0 -0.361569 1.857665 0.118978 11 6 0 -0.800687 -0.742235 1.251261 12 1 0 1.382391 -2.388092 1.030950 13 1 0 3.545343 -1.850282 -0.060895 14 1 0 -0.989024 -0.158398 2.169757 15 16 0 -2.058864 -0.290338 -0.015004 16 8 0 -1.742841 -1.066924 -1.207856 17 8 0 -1.669056 1.332612 -0.161922 18 1 0 -0.913499 -1.804137 1.528274 19 1 0 -0.440819 2.329545 1.120341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396465 0.000000 3 C 2.424637 1.400901 0.000000 4 C 2.802522 2.431052 1.409539 0.000000 5 C 2.423990 2.801724 2.432853 1.402876 0.000000 6 C 1.399534 2.421866 2.801033 2.423997 1.396020 7 H 4.052643 2.669910 2.183099 3.435878 4.595902 8 H 1.088397 2.157144 3.410487 3.890911 3.409090 9 H 2.155939 1.089313 2.162665 3.419851 3.890986 10 C 3.799094 2.515911 1.499263 2.518579 3.805402 11 C 4.286244 3.778539 2.489560 1.484875 2.519979 12 H 3.409360 3.889907 3.420248 2.163328 1.088255 13 H 2.159893 3.407921 3.890270 3.410633 2.156239 14 H 4.827389 4.197659 2.880600 2.157150 3.226437 15 S 5.079756 4.290917 3.011648 2.676136 3.820782 16 O 4.912014 4.356502 3.378700 3.006259 3.768431 17 O 4.800252 3.651084 2.465909 2.936864 4.287293 18 H 4.835509 4.590932 3.428536 2.167720 2.656634 19 H 4.379121 3.148486 2.165053 2.965931 4.256418 6 7 8 9 10 6 C 0.000000 7 H 4.837148 0.000000 8 H 2.160106 4.739892 0.000000 9 H 3.407662 2.438489 2.481317 0.000000 10 C 4.300184 1.109487 4.671446 2.725497 0.000000 11 C 3.794541 3.927593 5.374481 4.650385 2.869559 12 H 2.156608 5.549671 4.306280 4.979123 4.679694 13 H 1.089282 5.904814 2.486564 4.305142 5.389359 14 H 4.437892 4.048711 5.898369 4.971686 2.943451 15 S 4.885702 3.516270 6.105142 4.913429 2.740927 16 O 4.658768 4.048104 5.848497 5.004810 3.495944 17 O 5.053828 2.006408 5.734281 3.953058 1.436700 18 H 4.045334 5.002382 5.904755 5.548796 3.962264 19 H 4.823809 1.809897 5.240672 3.319411 1.109810 11 12 13 14 15 11 C 0.000000 12 H 2.742847 0.000000 13 H 4.673061 2.481879 0.000000 14 H 1.104524 3.448482 5.329049 0.000000 15 S 1.841370 4.163751 5.817445 2.436216 0.000000 16 O 2.653362 4.065072 5.467546 3.577979 1.458030 17 O 2.656339 4.957611 6.109908 2.849961 1.675560 18 H 1.103222 2.420629 4.733799 1.767954 2.446457 19 H 3.095558 5.058476 5.895402 2.755297 3.281900 16 17 18 19 16 O 0.000000 17 O 2.618625 0.000000 18 H 2.952575 3.642364 0.000000 19 H 4.318769 2.036330 4.180570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277713 0.8078192 0.6734454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1508220063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766780892926E-01 A.U. after 14 cycles NFock= 13 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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-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=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181750 0.000067647 0.000197218 2 6 0.000070584 -0.000144634 -0.000175385 3 6 -0.000032495 -0.000162282 -0.000298952 4 6 0.000079849 -0.000141215 -0.000184319 5 6 0.000217879 0.000063135 0.000164580 6 6 0.000308944 0.000130868 0.000397068 7 1 -0.000045503 -0.000111049 -0.000018777 8 1 0.000013948 0.000013091 0.000030827 9 1 0.000000622 -0.000022793 -0.000025036 10 6 -0.000046124 -0.000058482 -0.000443248 11 6 0.000065096 -0.000262789 -0.000228633 12 1 0.000022208 0.000015011 0.000024351 13 1 0.000017228 0.000042360 0.000062842 14 1 0.000013788 -0.000048166 -0.000016980 15 16 -0.000345251 -0.000009594 0.000232606 16 8 -0.000454140 0.000548698 -0.000224003 17 8 -0.000114554 0.000101969 0.000706648 18 1 0.000008812 -0.000016129 -0.000043706 19 1 0.000037360 -0.000005644 -0.000157102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706648 RMS 0.000200703 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 = 0.056059856 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.08762 # 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 2.974941 0.168547 -0.569048 2 6 0 1.959042 1.125874 -0.532767 3 6 0 0.732620 0.829426 0.076557 4 6 0 0.528011 -0.439284 0.655169 5 6 0 1.550469 -1.398997 0.609098 6 6 0 2.768228 -1.093844 -0.001287 7 1 0 -0.238845 2.633219 -0.675443 8 1 0 3.924489 0.401122 -1.047453 9 1 0 2.119550 2.102338 -0.988209 10 6 0 -0.360440 1.855367 0.106488 11 6 0 -0.798935 -0.749560 1.245015 12 1 0 1.390488 -2.385702 1.039393 13 1 0 3.557769 -1.843192 -0.041196 14 1 0 -0.985141 -0.171696 2.167944 15 16 0 -2.062525 -0.290200 -0.012229 16 8 0 -1.751965 -1.056264 -1.213336 17 8 0 -1.674228 1.333377 -0.148087 18 1 0 -0.910410 -1.813377 1.515534 19 1 0 -0.426245 2.342941 1.101506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396368 0.000000 3 C 2.425195 1.401167 0.000000 4 C 2.802790 2.430794 1.409355 0.000000 5 C 2.423704 2.801029 2.432765 1.403065 0.000000 6 C 1.399540 2.421653 2.801558 2.424449 1.395932 7 H 4.051463 2.668923 2.182411 3.434948 4.594611 8 H 1.088395 2.157116 3.410992 3.891178 3.408895 9 H 2.155676 1.089345 2.162778 3.419580 3.890321 10 C 3.798220 2.514120 1.499410 2.521075 3.807239 11 C 4.286710 3.779444 2.490813 1.484916 2.519098 12 H 3.409070 3.889230 3.420072 2.163340 1.088271 13 H 2.159956 3.407775 3.890786 3.411058 2.156258 14 H 4.825882 4.200683 2.885627 2.156321 3.219562 15 S 5.088866 4.295256 3.012354 2.679277 3.830039 16 O 4.925333 4.358494 3.375324 3.011688 3.787453 17 O 4.811321 3.659465 2.469281 2.938946 4.293934 18 H 4.834196 4.590042 3.428499 2.167352 2.655044 19 H 4.368845 3.137147 2.164305 2.974996 4.260512 6 7 8 9 10 6 C 0.000000 7 H 4.836111 0.000000 8 H 2.160168 4.738564 0.000000 9 H 3.407401 2.437557 2.481018 0.000000 10 C 4.300933 1.109619 4.669799 2.722077 0.000000 11 C 3.794265 3.930019 5.374961 4.651684 2.876485 12 H 2.156404 5.548419 4.306098 4.978475 4.682171 13 H 1.089261 5.903796 2.486762 4.304941 5.390131 14 H 4.432121 4.063170 5.896725 4.977111 2.957843 15 S 4.897156 3.508851 6.115059 4.915946 2.741285 16 O 4.680024 4.023822 5.862902 5.001607 3.486527 17 O 5.064422 2.006992 5.746615 3.961042 1.436426 18 H 4.043618 5.002359 5.903317 5.548172 3.968319 19 H 4.819990 1.810228 5.226621 3.302403 1.110009 11 12 13 14 15 11 C 0.000000 12 H 2.740951 0.000000 13 H 4.672391 2.481752 0.000000 14 H 1.104716 3.437887 5.320924 0.000000 15 S 1.840743 4.173768 5.830980 2.434739 0.000000 16 O 2.654397 4.088668 5.494219 3.578203 1.458068 17 O 2.654336 4.963280 6.121749 2.846767 1.674883 18 H 1.103319 2.418346 4.731693 1.768146 2.445710 19 H 3.118182 5.066009 5.890827 2.788020 3.294124 16 17 18 19 16 O 0.000000 17 O 2.617477 0.000000 18 H 2.954347 3.640483 0.000000 19 H 4.320952 2.034248 4.204857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335276 0.8049133 0.6714289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0528515934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767842668777E-01 A.U. after 14 cycles NFock= 13 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=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=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-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 0.000149588 0.000062333 0.000170747 2 6 0.000065518 -0.000124075 -0.000141455 3 6 -0.000028532 -0.000134669 -0.000249503 4 6 0.000070116 -0.000122710 -0.000154965 5 6 0.000181057 0.000058591 0.000138752 6 6 0.000256209 0.000114075 0.000335987 7 1 -0.000046625 -0.000112944 -0.000003423 8 1 0.000010704 0.000011689 0.000026644 9 1 0.000001289 -0.000019847 -0.000020112 10 6 -0.000058341 -0.000045981 -0.000396541 11 6 0.000054368 -0.000230083 -0.000198437 12 1 0.000018111 0.000013805 0.000020262 13 1 0.000011625 0.000038108 0.000052782 14 1 0.000011820 -0.000044112 -0.000016945 15 16 -0.000288311 -0.000011639 0.000194527 16 8 -0.000391251 0.000476736 -0.000180510 17 8 -0.000053858 0.000096298 0.000620875 18 1 0.000007498 -0.000011597 -0.000039485 19 1 0.000029013 -0.000013978 -0.000159201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620875 RMS 0.000173183 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 = 0.068973216 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.35333 # 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 2.980509 0.170106 -0.563757 2 6 0 1.960268 1.122963 -0.537027 3 6 0 0.732010 0.824961 0.068468 4 6 0 0.529370 -0.442363 0.650328 5 6 0 1.556394 -1.397886 0.613628 6 6 0 2.776422 -1.090372 0.009207 7 1 0 -0.243697 2.617505 -0.702609 8 1 0 3.931518 0.404675 -1.038265 9 1 0 2.119101 2.097993 -0.996188 10 6 0 -0.359405 1.853007 0.093452 11 6 0 -0.797239 -0.756981 1.238745 12 1 0 1.398289 -2.383306 1.047589 13 1 0 3.569682 -1.836163 -0.022051 14 1 0 -0.981399 -0.185324 2.166166 15 16 0 -2.066098 -0.290078 -0.009456 16 8 0 -1.760994 -1.045597 -1.218672 17 8 0 -1.679051 1.334042 -0.134032 18 1 0 -0.907345 -1.822731 1.502534 19 1 0 -0.411765 2.357106 1.081229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396260 0.000000 3 C 2.425755 1.401444 0.000000 4 C 2.803070 2.430541 1.409161 0.000000 5 C 2.423415 2.800322 2.432665 1.403264 0.000000 6 C 1.399551 2.421431 2.802076 2.424911 1.395836 7 H 4.050253 2.668059 2.181692 3.433783 4.593057 8 H 1.088393 2.157083 3.411503 3.891457 3.408694 9 H 2.155404 1.089376 2.162897 3.419308 3.889642 10 C 3.797249 2.512240 1.499563 2.523639 3.809091 11 C 4.287176 3.780397 2.492126 1.484961 2.518158 12 H 3.408778 3.888541 3.419881 2.163353 1.088289 13 H 2.160020 3.407615 3.891292 3.411491 2.156271 14 H 4.824471 4.203840 2.890811 2.155518 3.212642 15 S 5.097770 4.299609 3.013104 2.682342 3.839000 16 O 4.938491 4.360629 3.372060 3.017088 3.806112 17 O 4.821919 3.667642 2.472526 2.940741 4.300061 18 H 4.832842 4.589131 3.428456 2.166984 2.653423 19 H 4.358494 3.125444 2.163649 2.984701 4.265239 6 7 8 9 10 6 C 0.000000 7 H 4.834889 0.000000 8 H 2.160234 4.737268 0.000000 9 H 3.407134 2.436985 2.480717 0.000000 10 C 4.301626 1.109756 4.668027 2.718515 0.000000 11 C 3.793938 3.932228 5.375441 4.653046 2.883649 12 H 2.156192 5.546840 4.305912 4.977815 4.684679 13 H 1.089240 5.902557 2.486960 4.304731 5.390829 14 H 4.426375 4.077981 5.895187 4.982682 2.972846 15 S 4.908240 3.500807 6.124747 4.918578 2.741570 16 O 4.700833 3.998353 5.877119 4.998679 3.476784 17 O 5.074400 2.007685 5.758459 3.968991 1.436154 18 H 4.041845 5.001878 5.901830 5.547528 3.974519 19 H 4.816521 1.810561 5.212327 3.284521 1.110207 11 12 13 14 15 11 C 0.000000 12 H 2.738945 0.000000 13 H 4.671642 2.481621 0.000000 14 H 1.104906 3.427135 5.312805 0.000000 15 S 1.840111 4.183411 5.844018 2.433286 0.000000 16 O 2.655376 4.111749 5.520235 3.578403 1.458115 17 O 2.652260 4.968393 6.132857 2.843607 1.674243 18 H 1.103418 2.416023 4.729515 1.768331 2.444964 19 H 3.141806 5.074342 5.886651 2.822326 3.306660 16 17 18 19 16 O 0.000000 17 O 2.616456 0.000000 18 H 2.955946 3.638557 0.000000 19 H 4.323003 2.032125 4.230147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392260 0.8021120 0.6694663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9585088817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768755654309E-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=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121740 0.000057161 0.000147578 2 6 0.000060341 -0.000105302 -0.000111180 3 6 -0.000025754 -0.000108630 -0.000206412 4 6 0.000060443 -0.000105613 -0.000129444 5 6 0.000147692 0.000053204 0.000114159 6 6 0.000209133 0.000097387 0.000280936 7 1 -0.000048203 -0.000116518 0.000013034 8 1 0.000007859 0.000010375 0.000023119 9 1 0.000001854 -0.000016991 -0.000015757 10 6 -0.000071102 -0.000033523 -0.000353995 11 6 0.000044885 -0.000198806 -0.000169877 12 1 0.000014406 0.000012398 0.000016452 13 1 0.000006990 0.000033730 0.000043760 14 1 0.000010143 -0.000039990 -0.000016871 15 16 -0.000237712 -0.000014278 0.000161368 16 8 -0.000330225 0.000412501 -0.000142186 17 8 0.000000206 0.000093617 0.000543966 18 1 0.000006302 -0.000007395 -0.000035238 19 1 0.000021000 -0.000023328 -0.000163413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543966 RMS 0.000148926 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 = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086511692 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.61903 # 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 2.985944 0.171732 -0.558402 2 6 0 1.961583 1.120198 -0.540907 3 6 0 0.731429 0.820590 0.060599 4 6 0 0.530662 -0.445365 0.645592 5 6 0 1.562068 -1.396769 0.617986 6 6 0 2.784268 -1.086939 0.019406 7 1 0 -0.249089 2.600605 -0.730992 8 1 0 3.938393 0.408291 -1.029014 9 1 0 2.118890 2.093877 -1.003521 10 6 0 -0.358498 1.850576 0.079788 11 6 0 -0.795608 -0.764452 1.232495 12 1 0 1.405713 -2.380948 1.055432 13 1 0 3.581014 -1.829274 -0.003572 14 1 0 -0.977790 -0.199181 2.164434 15 16 0 -2.069569 -0.289990 -0.006678 16 8 0 -1.769797 -1.034906 -1.223851 17 8 0 -1.683540 1.334606 -0.119709 18 1 0 -0.904309 -1.832131 1.489387 19 1 0 -0.397399 2.372144 1.059304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.426318 1.401733 0.000000 4 C 2.803358 2.430289 1.408960 0.000000 5 C 2.423119 2.799602 2.432556 1.403471 0.000000 6 C 1.399567 2.421202 2.802591 2.425379 1.395731 7 H 4.049030 2.667359 2.180936 3.432336 4.591191 8 H 1.088392 2.157044 3.412018 3.891743 3.408485 9 H 2.155123 1.089407 2.163021 3.419034 3.888952 10 C 3.796194 2.510277 1.499726 2.526279 3.810969 11 C 4.287643 3.781397 2.493499 1.485013 2.517158 12 H 3.408484 3.887842 3.419678 2.163369 1.088308 13 H 2.160086 3.407444 3.891791 3.411930 2.156279 14 H 4.823131 4.207083 2.896115 2.154742 3.205713 15 S 5.106446 4.303977 3.013885 2.685293 3.847591 16 O 4.951350 4.362807 3.368799 3.022331 3.824217 17 O 4.832060 3.675636 2.475641 2.942223 4.305645 18 H 4.831456 4.588211 3.428411 2.166622 2.651772 19 H 4.348079 3.113333 2.163095 2.995132 4.270712 6 7 8 9 10 6 C 0.000000 7 H 4.833459 0.000000 8 H 2.160302 4.736038 0.000000 9 H 3.406861 2.436876 2.480412 0.000000 10 C 4.302281 1.109899 4.666144 2.714812 0.000000 11 C 3.793559 3.934154 5.375920 4.654472 2.891050 12 H 2.155974 5.544867 4.305722 4.977145 4.687229 13 H 1.089217 5.901072 2.487157 4.304512 5.391475 14 H 4.420672 4.093079 5.893724 4.988334 2.988440 15 S 4.918896 3.492036 6.134197 4.921352 2.741763 16 O 4.721006 3.971448 5.891028 4.995969 3.466590 17 O 5.083753 2.008499 5.769838 3.976944 1.435883 18 H 4.040019 5.000854 5.900305 5.546878 3.980856 19 H 4.813486 1.810898 5.197777 3.265638 1.110405 11 12 13 14 15 11 C 0.000000 12 H 2.736827 0.000000 13 H 4.670817 2.481486 0.000000 14 H 1.105093 3.416296 5.304729 0.000000 15 S 1.839468 4.192585 5.856492 2.431862 0.000000 16 O 2.656281 4.134105 5.545384 3.578573 1.458175 17 O 2.650080 4.972905 6.143221 2.840404 1.673651 18 H 1.103517 2.413652 4.727267 1.768506 2.444226 19 H 3.166512 5.083612 5.882975 2.858299 3.319552 16 17 18 19 16 O 0.000000 17 O 2.615561 0.000000 18 H 2.957415 3.636567 0.000000 19 H 4.324843 2.029954 4.256508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448646 0.7994325 0.6675687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8688411813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769536478927E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097936 0.000052154 0.000127147 2 6 0.000054771 -0.000088566 -0.000085155 3 6 -0.000024089 -0.000084432 -0.000169468 4 6 0.000051196 -0.000090150 -0.000107440 5 6 0.000118583 0.000047495 0.000092053 6 6 0.000168262 0.000081605 0.000232653 7 1 -0.000050170 -0.000121715 0.000030860 8 1 0.000005399 0.000009153 0.000020109 9 1 0.000002251 -0.000014317 -0.000012047 10 6 -0.000084149 -0.000021316 -0.000315225 11 6 0.000036689 -0.000169957 -0.000143694 12 1 0.000011207 0.000010900 0.000013095 13 1 0.000003360 0.000029392 0.000035887 14 1 0.000008721 -0.000035963 -0.000016721 15 16 -0.000193788 -0.000016864 0.000132798 16 8 -0.000273509 0.000356317 -0.000109540 17 8 0.000048873 0.000093880 0.000475522 18 1 0.000005223 -0.000003677 -0.000031150 19 1 0.000013235 -0.000033940 -0.000169682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475522 RMS 0.000128284 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 = 0.110004879 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.88472 # 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 2.991230 0.173414 -0.552975 2 6 0 1.962982 1.117599 -0.544373 3 6 0 0.730863 0.816329 0.052963 4 6 0 0.531869 -0.448278 0.640967 5 6 0 1.567451 -1.395669 0.622133 6 6 0 2.791727 -1.083584 0.029260 7 1 0 -0.255098 2.582369 -0.760665 8 1 0 3.945104 0.411962 -1.019677 9 1 0 2.118927 2.090024 -1.010145 10 6 0 -0.357755 1.848056 0.065441 11 6 0 -0.794049 -0.771930 1.226310 12 1 0 1.412699 -2.378664 1.062849 13 1 0 3.591713 -1.822595 0.014148 14 1 0 -0.974314 -0.213168 2.162757 15 16 0 -2.072925 -0.289946 -0.003889 16 8 0 -1.778251 -1.024169 -1.228870 17 8 0 -1.687700 1.335074 -0.105089 18 1 0 -0.901312 -1.841515 1.476201 19 1 0 -0.383190 2.388102 1.035562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396013 0.000000 3 C 2.426882 1.402031 0.000000 4 C 2.803650 2.430039 1.408751 0.000000 5 C 2.422818 2.798874 2.432441 1.403686 0.000000 6 C 1.399587 2.420967 2.803104 2.425852 1.395617 7 H 4.047819 2.666873 2.180139 3.430556 4.588965 8 H 1.088390 2.157000 3.412538 3.892034 3.408270 9 H 2.154834 1.089437 2.163150 3.418758 3.888253 10 C 3.795070 2.508238 1.499901 2.528994 3.812882 11 C 4.288107 3.782440 2.494928 1.485070 2.516100 12 H 3.408188 3.887136 3.419466 2.163385 1.088328 13 H 2.160153 3.407265 3.892286 3.412374 2.156281 14 H 4.821844 4.210368 2.901503 2.153997 3.198812 15 S 5.114866 4.308346 3.014681 2.688096 3.855757 16 O 4.963768 4.364921 3.365439 3.027309 3.841607 17 O 4.841739 3.683441 2.478613 2.943370 4.310663 18 H 4.830049 4.587293 3.428372 2.166271 2.650095 19 H 4.337626 3.100789 2.162657 3.006341 4.277013 6 7 8 9 10 6 C 0.000000 7 H 4.831804 0.000000 8 H 2.160372 4.734918 0.000000 9 H 3.406583 2.437342 2.480102 0.000000 10 C 4.302913 1.110048 4.664166 2.710975 0.000000 11 C 3.793131 3.935716 5.376396 4.655957 2.898671 12 H 2.155749 5.542436 4.305529 4.976468 4.689828 13 H 1.089194 5.899321 2.487353 4.304284 5.392087 14 H 4.415031 4.108369 5.892312 4.994010 3.004583 15 S 4.929077 3.482441 6.143385 4.924269 2.741837 16 O 4.740372 3.942883 5.904493 4.993399 3.455825 17 O 5.092467 2.009446 5.780752 3.984907 1.435613 18 H 4.038148 4.999191 5.898756 5.546238 3.987308 19 H 4.810961 1.811237 5.182979 3.245667 1.110599 11 12 13 14 15 11 C 0.000000 12 H 2.734602 0.000000 13 H 4.669918 2.481348 0.000000 14 H 1.105279 3.405437 5.296732 0.000000 15 S 1.838810 4.201220 5.868343 2.430472 0.000000 16 O 2.657102 4.155575 5.569479 3.578711 1.458250 17 O 2.647773 4.976786 6.152827 2.837093 1.673120 18 H 1.103613 2.411232 4.724958 1.768672 2.443503 19 H 3.192333 5.093919 5.879890 2.895962 3.332807 16 17 18 19 16 O 0.000000 17 O 2.614787 0.000000 18 H 2.958798 3.634501 0.000000 19 H 4.326366 2.027732 4.283955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504375 0.7968904 0.6657489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7848829485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000420 -0.000204 -0.000434 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770202756580E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-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 0.000078005 0.000047412 0.000109184 2 6 0.000048823 -0.000074079 -0.000063724 3 6 -0.000023460 -0.000062390 -0.000138535 4 6 0.000042694 -0.000076505 -0.000088771 5 6 0.000094268 0.000041923 0.000073312 6 6 0.000133962 0.000067444 0.000191688 7 1 -0.000052374 -0.000128248 0.000050046 8 1 0.000003330 0.000008028 0.000017520 9 1 0.000002446 -0.000011911 -0.000009024 10 6 -0.000097022 -0.000009626 -0.000280137 11 6 0.000029789 -0.000144398 -0.000120619 12 1 0.000008584 0.000009431 0.000010300 13 1 0.000000718 0.000025279 0.000029244 14 1 0.000007515 -0.000032193 -0.000016481 15 16 -0.000156667 -0.000019012 0.000108405 16 8 -0.000223336 0.000308585 -0.000082492 17 8 0.000092770 0.000096702 0.000415187 18 1 0.000004275 -0.000000552 -0.000027420 19 1 0.000005680 -0.000045888 -0.000177683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415187 RMS 0.000111585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140396270 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.15041 # 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 2.996345 0.175144 -0.547488 2 6 0 1.964448 1.115176 -0.547413 3 6 0 0.730303 0.812189 0.045573 4 6 0 0.532981 -0.451094 0.636470 5 6 0 1.572520 -1.394598 0.626053 6 6 0 2.798776 -1.080332 0.038734 7 1 0 -0.261789 2.562685 -0.791599 8 1 0 3.951629 0.415672 -1.010270 9 1 0 2.119197 2.086455 -1.016035 10 6 0 -0.357213 1.845417 0.050401 11 6 0 -0.792569 -0.779381 1.220229 12 1 0 1.419226 -2.376474 1.069815 13 1 0 3.601749 -1.816175 0.031043 14 1 0 -0.970974 -0.227208 2.161146 15 16 0 -2.076154 -0.289954 -0.001091 16 8 0 -1.786263 -1.013364 -1.233731 17 8 0 -1.691519 1.335450 -0.090171 18 1 0 -0.898367 -1.850833 1.463063 19 1 0 -0.369206 2.404947 1.009899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395878 0.000000 3 C 2.427446 1.402336 0.000000 4 C 2.803943 2.429790 1.408537 0.000000 5 C 2.422512 2.798141 2.432323 1.403906 0.000000 6 C 1.399611 2.420729 2.803616 2.426326 1.395496 7 H 4.046651 2.666653 2.179298 3.428396 4.586340 8 H 1.088388 2.156950 3.413059 3.892325 3.408048 9 H 2.154538 1.089466 2.163283 3.418480 3.887549 10 C 3.793894 2.506140 1.500092 2.531774 3.814832 11 C 4.288567 3.783522 2.496407 1.485136 2.514992 12 H 3.407892 3.886427 3.419248 2.163402 1.088350 13 H 2.160223 3.407079 3.892777 3.412818 2.156278 14 H 4.820602 4.213666 2.906946 2.153286 3.191970 15 S 5.122999 4.312693 3.015477 2.690731 3.863466 16 O 4.975623 4.366870 3.361899 3.031945 3.858181 17 O 4.850930 3.691027 2.481421 2.944171 4.315100 18 H 4.828631 4.586385 3.428341 2.165936 2.648399 19 H 4.327171 3.087826 2.162342 3.018337 4.284178 6 7 8 9 10 6 C 0.000000 7 H 4.829916 0.000000 8 H 2.160442 4.733960 0.000000 9 H 3.406304 2.438496 2.479790 0.000000 10 C 4.303535 1.110200 4.662115 2.707026 0.000000 11 C 3.792658 3.936824 5.376866 4.657496 2.906475 12 H 2.155520 5.539492 4.305334 4.975788 4.692473 13 H 1.089169 5.897295 2.487547 4.304051 5.392681 14 H 4.409474 4.123729 5.890941 4.999666 3.021211 15 S 4.938747 3.471941 6.152278 4.927312 2.741755 16 O 4.758806 3.912496 5.917389 4.990880 3.444388 17 O 5.100526 2.010530 5.791174 3.992842 1.435339 18 H 4.036242 4.996786 5.897193 5.545615 3.993835 19 H 4.808996 1.811578 5.167970 3.224592 1.110790 11 12 13 14 15 11 C 0.000000 12 H 2.732283 0.000000 13 H 4.668954 2.481207 0.000000 14 H 1.105463 3.394614 5.288851 0.000000 15 S 1.838138 4.209286 5.879538 2.429121 0.000000 16 O 2.657837 4.176070 5.592391 3.578816 1.458341 17 O 2.645330 4.980029 6.161666 2.833640 1.672669 18 H 1.103708 2.408772 4.722598 1.768827 2.442799 19 H 3.219226 5.105298 5.877458 2.935256 3.346381 16 17 18 19 16 O 0.000000 17 O 2.614122 0.000000 18 H 2.960137 3.632358 0.000000 19 H 4.327444 2.025460 4.312427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559379 0.7944971 0.6640186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7075142974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000265 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770772741930E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061897 0.000043005 0.000093741 2 6 0.000042672 -0.000061917 -0.000046862 3 6 -0.000023657 -0.000042722 -0.000113522 4 6 0.000035274 -0.000064994 -0.000073355 5 6 0.000074815 0.000036887 0.000058386 6 6 0.000106398 0.000055547 0.000158205 7 1 -0.000054572 -0.000135536 0.000070190 8 1 0.000001661 0.000007019 0.000015311 9 1 0.000002450 -0.000009845 -0.000006674 10 6 -0.000109064 0.000001162 -0.000248958 11 6 0.000024189 -0.000122825 -0.000101157 12 1 0.000006543 0.000008096 0.000008093 13 1 -0.000001026 0.000021567 0.000023849 14 1 0.000006540 -0.000028842 -0.000016202 15 16 -0.000126514 -0.000020317 0.000088196 16 8 -0.000181337 0.000269281 -0.000060987 17 8 0.000131896 0.000101446 0.000362669 18 1 0.000003471 0.000001947 -0.000024147 19 1 -0.000001634 -0.000058958 -0.000186777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362669 RMS 0.000098992 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177473121 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.41610 # 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 3.001271 0.176911 -0.541964 2 6 0 1.965956 1.112933 -0.550039 3 6 0 0.729742 0.808173 0.038441 4 6 0 0.533996 -0.453811 0.632114 5 6 0 1.577279 -1.393563 0.629756 6 6 0 2.805414 -1.077194 0.047820 7 1 0 -0.269202 2.541498 -0.823644 8 1 0 3.957942 0.419409 -1.000833 9 1 0 2.119662 2.083174 -1.021212 10 6 0 -0.356902 1.842622 0.034706 11 6 0 -0.791172 -0.786783 1.214272 12 1 0 1.425308 -2.374387 1.076346 13 1 0 3.611135 -1.810029 0.047102 14 1 0 -0.967771 -0.241248 2.159606 15 16 0 -2.079254 -0.290012 0.001715 16 8 0 -1.793792 -1.002471 -1.238442 17 8 0 -1.694973 1.335745 -0.074991 18 1 0 -0.895485 -1.860054 1.450024 19 1 0 -0.355534 2.422554 0.982301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395736 0.000000 3 C 2.428005 1.402644 0.000000 4 C 2.804232 2.429543 1.408321 0.000000 5 C 2.422204 2.797410 2.432203 1.404129 0.000000 6 C 1.399637 2.420492 2.804124 2.426797 1.395369 7 H 4.045566 2.666756 2.178416 3.425819 4.583292 8 H 1.088387 2.156896 3.413577 3.892613 3.407821 9 H 2.154240 1.089494 2.163416 3.418204 3.886846 10 C 3.792686 2.504005 1.500298 2.534601 3.816809 11 C 4.289021 3.784635 2.497927 1.485210 2.513842 12 H 3.407596 3.885721 3.419027 2.163421 1.088372 13 H 2.160293 3.406890 3.893262 3.413261 2.156270 14 H 4.819402 4.216958 2.912418 2.152608 3.185208 15 S 5.130823 4.316991 3.016259 2.693197 3.870723 16 O 4.986848 4.368585 3.358137 3.036215 3.873917 17 O 4.859596 3.698340 2.484038 2.944624 4.318961 18 H 4.827210 4.585492 3.428318 2.165620 2.646699 19 H 4.316762 3.074489 2.162157 3.031068 4.292179 6 7 8 9 10 6 C 0.000000 7 H 4.827799 0.000000 8 H 2.160513 4.733223 0.000000 9 H 3.406026 2.440443 2.479477 0.000000 10 C 4.304154 1.110353 4.660017 2.702997 0.000000 11 C 3.792147 3.937386 5.377330 4.659076 2.914402 12 H 2.155288 5.535996 4.305137 4.975111 4.695152 13 H 1.089144 5.894998 2.487737 4.303815 5.393268 14 H 4.404017 4.139016 5.889609 5.005275 3.038236 15 S 4.947905 3.460485 6.160854 4.930445 2.741480 16 O 4.776269 3.880225 5.929641 4.988338 3.432217 17 O 5.107919 2.011752 5.801061 4.000678 1.435059 18 H 4.034315 4.993541 5.895626 5.545012 4.000376 19 H 4.807606 1.811915 5.152813 3.202473 1.110972 11 12 13 14 15 11 C 0.000000 12 H 2.729889 0.000000 13 H 4.667936 2.481065 0.000000 14 H 1.105645 3.383868 5.281111 0.000000 15 S 1.837452 4.216801 5.890080 2.427811 0.000000 16 O 2.658491 4.195593 5.614090 3.578897 1.458451 17 O 2.642760 4.982651 6.169732 2.830045 1.672316 18 H 1.103798 2.406295 4.720203 1.768972 2.442118 19 H 3.247065 5.117703 5.875697 2.976025 3.360175 16 17 18 19 16 O 0.000000 17 O 2.613549 0.000000 18 H 2.961462 3.630149 0.000000 19 H 4.327942 2.023146 4.341779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613627 0.7922558 0.6623850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372542321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771264762986E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-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 0.000049409 0.000039294 0.000080961 2 6 0.000036923 -0.000052082 -0.000034184 3 6 -0.000024530 -0.000025850 -0.000094110 4 6 0.000029056 -0.000055550 -0.000061155 5 6 0.000060160 0.000032571 0.000047109 6 6 0.000085192 0.000046087 0.000132113 7 1 -0.000056484 -0.000142756 0.000090446 8 1 0.000000409 0.000006159 0.000013480 9 1 0.000002311 -0.000008151 -0.000004922 10 6 -0.000119607 0.000010683 -0.000222271 11 6 0.000019836 -0.000105582 -0.000085627 12 1 0.000005045 0.000006967 0.000006444 13 1 -0.000002030 0.000018402 0.000019655 14 1 0.000005775 -0.000026027 -0.000015936 15 16 -0.000103125 -0.000020811 0.000072139 16 8 -0.000148426 0.000238230 -0.000044396 17 8 0.000165875 0.000107207 0.000317726 18 1 0.000002824 0.000003851 -0.000021465 19 1 -0.000008614 -0.000072644 -0.000196007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317726 RMS 0.000090333 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 = 0.219211356 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.68179 # 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 3.006004 0.178718 -0.536425 2 6 0 1.967483 1.110866 -0.552280 3 6 0 0.729180 0.804277 0.031570 4 6 0 0.534924 -0.456441 0.627903 5 6 0 1.581755 -1.392561 0.633269 6 6 0 2.811669 -1.074158 0.056535 7 1 0 -0.277340 2.518814 -0.856555 8 1 0 3.964029 0.423170 -0.991410 9 1 0 2.120274 2.080175 -1.025728 10 6 0 -0.356840 1.839628 0.018433 11 6 0 -0.789855 -0.794130 1.208440 12 1 0 1.430996 -2.372396 1.082489 13 1 0 3.619923 -1.804140 0.062366 14 1 0 -0.964698 -0.255277 2.158135 15 16 0 -2.082233 -0.290108 0.004530 16 8 0 -1.800867 -0.991482 -1.243009 17 8 0 -1.698029 1.335967 -0.059621 18 1 0 -0.892673 -1.869171 1.437089 19 1 0 -0.342266 2.440717 0.952841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395592 0.000000 3 C 2.428553 1.402952 0.000000 4 C 2.804518 2.429302 1.408104 0.000000 5 C 2.421897 2.796687 2.432082 1.404353 0.000000 6 C 1.399667 2.420256 2.804622 2.427263 1.395238 7 H 4.044611 2.667233 2.177495 3.422796 4.579810 8 H 1.088385 2.156840 3.414086 3.892898 3.407593 9 H 2.153944 1.089522 2.163548 3.417931 3.886151 10 C 3.791465 2.501856 1.500521 2.537445 3.818798 11 C 4.289468 3.785771 2.499479 1.485294 2.512664 12 H 3.407303 3.885023 3.418805 2.163441 1.088395 13 H 2.160364 3.406701 3.893737 3.413700 2.156259 14 H 4.818244 4.220235 2.917903 2.151962 3.178530 15 S 5.138344 4.321223 3.017027 2.695509 3.877567 16 O 4.997462 4.370061 3.354167 3.040148 3.888883 17 O 4.867699 3.705316 2.486434 2.944740 4.322262 18 H 4.825794 4.584616 3.428296 2.165322 2.645010 19 H 4.306444 3.060855 2.162099 3.044432 4.300930 6 7 8 9 10 6 C 0.000000 7 H 4.825470 0.000000 8 H 2.160582 4.732771 0.000000 9 H 3.405751 2.443272 2.479168 0.000000 10 C 4.304771 1.110504 4.657901 2.698932 0.000000 11 C 3.791607 3.937318 5.377786 4.660686 2.922379 12 H 2.155055 5.531929 4.304940 4.974442 4.697842 13 H 1.089120 5.892454 2.487924 4.303580 5.393850 14 H 4.398663 4.154082 5.888317 5.010826 3.055559 15 S 4.956583 3.448064 6.169112 4.933634 2.740976 16 O 4.792822 3.846122 5.941260 4.985744 3.419303 17 O 5.114643 2.013104 5.810364 4.008323 1.434766 18 H 4.032385 4.989373 5.894064 5.544426 4.006855 19 H 4.806768 1.812244 5.137585 3.179439 1.111143 11 12 13 14 15 11 C 0.000000 12 H 2.727447 0.000000 13 H 4.666878 2.480921 0.000000 14 H 1.105826 3.373211 5.273516 0.000000 15 S 1.836757 4.223824 5.900019 2.426543 0.000000 16 O 2.659078 4.214238 5.634659 3.578960 1.458577 17 O 2.640089 4.984693 6.177036 2.826353 1.672079 18 H 1.103886 2.403833 4.717798 1.769109 2.441458 19 H 3.275653 5.131016 5.874581 3.018036 3.374046 16 17 18 19 16 O 0.000000 17 O 2.613045 0.000000 18 H 2.962783 3.627898 0.000000 19 H 4.327732 2.020803 4.371793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667174 0.7901587 0.6608476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5740943499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771696540205E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-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 0.000040368 0.000036318 0.000071107 2 6 0.000031841 -0.000044311 -0.000024893 3 6 -0.000025638 -0.000011847 -0.000080009 4 6 0.000024150 -0.000048347 -0.000051978 5 6 0.000049593 0.000029137 0.000039034 6 6 0.000069816 0.000039169 0.000112720 7 1 -0.000057844 -0.000149051 0.000109753 8 1 -0.000000451 0.000005479 0.000012047 9 1 0.000002102 -0.000006818 -0.000003653 10 6 -0.000128095 0.000018547 -0.000200794 11 6 0.000016605 -0.000092679 -0.000074016 12 1 0.000004009 0.000006064 0.000005265 13 1 -0.000002490 0.000015860 0.000016551 14 1 0.000005220 -0.000023840 -0.000015773 15 16 -0.000085973 -0.000020616 0.000060227 16 8 -0.000124616 0.000214917 -0.000031951 17 8 0.000194179 0.000112986 0.000280159 18 1 0.000002340 0.000005268 -0.000019433 19 1 -0.000015117 -0.000086235 -0.000204363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280159 RMS 0.000085025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261703002 at pt 273 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.94748 # 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 3.010557 0.180575 -0.530879 2 6 0 1.969018 1.108975 -0.554171 3 6 0 0.728624 0.800490 0.024950 4 6 0 0.535783 -0.458999 0.623827 5 6 0 1.585995 -1.391587 0.636617 6 6 0 2.817594 -1.071200 0.064921 7 1 0 -0.286176 2.494695 -0.890034 8 1 0 3.969900 0.426973 -0.982016 9 1 0 2.120996 2.077450 -1.029644 10 6 0 -0.357031 1.836390 0.001682 11 6 0 -0.788609 -0.801432 1.202707 12 1 0 1.436359 -2.370493 1.088291 13 1 0 3.628197 -1.798460 0.076921 14 1 0 -0.961732 -0.269320 2.156718 15 16 0 -2.085111 -0.290225 0.007359 16 8 0 -1.807591 -0.980403 -1.247432 17 8 0 -1.700649 1.336128 -0.044160 18 1 0 -0.889932 -1.878198 1.424211 19 1 0 -0.329489 2.459182 0.921661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395447 0.000000 3 C 2.429086 1.403254 0.000000 4 C 2.804801 2.429071 1.407890 0.000000 5 C 2.421594 2.795979 2.431959 1.404575 0.000000 6 C 1.399697 2.420025 2.805106 2.427721 1.395107 7 H 4.043834 2.668132 2.176544 3.419312 4.575902 8 H 1.088383 2.156781 3.414581 3.893179 3.407366 9 H 2.153653 1.089548 2.163676 3.417665 3.885470 10 C 3.790250 2.499722 1.500759 2.540274 3.820776 11 C 4.289910 3.786923 2.501053 1.485388 2.511471 12 H 3.407016 3.884341 3.418584 2.163463 1.088419 13 H 2.160435 3.406513 3.894196 3.414131 2.156246 14 H 4.817122 4.223496 2.923394 2.151345 3.171924 15 S 5.145599 4.325395 3.017793 2.697703 3.884068 16 O 5.007581 4.371372 3.350063 3.043825 3.903221 17 O 4.875209 3.711895 2.488584 2.944540 4.325034 18 H 4.824390 4.583753 3.428268 2.165041 2.643352 19 H 4.296258 3.047011 2.162164 3.058296 4.310308 6 7 8 9 10 6 C 0.000000 7 H 4.822959 0.000000 8 H 2.160650 4.732665 0.000000 9 H 3.405484 2.447051 2.478869 0.000000 10 C 4.305383 1.110650 4.655798 2.694876 0.000000 11 C 3.791047 3.936554 5.378235 4.662312 2.930329 12 H 2.154823 5.527291 4.304744 4.973788 4.700513 13 H 1.089095 5.889694 2.488104 4.303350 5.394427 14 H 4.393397 4.168795 5.887060 5.016318 3.073086 15 S 4.964852 3.434714 6.177086 4.936861 2.740216 16 O 4.808623 3.810347 5.952358 4.983141 3.405691 17 O 5.120708 2.014575 5.819043 4.015682 1.434459 18 H 4.030468 4.984219 5.892513 5.543847 4.013195 19 H 4.806426 1.812561 5.122363 3.155659 1.111301 11 12 13 14 15 11 C 0.000000 12 H 2.724982 0.000000 13 H 4.665795 2.480775 0.000000 14 H 1.106007 3.362633 5.266049 0.000000 15 S 1.836057 4.230446 5.909442 2.425316 0.000000 16 O 2.659611 4.232158 5.654283 3.579015 1.458720 17 O 2.637358 4.986211 6.183600 2.822645 1.671972 18 H 1.103972 2.401422 4.715405 1.769239 2.440815 19 H 3.304751 5.145069 5.874043 3.061016 3.387830 16 17 18 19 16 O 0.000000 17 O 2.612588 0.000000 18 H 2.964086 3.625640 0.000000 19 H 4.326719 2.018449 4.402217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720180 0.7881882 0.6593968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5174729716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo irc.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084534315E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-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 0.000034359 0.000034345 0.000064216 2 6 0.000027817 -0.000038336 -0.000018146 3 6 -0.000026742 -0.000000785 -0.000070593 4 6 0.000020454 -0.000043151 -0.000045583 5 6 0.000042524 0.000026528 0.000033453 6 6 0.000059286 0.000034474 0.000099204 7 1 -0.000058496 -0.000153789 0.000127136 8 1 -0.000000985 0.000004994 0.000011030 9 1 0.000001883 -0.000005795 -0.000002746 10 6 -0.000134246 0.000024443 -0.000185053 11 6 0.000014329 -0.000083841 -0.000066028 12 1 0.000003342 0.000005369 0.000004453 13 1 -0.000002587 0.000013929 0.000014379 14 1 0.000004865 -0.000022312 -0.000015796 15 16 -0.000074264 -0.000019886 0.000052376 16 8 -0.000109114 0.000198564 -0.000022873 17 8 0.000216567 0.000117949 0.000249685 18 1 0.000002009 0.000006331 -0.000018044 19 1 -0.000021002 -0.000099031 -0.000211069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249685 RMS 0.000082212 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300306931 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 12.21317 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 -12.21317 2 -0.07176 -11.94748 3 -0.07172 -11.68179 4 -0.07167 -11.41610 5 -0.07161 -11.15041 6 -0.07155 -10.88472 7 -0.07147 -10.61903 8 -0.07138 -10.35333 9 -0.07127 -10.08762 10 -0.07115 -9.82191 11 -0.07101 -9.55620 12 -0.07085 -9.29050 13 -0.07067 -9.02479 14 -0.07046 -8.75910 15 -0.07024 -8.49341 16 -0.06999 -8.22772 17 -0.06971 -7.96205 18 -0.06940 -7.69640 19 -0.06906 -7.43076 20 -0.06869 -7.16514 21 -0.06828 -6.89955 22 -0.06782 -6.63399 23 -0.06732 -6.36844 24 -0.06675 -6.10291 25 -0.06612 -5.83740 26 -0.06541 -5.57191 27 -0.06461 -5.30648 28 -0.06369 -5.04123 29 -0.06261 -4.77635 30 -0.06129 -4.51185 31 -0.05961 -4.24739 32 -0.05738 -3.98311 33 -0.05440 -3.71861 34 -0.05049 -3.45347 35 -0.04565 -3.18798 36 -0.04009 -2.92234 37 -0.03406 -2.65667 38 -0.02786 -2.39098 39 -0.02179 -2.12528 40 -0.01616 -1.85959 41 -0.01122 -1.59390 42 -0.00718 -1.32821 43 -0.00413 -1.06254 44 -0.00205 -0.79688 45 -0.00079 -0.53124 46 -0.00017 -0.26566 47 0.00000 0.00000 48 -0.00013 0.26566 49 -0.00045 0.53128 50 -0.00087 0.79694 51 -0.00135 1.06262 52 -0.00185 1.32829 53 -0.00235 1.59397 54 -0.00282 1.85966 55 -0.00327 2.12534 56 -0.00369 2.39102 57 -0.00407 2.65670 58 -0.00442 2.92239 59 -0.00474 3.18807 60 -0.00503 3.45375 61 -0.00529 3.71944 62 -0.00553 3.98512 63 -0.00574 4.25080 64 -0.00594 4.51649 65 -0.00611 4.78217 66 -0.00627 5.04785 67 -0.00642 5.31353 68 -0.00655 5.57922 69 -0.00667 5.84490 70 -0.00679 6.11058 71 -0.00689 6.37626 72 -0.00698 6.64194 73 -0.00706 6.90761 74 -0.00714 7.17328 75 -0.00721 7.43894 76 -0.00727 7.70458 77 -0.00733 7.97021 78 -0.00739 8.23583 79 -0.00744 8.50142 80 -0.00748 8.76701 81 -0.00753 9.03259 82 -0.00757 9.29816 83 -0.00761 9.56374 84 -0.00765 9.82933 -------------------------------------------------------------------------- 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 3.010557 0.180575 -0.530879 2 6 0 1.969018 1.108975 -0.554171 3 6 0 0.728624 0.800490 0.024950 4 6 0 0.535783 -0.458999 0.623827 5 6 0 1.585995 -1.391587 0.636617 6 6 0 2.817594 -1.071200 0.064921 7 1 0 -0.286176 2.494695 -0.890034 8 1 0 3.969900 0.426973 -0.982016 9 1 0 2.120996 2.077450 -1.029644 10 6 0 -0.357031 1.836390 0.001682 11 6 0 -0.788609 -0.801432 1.202707 12 1 0 1.436359 -2.370493 1.088291 13 1 0 3.628197 -1.798460 0.076921 14 1 0 -0.961732 -0.269320 2.156718 15 16 0 -2.085111 -0.290225 0.007359 16 8 0 -1.807591 -0.980403 -1.247432 17 8 0 -1.700649 1.336128 -0.044160 18 1 0 -0.889932 -1.878198 1.424211 19 1 0 -0.329489 2.459182 0.921661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395447 0.000000 3 C 2.429086 1.403254 0.000000 4 C 2.804801 2.429071 1.407890 0.000000 5 C 2.421594 2.795979 2.431959 1.404575 0.000000 6 C 1.399697 2.420025 2.805106 2.427721 1.395107 7 H 4.043834 2.668132 2.176544 3.419312 4.575902 8 H 1.088383 2.156781 3.414581 3.893179 3.407366 9 H 2.153653 1.089548 2.163676 3.417665 3.885470 10 C 3.790250 2.499722 1.500759 2.540274 3.820776 11 C 4.289910 3.786923 2.501053 1.485388 2.511471 12 H 3.407016 3.884341 3.418584 2.163463 1.088419 13 H 2.160435 3.406513 3.894196 3.414131 2.156246 14 H 4.817122 4.223496 2.923394 2.151345 3.171924 15 S 5.145599 4.325395 3.017793 2.697703 3.884068 16 O 5.007581 4.371372 3.350063 3.043825 3.903221 17 O 4.875209 3.711895 2.488584 2.944540 4.325034 18 H 4.824390 4.583753 3.428268 2.165041 2.643352 19 H 4.296258 3.047011 2.162164 3.058296 4.310308 6 7 8 9 10 6 C 0.000000 7 H 4.822959 0.000000 8 H 2.160650 4.732665 0.000000 9 H 3.405484 2.447051 2.478869 0.000000 10 C 4.305383 1.110650 4.655798 2.694876 0.000000 11 C 3.791047 3.936554 5.378235 4.662312 2.930329 12 H 2.154823 5.527291 4.304744 4.973788 4.700513 13 H 1.089095 5.889694 2.488104 4.303350 5.394427 14 H 4.393397 4.168795 5.887060 5.016318 3.073086 15 S 4.964852 3.434714 6.177086 4.936861 2.740216 16 O 4.808623 3.810347 5.952358 4.983141 3.405691 17 O 5.120708 2.014575 5.819043 4.015682 1.434459 18 H 4.030468 4.984219 5.892513 5.543847 4.013195 19 H 4.806426 1.812561 5.122363 3.155659 1.111301 11 12 13 14 15 11 C 0.000000 12 H 2.724982 0.000000 13 H 4.665795 2.480775 0.000000 14 H 1.106007 3.362633 5.266049 0.000000 15 S 1.836057 4.230446 5.909442 2.425316 0.000000 16 O 2.659611 4.232158 5.654283 3.579015 1.458720 17 O 2.637358 4.986211 6.183600 2.822645 1.671972 18 H 1.103972 2.401422 4.715405 1.769239 2.440815 19 H 3.304751 5.145069 5.874043 3.061016 3.387830 16 17 18 19 16 O 0.000000 17 O 2.612588 0.000000 18 H 2.964086 3.625640 0.000000 19 H 4.326719 2.018449 4.402217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720180 0.7881882 0.6593968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194253 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850090 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010963 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846203 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807123 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777256 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675146 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810778 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.860772 Mulliken charges: 1 1 C -0.164454 2 C -0.125182 3 C -0.111337 4 C 0.100499 5 C -0.194253 6 C -0.111143 7 H 0.146452 8 H 0.149910 9 H 0.147115 10 C -0.010963 11 C -0.609071 12 H 0.153797 13 H 0.145569 14 H 0.192877 15 S 1.222744 16 O -0.675146 17 O -0.585865 18 H 0.189222 19 H 0.139228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014544 2 C 0.021933 3 C -0.111337 4 C 0.100499 5 C -0.040456 6 C 0.034427 10 C 0.274717 11 C -0.226973 15 S 1.222744 16 O -0.675146 17 O -0.585865 APT charges: 1 1 C -0.164454 2 C -0.125182 3 C -0.111337 4 C 0.100499 5 C -0.194253 6 C -0.111143 7 H 0.146452 8 H 0.149910 9 H 0.147115 10 C -0.010963 11 C -0.609071 12 H 0.153797 13 H 0.145569 14 H 0.192877 15 S 1.222744 16 O -0.675146 17 O -0.585865 18 H 0.189222 19 H 0.139228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014544 2 C 0.021933 3 C -0.111337 4 C 0.100499 5 C -0.040456 6 C 0.034427 10 C 0.274717 11 C -0.226973 15 S 1.222744 16 O -0.675146 17 O -0.585865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7459 Y= 0.9021 Z= 3.7648 Tot= 3.9426 N-N= 3.445174729716D+02 E-N=-6.173569398886D+02 KE=-3.445381320787D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.259 -2.019 97.434 -11.231 -8.923 52.371 This type of calculation cannot be archived. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 14:06:53 2016.