Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2580. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3daexoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------- ex3daexoIRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.13037 1.19741 -0.14337 C 0.88536 0.81545 0.51381 C 0.58463 -0.60644 0.64633 C 1.56563 -1.55528 0.12462 C 2.71875 -1.13953 -0.45112 C 3.01055 0.27166 -0.5929 H 2.32776 2.26492 -0.24799 H 1.33706 -2.61444 0.23609 H 3.45786 -1.84886 -0.82397 H 3.94752 0.55307 -1.0682 C -0.63161 -1.04443 1.10559 H -1.2472 -0.46892 1.78913 C -0.04294 1.76566 0.85108 H 0.06649 2.80515 0.56458 H -0.86729 1.59264 1.53326 H -0.88962 -2.09564 1.12539 S -1.98394 -0.16858 -0.60379 O -3.25499 -0.6512 -0.16751 O -1.45927 1.18649 -0.55398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130374 1.197408 -0.143369 2 6 0 0.885359 0.815450 0.513805 3 6 0 0.584631 -0.606444 0.646330 4 6 0 1.565628 -1.555281 0.124624 5 6 0 2.718750 -1.139528 -0.451115 6 6 0 3.010545 0.271660 -0.592901 7 1 0 2.327757 2.264923 -0.247990 8 1 0 1.337061 -2.614436 0.236087 9 1 0 3.457860 -1.848857 -0.823969 10 1 0 3.947522 0.553072 -1.068199 11 6 0 -0.631611 -1.044429 1.105589 12 1 0 -1.247198 -0.468916 1.789130 13 6 0 -0.042937 1.765662 0.851076 14 1 0 0.066487 2.805146 0.564584 15 1 0 -0.867293 1.592643 1.533259 16 1 0 -0.889619 -2.095643 1.125391 17 16 0 -1.983938 -0.168575 -0.603789 18 8 0 -3.254985 -0.651200 -0.167509 19 8 0 -1.459265 1.186485 -0.553978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458709 0.000000 3 C 2.503363 1.459378 0.000000 4 C 2.822774 2.496917 1.461104 0.000000 5 C 2.429437 2.848567 2.458257 1.354259 0.000000 6 C 1.354175 2.457015 2.862135 2.437281 1.447998 7 H 1.090639 2.182158 3.476067 3.913265 3.432845 8 H 3.911967 3.470631 2.183227 1.089255 2.134635 9 H 3.391927 3.937757 3.458441 2.136951 1.090161 10 H 2.138342 3.456649 3.948813 3.397263 2.180726 11 C 3.770184 2.471954 1.371858 2.459903 3.695577 12 H 4.233105 2.797114 2.163447 3.444236 4.604038 13 C 2.456647 1.370543 2.462245 3.760835 4.214587 14 H 2.710286 2.152213 3.451681 4.631880 4.860720 15 H 3.457354 2.171429 2.780415 4.220519 4.925668 16 H 4.644814 3.463964 2.149564 2.705876 4.052142 17 S 4.359525 3.232675 2.889995 3.879814 4.804304 18 O 5.693859 4.444963 3.925174 4.913351 6.000367 19 O 3.613063 2.602900 2.972010 4.138570 4.782962 6 7 8 9 10 6 C 0.000000 7 H 2.135008 0.000000 8 H 3.437633 5.002395 0.000000 9 H 2.179467 4.304889 2.491509 0.000000 10 H 1.087670 2.495359 4.306829 2.463469 0.000000 11 C 4.228742 4.641319 2.663949 4.592828 5.314680 12 H 4.934663 4.940044 3.700486 5.556086 6.016137 13 C 3.693354 2.660338 4.633343 5.303405 4.591052 14 H 4.052876 2.462815 5.576212 5.923617 4.774961 15 H 4.615537 3.719295 4.923550 6.008943 5.570524 16 H 4.875236 5.590368 2.453184 4.770899 5.935104 17 S 5.013859 4.963791 4.209117 5.699561 5.993219 18 O 6.347401 6.298989 5.010396 6.850373 7.357827 19 O 4.562633 3.949455 4.784417 5.784835 5.467996 11 12 13 14 15 11 C 0.000000 12 H 1.085076 0.000000 13 C 2.882347 2.706202 0.000000 14 H 3.949589 3.734269 1.083780 0.000000 15 H 2.681902 2.111829 1.083915 1.811198 0.000000 16 H 1.082595 1.792945 3.962549 5.024577 3.710837 17 S 2.349017 2.521716 3.102481 3.796361 2.985927 18 O 2.942363 2.809426 4.146805 4.849171 3.691682 19 O 2.901060 2.876713 2.077404 2.489812 2.207250 16 17 18 19 16 H 0.000000 17 S 2.810905 0.000000 18 O 3.058261 1.427875 0.000000 19 O 3.730568 1.453943 2.598279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113783 0.6908583 0.5919449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166138498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778323265E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259803 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.055095 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.089119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801844 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633191 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638809 Mulliken charges: 1 1 C -0.069767 2 C -0.142573 3 C 0.204525 4 C -0.259803 5 C -0.055095 6 C -0.221149 7 H 0.143321 8 H 0.160587 9 H 0.141272 10 H 0.154487 11 C -0.543477 12 H 0.178585 13 C -0.089119 14 H 0.147766 15 H 0.147592 16 H 0.176693 17 S 1.198156 18 O -0.633191 19 O -0.638809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073554 2 C -0.142573 3 C 0.204525 4 C -0.099215 5 C 0.086177 6 C -0.066662 11 C -0.188200 13 C 0.206238 17 S 1.198156 18 O -0.633191 19 O -0.638809 APT charges: 1 1 C -0.069767 2 C -0.142573 3 C 0.204525 4 C -0.259803 5 C -0.055095 6 C -0.221149 7 H 0.143321 8 H 0.160587 9 H 0.141272 10 H 0.154487 11 C -0.543477 12 H 0.178585 13 C -0.089119 14 H 0.147766 15 H 0.147592 16 H 0.176693 17 S 1.198156 18 O -0.633191 19 O -0.638809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073554 2 C -0.142573 3 C 0.204525 4 C -0.099215 5 C 0.086177 6 C -0.066662 11 C -0.188200 13 C 0.206238 17 S 1.198156 18 O -0.633191 19 O -0.638809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166138498D+02 E-N=-6.031500227566D+02 KE=-3.430472236866D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.270 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003470 0.000001042 0.000002932 2 6 0.000009723 -0.000009296 -0.000000200 3 6 0.000003820 0.000002550 -0.000003202 4 6 -0.000002308 0.000000527 0.000001407 5 6 0.000001269 0.000002052 -0.000000569 6 6 0.000001300 -0.000002677 -0.000000800 7 1 0.000000095 -0.000000172 0.000000034 8 1 -0.000000021 0.000000078 -0.000000163 9 1 0.000000188 -0.000000202 -0.000000147 10 1 -0.000000382 -0.000000137 0.000000121 11 6 -0.000006336 0.000003530 -0.000001379 12 1 0.000000288 -0.000000745 -0.000001203 13 6 -0.000019027 0.000000282 -0.000015112 14 1 0.000002888 0.000002039 0.000003194 15 1 0.000001466 -0.000000147 0.000003490 16 1 -0.000000360 0.000001075 -0.000000883 17 16 0.000001810 -0.000012792 0.000004861 18 8 0.000000659 -0.000000155 0.000000572 19 8 0.000008398 0.000013148 0.000007046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019027 RMS 0.000005006 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 0.2694 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 2.175113 1.198094 -0.124472 2 6 0 0.931628 0.813379 0.528730 3 6 0 0.632350 -0.604050 0.661485 4 6 0 1.612240 -1.553235 0.144115 5 6 0 2.766643 -1.137189 -0.432179 6 6 0 3.057732 0.272240 -0.573664 7 1 0 2.372618 2.265557 -0.228730 8 1 0 1.384360 -2.612418 0.255840 9 1 0 3.505227 -1.847509 -0.804350 10 1 0 3.994815 0.555499 -1.047491 11 6 0 -0.594652 -1.039287 1.109594 12 1 0 -1.197604 -0.470822 1.810916 13 6 0 -0.011769 1.761250 0.853764 14 1 0 0.093416 2.798966 0.557703 15 1 0 -0.818508 1.591680 1.558848 16 1 0 -0.849648 -2.091424 1.129948 17 16 0 -1.930269 -0.169359 -0.579490 18 8 0 -3.206410 -0.647278 -0.148236 19 8 0 -1.399292 1.190535 -0.523163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456343 0.000000 3 C 2.499114 1.454749 0.000000 4 C 2.821130 2.492393 1.459044 0.000000 5 C 2.428608 2.845232 2.456735 1.355676 0.000000 6 C 1.355727 2.455285 2.859363 2.436599 1.446112 7 H 1.090576 2.181518 3.472127 3.911568 3.431520 8 H 3.910234 3.466341 2.182569 1.089164 2.135504 9 H 3.392216 3.934570 3.456629 2.137658 1.090216 10 H 2.139207 3.454575 3.946052 3.397551 2.179956 11 C 3.768341 2.469677 1.376868 2.463060 3.699318 12 H 4.231576 2.797643 2.165104 3.441666 4.603345 13 C 2.461005 1.376265 2.458964 3.758566 4.215943 14 H 2.713231 2.155457 3.446990 4.628124 4.859972 15 H 3.456913 2.174827 2.780554 4.219064 4.925873 16 H 4.641517 3.460099 2.151292 2.705994 4.053192 17 S 4.350992 3.222480 2.880276 3.871445 4.797852 18 O 5.689178 4.440175 3.923466 4.911783 5.999833 19 O 3.596580 2.584940 2.958293 4.128300 4.773007 6 7 8 9 10 6 C 0.000000 7 H 2.135808 0.000000 8 H 3.436495 5.000610 0.000000 9 H 2.178716 4.304818 2.491418 0.000000 10 H 1.087599 2.495234 4.306837 2.464399 0.000000 11 C 4.230056 4.638728 2.668356 4.596239 5.315973 12 H 4.934192 4.939071 3.697463 5.554413 6.015401 13 C 3.698181 2.666725 4.629866 5.304879 4.595794 14 H 4.056046 2.469366 5.571421 5.923291 4.778149 15 H 4.616684 3.719252 4.921879 6.008944 5.570885 16 H 4.874097 5.586796 2.454850 4.771366 5.934329 17 S 5.007514 4.956479 4.201556 5.693097 5.987576 18 O 6.345548 6.294175 5.010012 6.849606 7.356152 19 O 4.550921 3.933150 4.776821 5.776079 5.456609 11 12 13 14 15 11 C 0.000000 12 H 1.085613 0.000000 13 C 2.871969 2.702682 0.000000 14 H 3.938300 3.732129 1.084237 0.000000 15 H 2.678419 2.112148 1.084770 1.814231 0.000000 16 H 1.082788 1.791966 3.952394 5.013257 3.708124 17 S 2.322423 2.518276 3.076054 3.768217 2.984922 18 O 2.925249 2.811532 4.124407 4.823255 3.691767 19 O 2.878445 2.872057 2.036385 2.446119 2.198408 16 17 18 19 16 H 0.000000 17 S 2.790027 0.000000 18 O 3.045265 1.429308 0.000000 19 O 3.715662 1.460966 2.604573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253797 0.6935001 0.5933539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699140177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.089557 0.001998 0.034227 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392569192741E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485132 -0.000001152 0.000214857 2 6 0.000247731 -0.000761328 -0.000501268 3 6 0.000450576 0.000343780 -0.000531377 4 6 -0.000269254 0.000151314 0.000261638 5 6 0.000161410 0.000283370 0.000022112 6 6 0.000016566 -0.000255924 0.000087138 7 1 -0.000025629 -0.000005854 0.000006024 8 1 -0.000003941 0.000009024 0.000009906 9 1 -0.000005046 0.000003105 0.000008635 10 1 -0.000006252 0.000011739 0.000018464 11 6 -0.001708389 0.000537028 -0.001639080 12 1 0.000117517 -0.000117309 0.000041989 13 6 -0.002628293 -0.000547481 -0.001931242 14 1 -0.000151013 -0.000072834 -0.000170989 15 1 0.000188480 0.000057469 0.000056793 16 1 -0.000047018 0.000020853 -0.000087559 17 16 0.001718261 -0.001088043 0.001863353 18 8 0.000129108 0.000378148 0.000184063 19 8 0.002300319 0.001054094 0.002086543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628293 RMS 0.000812739 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 = 0.000003644 at pt 43 Maximum DWI gradient std dev = 0.070567418 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # 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 2.172454 1.197609 -0.123294 2 6 0 0.931319 0.809604 0.525531 3 6 0 0.633487 -0.602341 0.658321 4 6 0 1.611179 -1.552108 0.145564 5 6 0 2.767229 -1.135766 -0.431783 6 6 0 3.057599 0.271246 -0.572865 7 1 0 2.370304 2.264917 -0.227626 8 1 0 1.383901 -2.611335 0.257003 9 1 0 3.504734 -1.847470 -0.803615 10 1 0 3.994392 0.556721 -1.045769 11 6 0 -0.605558 -1.034732 1.096083 12 1 0 -1.193216 -0.474780 1.817412 13 6 0 -0.029210 1.755592 0.838082 14 1 0 0.075504 2.792147 0.535989 15 1 0 -0.814882 1.591025 1.568683 16 1 0 -0.855475 -2.088260 1.119210 17 16 0 -1.924844 -0.171660 -0.573980 18 8 0 -3.205821 -0.645225 -0.147157 19 8 0 -1.386404 1.195068 -0.510729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453250 0.000000 3 C 2.493825 1.449112 0.000000 4 C 2.819266 2.486819 1.456317 0.000000 5 C 2.427666 2.841034 2.454735 1.357616 0.000000 6 C 1.357845 2.453032 2.855747 2.435752 1.443572 7 H 1.090493 2.180793 3.467363 3.909632 3.429850 8 H 3.908260 3.461179 2.181796 1.089053 2.136663 9 H 3.392686 3.930539 3.454224 2.138628 1.090274 10 H 2.140364 3.451862 3.942465 3.397961 2.178857 11 C 3.766639 2.467609 1.383412 2.466797 3.704088 12 H 4.229771 2.798616 2.167166 3.438073 4.602272 13 C 2.466356 1.383907 2.455876 3.756506 4.218125 14 H 2.715585 2.159399 3.442217 4.624206 4.859060 15 H 3.455682 2.178991 2.781616 4.217858 4.926334 16 H 4.637791 3.455821 2.153458 2.705518 4.054233 17 S 4.343485 3.213949 2.872126 3.863527 4.792209 18 O 5.685283 4.436774 3.923126 4.910358 5.999914 19 O 3.579885 2.567929 2.945728 4.118640 4.763579 6 7 8 9 10 6 C 0.000000 7 H 2.136887 0.000000 8 H 3.434999 4.998568 0.000000 9 H 2.177644 4.304698 2.491251 0.000000 10 H 1.087528 2.494986 4.306792 2.465469 0.000000 11 C 4.231983 4.636339 2.673514 4.600423 5.317874 12 H 4.933498 4.938299 3.693410 5.552009 6.014406 13 C 3.704381 2.674474 4.626509 5.307164 4.601691 14 H 4.059235 2.475316 5.566628 5.922855 4.780876 15 H 4.617808 3.718368 4.920872 6.009170 5.570840 16 H 4.872631 5.582988 2.455975 4.771442 5.933318 17 S 5.002090 4.950269 4.194084 5.686949 5.982514 18 O 6.344412 6.290355 5.009440 6.848933 7.354947 19 O 4.539434 3.916322 4.769979 5.767673 5.444880 11 12 13 14 15 11 C 0.000000 12 H 1.085912 0.000000 13 C 2.860882 2.699733 0.000000 14 H 3.927155 3.731556 1.084745 0.000000 15 H 2.676147 2.114841 1.085422 1.817123 0.000000 16 H 1.083012 1.790215 3.941692 5.002523 3.706859 17 S 2.296632 2.519110 3.049860 3.744005 2.988324 18 O 2.908390 2.817652 4.101886 4.800969 3.696148 19 O 2.857196 2.871577 1.993854 2.404882 2.192572 16 17 18 19 16 H 0.000000 17 S 2.771965 0.000000 18 O 3.034825 1.430854 0.000000 19 O 3.703893 1.470328 2.613262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385381 0.6958874 0.5946068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865702438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464864755401E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 -0.001006625 -0.000077294 0.000501668 2 6 0.000320817 -0.001532964 -0.001147738 3 6 0.000805781 0.000664357 -0.001175530 4 6 -0.000515344 0.000379182 0.000576162 5 6 0.000319141 0.000587790 0.000060988 6 6 0.000019829 -0.000516006 0.000223261 7 1 -0.000060153 -0.000016225 0.000024482 8 1 -0.000011948 0.000025610 0.000026098 9 1 -0.000016212 0.000003550 0.000015948 10 1 -0.000012199 0.000031009 0.000040197 11 6 -0.003901232 0.001436818 -0.004125950 12 1 0.000219642 -0.000199884 0.000138674 13 6 -0.006174607 -0.001629757 -0.004927692 14 1 -0.000426866 -0.000160710 -0.000504215 15 1 0.000297958 0.000064488 0.000184769 16 1 -0.000134905 0.000072841 -0.000246451 17 16 0.004328031 -0.002411479 0.004572908 18 8 0.000242249 0.000822750 0.000460402 19 8 0.005706643 0.002455923 0.005302018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174607 RMS 0.001974838 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 = 0.000005289 at pt 68 Maximum DWI gradient std dev = 0.038367082 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53840 # 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 2.169801 1.197173 -0.121856 2 6 0 0.931653 0.805494 0.522286 3 6 0 0.635271 -0.600516 0.655031 4 6 0 1.609991 -1.550936 0.147149 5 6 0 2.768003 -1.134185 -0.431540 6 6 0 3.057592 0.269930 -0.572161 7 1 0 2.368169 2.264242 -0.226637 8 1 0 1.383391 -2.610255 0.257926 9 1 0 3.504109 -1.847516 -0.803181 10 1 0 3.993883 0.557886 -1.044431 11 6 0 -0.616688 -1.030139 1.083172 12 1 0 -1.187443 -0.479568 1.825375 13 6 0 -0.047227 1.750103 0.822501 14 1 0 0.059547 2.786009 0.516677 15 1 0 -0.809641 1.591532 1.579579 16 1 0 -0.860316 -2.085314 1.110123 17 16 0 -1.919845 -0.174303 -0.568817 18 8 0 -3.205486 -0.643535 -0.146063 19 8 0 -1.373291 1.200671 -0.498475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449601 0.000000 3 C 2.487975 1.443027 0.000000 4 C 2.817419 2.480651 1.453039 0.000000 5 C 2.426722 2.836251 2.452343 1.359983 0.000000 6 C 1.360414 2.450359 2.851546 2.434853 1.440547 7 H 1.090397 2.180002 3.462241 3.907701 3.427997 8 H 3.906301 3.455618 2.180924 1.088934 2.138059 9 H 3.393334 3.925921 3.451322 2.139806 1.090325 10 H 2.141753 3.448647 3.938317 3.398519 2.177504 11 C 3.765307 2.466070 1.391144 2.470925 3.709625 12 H 4.227796 2.799998 2.169475 3.433644 4.600842 13 C 2.472399 1.393062 2.453418 3.754908 4.221050 14 H 2.717590 2.164033 3.437899 4.620554 4.858268 15 H 3.453618 2.183536 2.783457 4.216821 4.926832 16 H 4.634015 3.451590 2.156041 2.704680 4.055375 17 S 4.336580 3.206486 2.864975 3.855836 4.787081 18 O 5.681769 4.434219 3.923648 4.908989 6.000401 19 O 3.563054 2.551643 2.934138 4.109518 4.754613 6 7 8 9 10 6 C 0.000000 7 H 2.138217 0.000000 8 H 3.433287 4.996530 0.000000 9 H 2.176310 4.304569 2.491016 0.000000 10 H 1.087474 2.494672 4.306730 2.466585 0.000000 11 C 4.234459 4.634427 2.679201 4.605149 5.320328 12 H 4.932570 4.937775 3.688620 5.548986 6.013172 13 C 3.711589 2.683126 4.623650 5.310150 4.608404 14 H 4.062572 2.480824 5.562300 5.922549 4.783366 15 H 4.618670 3.716643 4.920485 6.009412 5.570251 16 H 4.871063 5.579308 2.456832 4.771319 5.932272 17 S 4.997223 4.944760 4.186734 5.681008 5.977834 18 O 6.343668 6.287073 5.008892 6.848361 7.354005 19 O 4.528181 3.899179 4.763884 5.759628 5.433028 11 12 13 14 15 11 C 0.000000 12 H 1.086165 0.000000 13 C 2.849909 2.697644 0.000000 14 H 3.916784 3.732515 1.085370 0.000000 15 H 2.675221 2.119576 1.086089 1.819897 0.000000 16 H 1.083270 1.788021 3.931191 4.992806 3.707040 17 S 2.271507 2.522252 3.024203 3.722867 2.994383 18 O 2.891774 2.825942 4.079488 4.781364 3.703166 19 O 2.837352 2.873677 1.950717 2.365768 2.188329 16 17 18 19 16 H 0.000000 17 S 2.755613 0.000000 18 O 3.025980 1.432401 0.000000 19 O 3.694377 1.481291 2.623400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508712 0.6981053 0.5957350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747715636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611400663297E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 -0.001682386 -0.000182377 0.000984605 2 6 0.000582096 -0.002610436 -0.002019178 3 6 0.001428669 0.001085890 -0.002074757 4 6 -0.000865905 0.000710610 0.001042715 5 6 0.000592728 0.001040722 0.000069018 6 6 0.000063431 -0.000965754 0.000377483 7 1 -0.000103089 -0.000033031 0.000045153 8 1 -0.000025249 0.000049366 0.000039392 9 1 -0.000035844 0.000000387 0.000016044 10 1 -0.000024880 0.000056124 0.000055771 11 6 -0.006871678 0.002709864 -0.007326884 12 1 0.000386057 -0.000324279 0.000334260 13 6 -0.011160551 -0.003108932 -0.009060312 14 1 -0.000734135 -0.000278207 -0.000870246 15 1 0.000466717 0.000104842 0.000415134 16 1 -0.000222106 0.000136787 -0.000414533 17 16 0.007500072 -0.004565083 0.007903306 18 8 0.000234204 0.001239253 0.000862557 19 8 0.010471849 0.004934254 0.009620471 ------------------------------------------------------------------- Cartesian Forces: Max 0.011160551 RMS 0.003561153 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016173696 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 2.167159 1.196805 -0.120188 2 6 0 0.932517 0.801229 0.518976 3 6 0 0.637556 -0.598730 0.651625 4 6 0 1.608681 -1.549744 0.148852 5 6 0 2.768954 -1.132480 -0.431423 6 6 0 3.057694 0.268337 -0.571533 7 1 0 2.366197 2.263562 -0.225756 8 1 0 1.382868 -2.609218 0.258629 9 1 0 3.503376 -1.847635 -0.802992 10 1 0 3.993297 0.559011 -1.043440 11 6 0 -0.627933 -1.025560 1.070869 12 1 0 -1.180637 -0.484961 1.834186 13 6 0 -0.065698 1.744766 0.807021 14 1 0 0.045289 2.780509 0.499557 15 1 0 -0.803086 1.593042 1.590873 16 1 0 -0.864477 -2.082558 1.102225 17 16 0 -1.915207 -0.177237 -0.563959 18 8 0 -3.205349 -0.642128 -0.144951 19 8 0 -1.360035 1.207187 -0.486366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445459 0.000000 3 C 2.481799 1.436831 0.000000 4 C 2.815637 2.474119 1.449239 0.000000 5 C 2.425818 2.831076 2.449640 1.362740 0.000000 6 C 1.363384 2.447357 2.846926 2.433929 1.437112 7 H 1.090289 2.179100 3.456980 3.905824 3.426020 8 H 3.904411 3.449891 2.179908 1.088819 2.139663 9 H 3.394158 3.920892 3.447984 2.141171 1.090360 10 H 2.143352 3.445024 3.933778 3.399235 2.175942 11 C 3.764314 2.465107 1.399790 2.475344 3.715798 12 H 4.225595 2.801693 2.171916 3.428470 4.599079 13 C 2.479038 1.403448 2.451671 3.753736 4.224635 14 H 2.719290 2.169124 3.434117 4.617173 4.857629 15 H 3.450665 2.188207 2.785947 4.215821 4.927232 16 H 4.630262 3.447549 2.158909 2.703576 4.056666 17 S 4.330201 3.199950 2.858654 3.848333 4.782407 18 O 5.678568 4.432383 3.924836 4.907644 6.001234 19 O 3.546166 2.536003 2.923479 4.100908 4.746115 6 7 8 9 10 6 C 0.000000 7 H 2.139778 0.000000 8 H 3.431404 4.994551 0.000000 9 H 2.174752 4.304453 2.490702 0.000000 10 H 1.087447 2.494305 4.306669 2.467748 0.000000 11 C 4.237393 4.632966 2.685337 4.610301 5.323245 12 H 4.931368 4.937384 3.683261 5.545409 6.011672 13 C 3.719654 2.692562 4.621283 5.313734 4.615806 14 H 4.066057 2.485946 5.558446 5.922391 4.785673 15 H 4.619141 3.714039 4.920596 6.009531 5.569032 16 H 4.869455 5.575799 2.457557 4.771077 5.931250 17 S 4.992828 4.939868 4.179531 5.675245 5.973473 18 O 6.343234 6.284241 5.008399 6.847865 7.353266 19 O 4.517191 3.881835 4.758517 5.751952 5.421128 11 12 13 14 15 11 C 0.000000 12 H 1.086453 0.000000 13 C 2.839090 2.696264 0.000000 14 H 3.907145 3.734625 1.086101 0.000000 15 H 2.675473 2.125992 1.086823 1.822303 0.000000 16 H 1.083596 1.785508 3.920918 4.984004 3.708447 17 S 2.247085 2.526933 2.999061 3.704440 3.002333 18 O 2.875467 2.835691 4.057206 4.764083 3.712134 19 O 2.818885 2.877588 1.907131 2.328587 2.184948 16 17 18 19 16 H 0.000000 17 S 2.740520 0.000000 18 O 3.018272 1.433931 0.000000 19 O 3.686682 1.493609 2.634714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624177 0.7001750 0.5967482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391638719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853488185948E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002482543 -0.000270204 0.001659791 2 6 0.001056636 -0.003869323 -0.003125913 3 6 0.002312620 0.001482692 -0.003220295 4 6 -0.001326320 0.001104142 0.001655862 5 6 0.000997896 0.001635660 0.000042639 6 6 0.000152512 -0.001617241 0.000547825 7 1 -0.000150494 -0.000053121 0.000064024 8 1 -0.000040447 0.000075592 0.000046734 9 1 -0.000063511 -0.000006509 0.000008663 10 1 -0.000044332 0.000086366 0.000062550 11 6 -0.010477008 0.004230315 -0.010974737 12 1 0.000616435 -0.000494264 0.000602862 13 6 -0.017386843 -0.004874211 -0.014095963 14 1 -0.001039141 -0.000401635 -0.001225332 15 1 0.000709552 0.000195020 0.000708667 16 1 -0.000307453 0.000204138 -0.000583693 17 16 0.011000936 -0.007606355 0.011634179 18 8 0.000104622 0.001618254 0.001373110 19 8 0.016366883 0.008560684 0.014819026 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386843 RMS 0.005497657 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008357977 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07688 # 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 2.164544 1.196514 -0.118341 2 6 0 0.933711 0.797047 0.515580 3 6 0 0.640109 -0.597154 0.648122 4 6 0 1.607283 -1.548562 0.150647 5 6 0 2.770049 -1.130698 -0.431389 6 6 0 3.057875 0.266543 -0.570947 7 1 0 2.364352 2.262900 -0.224981 8 1 0 1.382371 -2.608254 0.259147 9 1 0 3.502558 -1.847813 -0.802979 10 1 0 3.992646 0.560118 -1.042731 11 6 0 -0.639167 -1.021026 1.059087 12 1 0 -1.173150 -0.490776 1.843277 13 6 0 -0.084475 1.739499 0.791593 14 1 0 0.032419 2.775527 0.484298 15 1 0 -0.795494 1.595411 1.601964 16 1 0 -0.868252 -2.079965 1.095020 17 16 0 -1.910826 -0.180423 -0.559331 18 8 0 -3.205361 -0.640910 -0.143818 19 8 0 -1.346684 1.214471 -0.474342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440964 0.000000 3 C 2.475603 1.430932 0.000000 4 C 2.813954 2.467541 1.445021 0.000000 5 C 2.424985 2.825789 2.446765 1.365797 0.000000 6 C 1.366652 2.444186 2.842128 2.433007 1.433388 7 H 1.090171 2.178046 3.451844 3.904035 3.423989 8 H 3.902634 3.444290 2.178711 1.088717 2.141416 9 H 3.395134 3.915719 3.444337 2.142667 1.090368 10 H 2.145099 3.441155 3.929092 3.400094 2.174244 11 C 3.763591 2.464698 1.408938 2.479939 3.722405 12 H 4.223162 2.803593 2.174309 3.422677 4.597002 13 C 2.486141 1.414603 2.450622 3.752893 4.228714 14 H 2.720737 2.174325 3.430903 4.614029 4.857128 15 H 3.446795 2.192662 2.788927 4.214763 4.927402 16 H 4.626598 3.443838 2.161851 2.702315 4.058111 17 S 4.324242 3.194099 2.852872 3.840959 4.778073 18 O 5.675620 4.431077 3.926414 4.906332 6.002343 19 O 3.529275 2.520792 2.913633 4.092785 4.738054 6 7 8 9 10 6 C 0.000000 7 H 2.141519 0.000000 8 H 3.429407 4.992675 0.000000 9 H 2.173036 4.304364 2.490297 0.000000 10 H 1.087457 2.493897 4.306623 2.468967 0.000000 11 C 4.240633 4.631859 2.691805 4.615708 5.326476 12 H 4.929866 4.937037 3.677481 5.541342 6.009897 13 C 3.728334 2.702614 4.619317 5.317732 4.623699 14 H 4.069634 2.490737 5.555012 5.922349 4.787823 15 H 4.619078 3.710511 4.921083 6.009393 5.567093 16 H 4.867856 5.572486 2.458267 4.770774 5.930290 17 S 4.988777 4.935459 4.172459 5.669593 5.969343 18 O 6.343030 6.281751 5.008005 6.847430 7.352674 19 O 4.506444 3.864346 4.753839 5.744627 5.409222 11 12 13 14 15 11 C 0.000000 12 H 1.086856 0.000000 13 C 2.828380 2.695436 0.000000 14 H 3.898105 3.737506 1.086945 0.000000 15 H 2.676732 2.133784 1.087663 1.824086 0.000000 16 H 1.084031 1.782799 3.910841 4.975941 3.710886 17 S 2.223287 2.532392 2.974332 3.688224 3.011436 18 O 2.859514 2.846220 4.035006 4.748662 3.722411 19 O 2.801684 2.882593 1.863174 2.292992 2.181736 16 17 18 19 16 H 0.000000 17 S 2.726187 0.000000 18 O 3.011259 1.435451 0.000000 19 O 3.680367 1.507053 2.646954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732771 0.7021327 0.5976640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862328626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120432286178E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 -0.003295998 -0.000306266 0.002441357 2 6 0.001583392 -0.004982338 -0.004383826 3 6 0.003215574 0.001655893 -0.004491338 4 6 -0.001831900 0.001483826 0.002338215 5 6 0.001485224 0.002273834 0.000005286 6 6 0.000270188 -0.002363683 0.000736141 7 1 -0.000196215 -0.000071651 0.000079242 8 1 -0.000051925 0.000097685 0.000047862 9 1 -0.000095026 -0.000016816 -0.000003569 10 1 -0.000068939 0.000119383 0.000061263 11 6 -0.014211010 0.005790111 -0.014629022 12 1 0.000868721 -0.000683311 0.000869342 13 6 -0.024076425 -0.006775517 -0.019483077 14 1 -0.001310285 -0.000513417 -0.001526798 15 1 0.000992583 0.000325720 0.000981412 16 1 -0.000399155 0.000269213 -0.000760329 17 16 0.014547074 -0.011190270 0.015430669 18 8 -0.000089329 0.001984787 0.001935893 19 8 0.022663449 0.012902816 0.020351275 ------------------------------------------------------------------- Cartesian Forces: Max 0.024076425 RMS 0.007565110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001705 at pt 25 Maximum DWI gradient std dev = 0.005510527 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34615 # 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 2.161985 1.196300 -0.116369 2 6 0 0.934996 0.793169 0.512078 3 6 0 0.642666 -0.595924 0.644543 4 6 0 1.605847 -1.547420 0.152501 5 6 0 2.771246 -1.128897 -0.431390 6 6 0 3.058104 0.264641 -0.570365 7 1 0 2.362601 2.262276 -0.224284 8 1 0 1.381935 -2.607386 0.259530 9 1 0 3.501680 -1.848039 -0.803079 10 1 0 3.991938 0.561234 -1.042224 11 6 0 -0.650270 -1.016538 1.047686 12 1 0 -1.165351 -0.496818 1.852106 13 6 0 -0.103415 1.734183 0.776132 14 1 0 0.020598 2.770909 0.470521 15 1 0 -0.787189 1.598465 1.612305 16 1 0 -0.871942 -2.077479 1.088022 17 16 0 -1.906581 -0.183815 -0.554833 18 8 0 -3.205466 -0.639782 -0.142661 19 8 0 -1.333278 1.222363 -0.462324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436303 0.000000 3 C 2.469694 1.425687 0.000000 4 C 2.812398 2.461238 1.440544 0.000000 5 C 2.424248 2.820688 2.443879 1.369031 0.000000 6 C 1.370084 2.441027 2.837414 2.432108 1.429528 7 H 1.090044 2.176824 3.447078 3.902362 3.421978 8 H 3.901001 3.439085 2.177322 1.088632 2.143242 9 H 3.396226 3.910688 3.440547 2.144222 1.090345 10 H 2.146915 3.437229 3.924516 3.401062 2.172498 11 C 3.763038 2.464747 1.418141 2.484604 3.729217 12 H 4.220511 2.805565 2.176454 3.416425 4.594635 13 C 2.493574 1.426018 2.450174 3.752254 4.233085 14 H 2.722016 2.179291 3.428239 4.611087 4.856747 15 H 3.442046 2.196570 2.792202 4.213578 4.927235 16 H 4.623084 3.440545 2.164651 2.701037 4.059709 17 S 4.318588 3.188629 2.847279 3.833653 4.773938 18 O 5.672867 4.430062 3.928070 4.905065 6.003639 19 O 3.512439 2.505740 2.904424 4.085115 4.730380 6 7 8 9 10 6 C 0.000000 7 H 2.143372 0.000000 8 H 3.427362 4.990931 0.000000 9 H 2.171251 4.304322 2.489792 0.000000 10 H 1.087504 2.493453 4.306603 2.470250 0.000000 11 C 4.244001 4.630974 2.698489 4.621192 5.329839 12 H 4.928058 4.936643 3.671439 5.536875 6.007849 13 C 3.737353 2.713107 4.617614 5.321929 4.631861 14 H 4.073238 2.495284 5.551920 5.922387 4.789844 15 H 4.618378 3.706060 4.921817 6.008899 5.564389 16 H 4.866316 5.569371 2.459098 4.770480 5.929425 17 S 4.984923 4.931384 4.165480 5.663970 5.965332 18 O 6.342966 6.279488 5.007741 6.847032 7.352161 19 O 4.495903 3.846766 4.749783 5.737622 5.397342 11 12 13 14 15 11 C 0.000000 12 H 1.087432 0.000000 13 C 2.817668 2.694957 0.000000 14 H 3.889465 3.740761 1.087924 0.000000 15 H 2.678765 2.142597 1.088647 1.825053 0.000000 16 H 1.084602 1.780001 3.900856 4.968381 3.714111 17 S 2.199957 2.537863 2.949846 3.673659 3.020935 18 O 2.843923 2.856852 4.012806 4.734585 3.733326 19 O 2.785553 2.887970 1.818872 2.258578 2.178016 16 17 18 19 16 H 0.000000 17 S 2.712087 0.000000 18 O 3.004478 1.436973 0.000000 19 O 3.674965 1.521372 2.659860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836134 0.7040225 0.5985068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239279971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166239856401E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-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 -0.003970736 -0.000282198 0.003189724 2 6 0.001887232 -0.005608128 -0.005640710 3 6 0.003788944 0.001471968 -0.005705510 4 6 -0.002267622 0.001762351 0.002966868 5 6 0.001956013 0.002809428 -0.000001533 6 6 0.000382869 -0.003024635 0.000946987 7 1 -0.000233770 -0.000083869 0.000091401 8 1 -0.000054332 0.000109994 0.000045408 9 1 -0.000124241 -0.000029194 -0.000015941 10 1 -0.000095332 0.000151755 0.000055961 11 6 -0.017431971 0.007171965 -0.017847241 12 1 0.001084573 -0.000853120 0.001051007 13 6 -0.030149978 -0.008648196 -0.024506564 14 1 -0.001519500 -0.000601598 -0.001743191 15 1 0.001257875 0.000469079 0.001144444 16 1 -0.000504188 0.000328299 -0.000949031 17 16 0.017872061 -0.014753047 0.018950063 18 8 -0.000262020 0.002379325 0.002476338 19 8 0.028384120 0.017229821 0.025491520 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149978 RMS 0.009470833 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457264 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61543 # 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 2.159511 1.196156 -0.114321 2 6 0 0.936149 0.789742 0.508453 3 6 0 0.644998 -0.595112 0.640894 4 6 0 1.604424 -1.546346 0.154380 5 6 0 2.772499 -1.127133 -0.431382 6 6 0 3.058355 0.262720 -0.569751 7 1 0 2.360922 2.261704 -0.223624 8 1 0 1.381595 -2.606628 0.259831 9 1 0 3.500767 -1.848307 -0.803233 10 1 0 3.991180 0.562377 -1.041843 11 6 0 -0.661161 -1.012082 1.036509 12 1 0 -1.157558 -0.502925 1.860238 13 6 0 -0.122384 1.728713 0.760564 14 1 0 0.009559 2.766535 0.457893 15 1 0 -0.778492 1.602017 1.621467 16 1 0 -0.875800 -2.075037 1.080839 17 16 0 -1.902357 -0.187379 -0.550364 18 8 0 -3.205607 -0.638654 -0.141475 19 8 0 -1.319865 1.230717 -0.450249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431654 0.000000 3 C 2.464294 1.421313 0.000000 4 C 2.810986 2.455456 1.435981 0.000000 5 C 2.423624 2.816004 2.441124 1.372318 0.000000 6 C 1.373550 2.438038 2.832989 2.431255 1.425675 7 H 1.089911 2.175451 3.442845 3.900823 3.420055 8 H 3.899527 3.434466 2.175771 1.088563 2.145063 9 H 3.397399 3.906032 3.436774 2.145768 1.090293 10 H 2.148716 3.433413 3.920245 3.402098 2.170781 11 C 3.762568 2.465119 1.427034 2.489270 3.736036 12 H 4.217667 2.807476 2.178189 3.409872 4.592005 13 C 2.501217 1.437262 2.450175 3.751712 4.237564 14 H 2.723199 2.183767 3.426068 4.608325 4.856470 15 H 3.436502 2.199679 2.795571 4.212223 4.926661 16 H 4.619765 3.437695 2.167154 2.699880 4.061456 17 S 4.313129 3.183234 2.841542 3.826352 4.769862 18 O 5.670252 4.429093 3.929524 4.903859 6.005032 19 O 3.495726 2.490617 2.895675 4.077882 4.723057 6 7 8 9 10 6 C 0.000000 7 H 2.145263 0.000000 8 H 3.425330 4.989335 0.000000 9 H 2.169488 4.304345 2.489186 0.000000 10 H 1.087579 2.492977 4.306609 2.471607 0.000000 11 C 4.247351 4.630183 2.705302 4.626615 5.333174 12 H 4.925950 4.936128 3.665265 5.532099 6.005535 13 C 3.746461 2.723878 4.616045 5.326139 4.640088 14 H 4.076800 2.499645 5.549107 5.922477 4.791745 15 H 4.616984 3.700739 4.922673 6.007991 5.560921 16 H 4.864887 5.566445 2.460177 4.770269 5.928678 17 S 4.981127 4.927506 4.158548 5.658301 5.961331 18 O 6.342957 6.277346 5.007633 6.846651 7.351658 19 O 4.485544 3.829163 4.746295 5.730923 5.385524 11 12 13 14 15 11 C 0.000000 12 H 1.088200 0.000000 13 C 2.806846 2.694639 0.000000 14 H 3.881058 3.744076 1.089079 0.000000 15 H 2.681316 2.152088 1.089809 1.825112 0.000000 16 H 1.085315 1.777185 3.890852 4.961123 3.717859 17 S 2.176894 2.542695 2.925448 3.660275 3.030158 18 O 2.828657 2.867016 3.990535 4.721425 3.744257 19 O 2.770286 2.893131 1.774269 2.225046 2.173236 16 17 18 19 16 H 0.000000 17 S 2.697757 0.000000 18 O 2.997540 1.438506 0.000000 19 O 3.670073 1.536332 2.673184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936037 0.7058859 0.5993006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597192954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221099341325E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-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 -0.004400978 -0.000210722 0.003783188 2 6 0.001769380 -0.005618829 -0.006757279 3 6 0.003810338 0.000959982 -0.006723284 4 6 -0.002539962 0.001881487 0.003437570 5 6 0.002319122 0.003133482 0.000057065 6 6 0.000460613 -0.003451107 0.001182020 7 1 -0.000258910 -0.000087504 0.000102921 8 1 -0.000045147 0.000109981 0.000043577 9 1 -0.000145792 -0.000041541 -0.000023658 10 1 -0.000119569 0.000180231 0.000051918 11 6 -0.019696031 0.008222427 -0.020350153 12 1 0.001219105 -0.000974212 0.001101547 13 6 -0.034699241 -0.010306143 -0.028533649 14 1 -0.001647256 -0.000658896 -0.001860122 15 1 0.001452012 0.000594413 0.001152063 16 1 -0.000622181 0.000378097 -0.001144341 17 16 0.020791230 -0.017801045 0.021958468 18 8 -0.000334413 0.002835196 0.002933170 19 8 0.032687681 0.020854704 0.029588978 ------------------------------------------------------------------- Cartesian Forces: Max 0.034699241 RMS 0.010972376 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003717952 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88471 # 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 2.157138 1.196074 -0.112229 2 6 0 0.937002 0.786824 0.504675 3 6 0 0.646943 -0.594721 0.637158 4 6 0 1.603053 -1.545365 0.156258 5 6 0 2.773776 -1.125447 -0.431324 6 6 0 3.058607 0.260850 -0.569072 7 1 0 2.359299 2.261193 -0.222956 8 1 0 1.381379 -2.605990 0.260102 9 1 0 3.499843 -1.848612 -0.803393 10 1 0 3.990375 0.563562 -1.041516 11 6 0 -0.671817 -1.007640 1.025400 12 1 0 -1.150015 -0.508990 1.867373 13 6 0 -0.141257 1.723037 0.744862 14 1 0 -0.000850 2.762340 0.446179 15 1 0 -0.769685 1.605902 1.629166 16 1 0 -0.880017 -2.072585 1.073189 17 16 0 -1.898048 -0.191097 -0.545829 18 8 0 -3.205733 -0.637450 -0.140256 19 8 0 -1.306519 1.239415 -0.438096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427160 0.000000 3 C 2.459515 1.417869 0.000000 4 C 2.809730 2.450331 1.431479 0.000000 5 C 2.423123 2.811870 2.438594 1.375564 0.000000 6 C 1.376952 2.435321 2.828978 2.430464 1.421944 7 H 1.089775 2.173969 3.439216 3.899436 3.418266 8 H 3.898220 3.430520 2.174113 1.088507 2.146822 9 H 3.398628 3.901886 3.433142 2.147254 1.090218 10 H 2.150442 3.429816 3.916389 3.403167 2.169147 11 C 3.762119 2.465675 1.435396 2.493910 3.742731 12 H 4.214656 2.809221 2.179413 3.403141 4.589136 13 C 2.508967 1.448043 2.450482 3.751203 4.242016 14 H 2.724321 2.187614 3.424321 4.605745 4.856280 15 H 3.430264 2.201852 2.798867 4.210680 4.925648 16 H 4.616671 3.435256 2.169288 2.698955 4.063352 17 S 4.307759 3.177640 2.835376 3.818989 4.765718 18 O 5.667714 4.427951 3.930562 4.902719 6.006446 19 O 3.479222 2.475287 2.887255 4.071101 4.716082 6 7 8 9 10 6 C 0.000000 7 H 2.147138 0.000000 8 H 3.423360 4.987900 0.000000 9 H 2.167816 4.304445 2.488480 0.000000 10 H 1.087671 2.492468 4.306638 2.473037 0.000000 11 C 4.250585 4.629398 2.712198 4.631896 5.336371 12 H 4.923558 4.935451 3.659055 5.527093 6.002967 13 C 3.755469 2.734788 4.614530 5.330233 4.648216 14 H 4.080254 2.503836 5.546544 5.922598 4.793510 15 H 4.614893 3.694632 4.923560 6.006653 5.556725 16 H 4.863609 5.563703 2.461614 4.770209 5.928066 17 S 4.977271 4.923716 4.151612 5.652515 5.957243 18 O 6.342932 6.275234 5.007697 6.846270 7.351100 19 O 4.475385 3.811633 4.743355 5.724549 5.373823 11 12 13 14 15 11 C 0.000000 12 H 1.089148 0.000000 13 C 2.795853 2.694359 0.000000 14 H 3.872783 3.747263 1.090448 0.000000 15 H 2.684160 2.161981 1.091163 1.824258 0.000000 16 H 1.086157 1.774389 3.880761 4.954046 3.721901 17 S 2.153868 2.546401 2.901053 3.647771 3.038587 18 O 2.813632 2.876292 3.968166 4.708902 3.754705 19 O 2.755707 2.897689 1.729484 2.192263 2.167043 16 17 18 19 16 H 0.000000 17 S 2.682835 0.000000 18 O 2.990153 1.440056 0.000000 19 O 3.665409 1.551733 2.686697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034021 0.7077569 0.6000657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994616365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282314128870E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 -0.004565205 -0.000113273 0.004160906 2 6 0.001203446 -0.005124118 -0.007656997 3 6 0.003271275 0.000271160 -0.007496587 4 6 -0.002618560 0.001829312 0.003702281 5 6 0.002527871 0.003213943 0.000195269 6 6 0.000488798 -0.003584094 0.001438005 7 1 -0.000270369 -0.000083054 0.000116564 8 1 -0.000025058 0.000098355 0.000046174 9 1 -0.000156436 -0.000051682 -0.000023444 10 1 -0.000138536 0.000202519 0.000053475 11 6 -0.020879112 0.008872066 -0.022051657 12 1 0.001255572 -0.001035685 0.001022079 13 6 -0.037218907 -0.011545403 -0.031134902 14 1 -0.001683327 -0.000680026 -0.001878037 15 1 0.001545710 0.000680484 0.001014527 16 1 -0.000745076 0.000414935 -0.001332134 17 16 0.023206750 -0.020074538 0.024345815 18 8 -0.000262271 0.003364065 0.003277583 19 8 0.035063436 0.023345036 0.032201082 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218907 RMS 0.011936217 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118723 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15400 # 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 2.154862 1.196046 -0.110111 2 6 0 0.937433 0.784398 0.500700 3 6 0 0.648400 -0.594716 0.633285 4 6 0 1.601756 -1.544496 0.158122 5 6 0 2.775052 -1.123864 -0.431182 6 6 0 3.058847 0.259080 -0.568296 7 1 0 2.357724 2.260750 -0.222227 8 1 0 1.381316 -2.605482 0.260396 9 1 0 3.498933 -1.848946 -0.803514 10 1 0 3.989525 0.564801 -1.041177 11 6 0 -0.682270 -1.003196 1.014196 12 1 0 -1.142892 -0.514965 1.873328 13 6 0 -0.159905 1.717161 0.729054 14 1 0 -0.010682 2.758318 0.435231 15 1 0 -0.760992 1.609987 1.635263 16 1 0 -0.884738 -2.070086 1.064862 17 16 0 -1.893555 -0.194975 -0.541137 18 8 0 -3.205797 -0.636096 -0.138990 19 8 0 -1.293345 1.248365 -0.425887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422912 0.000000 3 C 2.455380 1.415300 0.000000 4 C 2.808638 2.445901 1.427147 0.000000 5 C 2.422747 2.808329 2.436337 1.378708 0.000000 6 C 1.380227 2.432922 2.825424 2.429751 1.418406 7 H 1.089642 2.172433 3.436186 3.898212 3.416642 8 H 3.897083 3.427253 2.172416 1.088459 2.148481 9 H 3.399898 3.898302 3.429727 2.148655 1.090128 10 H 2.152055 3.426495 3.912981 3.404246 2.167631 11 C 3.761655 2.466295 1.443133 2.498528 3.749234 12 H 4.211504 2.810730 2.180090 3.396315 4.586045 13 C 2.516725 1.458198 2.450979 3.750709 4.246356 14 H 2.725376 2.190791 3.422930 4.603363 4.856163 15 H 3.423432 2.203061 2.801974 4.208953 4.924200 16 H 4.613821 3.433171 2.171057 2.698346 4.065409 17 S 4.302371 3.171606 2.828532 3.811478 4.761388 18 O 5.665178 4.426439 3.931025 4.901635 6.007816 19 O 3.463031 2.459716 2.879091 4.064818 4.709496 6 7 8 9 10 6 C 0.000000 7 H 2.148958 0.000000 8 H 3.421485 4.986633 0.000000 9 H 2.166282 4.304632 2.487680 0.000000 10 H 1.087769 2.491927 4.306685 2.474538 0.000000 11 C 4.253655 4.628569 2.719176 4.637006 5.339367 12 H 4.920903 4.934597 3.652867 5.521914 6.000161 13 C 3.764237 2.745701 4.613051 5.334133 4.656116 14 H 4.083536 2.507822 5.544237 5.922733 4.795097 15 H 4.612136 3.687838 4.924421 6.004899 5.551861 16 H 4.862518 5.561142 2.463496 4.770357 5.927602 17 S 4.973247 4.919924 4.144608 5.646538 5.952976 18 O 6.342824 6.273070 5.007953 6.845875 7.350425 19 O 4.465484 3.794299 4.740984 5.718555 5.362328 11 12 13 14 15 11 C 0.000000 12 H 1.090252 0.000000 13 C 2.784693 2.694069 0.000000 14 H 3.864611 3.750253 1.092066 0.000000 15 H 2.687127 2.172083 1.092706 1.822554 0.000000 16 H 1.087113 1.771627 3.870580 4.947109 3.726072 17 S 2.130609 2.548633 2.876663 3.635992 3.045866 18 O 2.798712 2.884384 3.945729 4.696864 3.764297 19 O 2.741675 2.901440 1.684739 2.160256 2.159285 16 17 18 19 16 H 0.000000 17 S 2.667018 0.000000 18 O 2.982097 1.441628 0.000000 19 O 3.660793 1.567406 2.700180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131336 0.7096636 0.6008183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473485090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346737151233E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-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 -0.004502241 -0.000010432 0.004316114 2 6 0.000298526 -0.004343354 -0.008319530 3 6 0.002305032 -0.000424837 -0.008046609 4 6 -0.002526388 0.001629050 0.003761768 5 6 0.002577306 0.003078145 0.000409843 6 6 0.000466485 -0.003441130 0.001708143 7 1 -0.000269034 -0.000072605 0.000134499 8 1 0.000003069 0.000077828 0.000055726 9 1 -0.000155040 -0.000057813 -0.000013542 10 1 -0.000150303 0.000217350 0.000063314 11 6 -0.021076969 0.009110650 -0.022982925 12 1 0.001200571 -0.001041954 0.000842861 13 6 -0.037533445 -0.012162811 -0.032053771 14 1 -0.001625316 -0.000660655 -0.001805378 15 1 0.001535336 0.000718749 0.000778472 16 1 -0.000860352 0.000435432 -0.001495728 17 16 0.025070331 -0.021524491 0.026068351 18 8 -0.000038108 0.003958247 0.003510544 19 8 0.035280541 0.024514633 0.033067847 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533445 RMS 0.012316246 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779356 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42328 # 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 2.152666 1.196066 -0.107969 2 6 0 0.937355 0.782404 0.496455 3 6 0 0.649295 -0.595043 0.629187 4 6 0 1.600539 -1.543755 0.159969 5 6 0 2.776316 -1.122394 -0.430915 6 6 0 3.059064 0.257442 -0.567383 7 1 0 2.356185 2.260378 -0.221373 8 1 0 1.381431 -2.605113 0.260771 9 1 0 3.498065 -1.849298 -0.803543 10 1 0 3.988634 0.566105 -1.040754 11 6 0 -0.692608 -0.998727 1.002705 12 1 0 -1.136306 -0.520855 1.877993 13 6 0 -0.178171 1.711155 0.713227 14 1 0 -0.019908 2.754507 0.424962 15 1 0 -0.752568 1.614180 1.639738 16 1 0 -0.890089 -2.067520 1.055666 17 16 0 -1.888766 -0.199051 -0.536186 18 8 0 -3.205751 -0.634510 -0.137656 19 8 0 -1.280494 1.257503 -0.413692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418952 0.000000 3 C 2.451855 1.413491 0.000000 4 C 2.807713 2.442141 1.423055 0.000000 5 C 2.422496 2.805361 2.434365 1.381717 0.000000 6 C 1.383341 2.430841 2.822321 2.429125 1.415102 7 H 1.089514 2.170890 3.433708 3.897160 3.415196 8 H 3.896117 3.424620 2.170745 1.088416 2.150021 9 H 3.401200 3.895264 3.426567 2.149957 1.090029 10 H 2.153535 3.423463 3.910006 3.405326 2.166251 11 C 3.761156 2.466880 1.450235 2.503154 3.755529 12 H 4.208230 2.811974 2.180227 3.389432 4.582741 13 C 2.524378 1.467640 2.451594 3.750246 4.250536 14 H 2.726322 2.193320 3.421845 4.601209 4.856105 15 H 3.416092 2.203358 2.804835 4.207063 4.922343 16 H 4.611225 3.431376 2.172505 2.698116 4.067643 17 S 4.296847 3.164895 2.820755 3.803697 4.756746 18 O 5.662555 4.424373 3.930775 4.900585 6.009090 19 O 3.447293 2.443961 2.871169 4.059124 4.703394 6 7 8 9 10 6 C 0.000000 7 H 2.150701 0.000000 8 H 3.419724 4.985540 0.000000 9 H 2.164912 4.304910 2.486797 0.000000 10 H 1.087866 2.491352 4.306750 2.476105 0.000000 11 C 4.256545 4.627664 2.726276 4.641954 5.342139 12 H 4.918001 4.933567 3.646716 5.516592 5.997130 13 C 3.772657 2.756462 4.611642 5.337802 4.663674 14 H 4.086582 2.511520 5.542223 5.922869 4.796439 15 H 4.608759 3.680442 4.925234 6.002764 5.546394 16 H 4.861640 5.558761 2.465901 4.770762 5.927301 17 S 4.968941 4.916046 4.137446 5.640278 5.948435 18 O 6.342567 6.270767 5.008419 6.845456 7.349574 19 O 4.455952 3.777325 4.739256 5.713040 5.351163 11 12 13 14 15 11 C 0.000000 12 H 1.091494 0.000000 13 C 2.773428 2.693802 0.000000 14 H 3.856563 3.753084 1.093950 0.000000 15 H 2.690109 2.182291 1.094422 1.820115 0.000000 16 H 1.088174 1.768903 3.860373 4.940339 3.730277 17 S 2.106766 2.549120 2.852377 3.624906 3.051786 18 O 2.783697 2.891083 3.923313 4.685250 3.772776 19 O 2.728070 2.904336 1.640385 2.129188 2.150000 16 17 18 19 16 H 0.000000 17 S 2.650005 0.000000 18 O 2.973185 1.443226 0.000000 19 O 3.656119 1.583208 2.713397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229007 0.7116327 0.6015715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062455891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411132681398E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 -0.004269986 0.000081000 0.004268525 2 6 -0.000779618 -0.003488010 -0.008750164 3 6 0.001085151 -0.001003993 -0.008421825 4 6 -0.002310418 0.001319807 0.003640197 5 6 0.002484326 0.002778892 0.000689679 6 6 0.000399869 -0.003077377 0.001984016 7 1 -0.000256630 -0.000058526 0.000158161 8 1 0.000035431 0.000051711 0.000073540 9 1 -0.000141666 -0.000058697 0.000007067 10 1 -0.000153814 0.000224104 0.000082861 11 6 -0.020459768 0.008954103 -0.023207747 12 1 0.001072651 -0.001005151 0.000602515 13 6 -0.035640496 -0.011977481 -0.031137272 14 1 -0.001476647 -0.000598351 -0.001653133 15 1 0.001434598 0.000710239 0.000502625 16 1 -0.000954545 0.000436333 -0.001619975 17 16 0.026344033 -0.022216894 0.027088719 18 8 0.000321011 0.004599703 0.003650952 19 8 0.033266519 0.024328586 0.032041259 ------------------------------------------------------------------- Cartesian Forces: Max 0.035640496 RMS 0.012113141 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= -0.0010886107 Current lowest Hessian eigenvalue = 0.0002128784 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569764 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69256 # 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 2.150515 1.196128 -0.105791 2 6 0 0.936693 0.780754 0.491828 3 6 0 0.649559 -0.595653 0.624720 4 6 0 1.599396 -1.543157 0.161805 5 6 0 2.777564 -1.121037 -0.430474 6 6 0 3.059247 0.255955 -0.566279 7 1 0 2.354671 2.260077 -0.220308 8 1 0 1.381754 -2.604896 0.261304 9 1 0 3.497269 -1.849653 -0.803408 10 1 0 3.987706 0.567494 -1.040156 11 6 0 -0.702974 -0.994206 0.990677 12 1 0 -1.130337 -0.526730 1.881288 13 6 0 -0.195842 1.705164 0.697549 14 1 0 -0.028428 2.750996 0.415340 15 1 0 -0.744505 1.618422 1.642673 16 1 0 -0.896204 -2.064880 1.045371 17 16 0 -1.883541 -0.203407 -0.530853 18 8 0 -3.205541 -0.632585 -0.136211 19 8 0 -1.268196 1.266783 -0.401644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415291 0.000000 3 C 2.448876 1.412304 0.000000 4 C 2.806960 2.438987 1.419241 0.000000 5 C 2.422367 2.802902 2.432667 1.384580 0.000000 6 C 1.386278 2.429041 2.819629 2.428596 1.412054 7 H 1.089395 2.169377 3.431715 3.896286 3.413933 8 H 3.895323 3.422550 2.169157 1.088373 2.151437 9 H 3.402528 3.892715 3.423670 2.151162 1.089925 10 H 2.154875 3.420692 3.907421 3.406403 2.165015 11 C 3.760612 2.467355 1.456748 2.507844 3.761635 12 H 4.204844 2.812957 2.179849 3.382482 4.579207 13 C 2.531771 1.476310 2.452298 3.749866 4.254526 14 H 2.727083 2.195259 3.421047 4.599331 4.856092 15 H 3.408314 2.202852 2.807449 4.205048 4.920116 16 H 4.608888 3.429804 2.173697 2.698314 4.070077 17 S 4.291035 3.157241 2.811725 3.795465 4.751633 18 O 5.659722 4.421545 3.929654 4.899528 6.010218 19 O 3.432217 2.428179 2.863543 4.054174 4.697946 6 7 8 9 10 6 C 0.000000 7 H 2.152354 0.000000 8 H 3.418091 4.984624 0.000000 9 H 2.163719 4.305278 2.485841 0.000000 10 H 1.087957 2.490741 4.306836 2.477736 0.000000 11 C 4.259262 4.626665 2.733569 4.646780 5.344685 12 H 4.914854 4.932370 3.640567 5.511121 5.993873 13 C 3.780618 2.766858 4.610395 5.341223 4.670758 14 H 4.089320 2.514798 5.540570 5.922993 4.797445 15 H 4.604814 3.672507 4.926010 6.000292 5.540382 16 H 4.860996 5.556562 2.468901 4.771468 5.927174 17 S 4.964214 4.911988 4.129989 5.633606 5.943502 18 O 6.342084 6.268215 5.009123 6.845003 7.348476 19 O 4.446981 3.760942 4.738316 5.708174 5.340525 11 12 13 14 15 11 C 0.000000 12 H 1.092868 0.000000 13 C 2.762192 2.693672 0.000000 14 H 3.848709 3.755888 1.096099 0.000000 15 H 2.693074 2.192597 1.096273 1.817095 0.000000 16 H 1.089345 1.766205 3.850288 4.933826 3.734501 17 S 2.081863 2.547602 2.828417 3.614585 3.056253 18 O 2.768301 2.896201 3.901092 4.674064 3.779969 19 O 2.714793 2.906454 1.596981 2.099375 2.139424 16 17 18 19 16 H 0.000000 17 S 2.631424 0.000000 18 O 2.963215 1.444860 0.000000 19 O 3.651330 1.599001 2.726052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327903 0.7136939 0.6023375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779278899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472355248720E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 -0.003918314 0.000147764 0.004042296 2 6 -0.001862705 -0.002707887 -0.008953718 3 6 -0.000231781 -0.001402008 -0.008668835 4 6 -0.002021410 0.000942828 0.003365167 5 6 0.002272419 0.002370934 0.001022390 6 6 0.000298259 -0.002556832 0.002255735 7 1 -0.000234802 -0.000042852 0.000188355 8 1 0.000068051 0.000023174 0.000099952 9 1 -0.000116780 -0.000053576 0.000039506 10 1 -0.000148212 0.000222334 0.000112902 11 6 -0.019178124 0.008418982 -0.022767647 12 1 0.000893700 -0.000939420 0.000337063 13 6 -0.031626556 -0.010855676 -0.028311098 14 1 -0.001245444 -0.000493177 -0.001432771 15 1 0.001265896 0.000661519 0.000242404 16 1 -0.001014359 0.000414406 -0.001691903 17 16 0.026972502 -0.022250091 0.027336208 18 8 0.000784281 0.005266018 0.003725994 19 8 0.029043379 0.022833558 0.029057999 ------------------------------------------------------------------- Cartesian Forces: Max 0.031626556 RMS 0.011355266 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596607 at pt 36 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96180 # 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 2.148363 1.196226 -0.103555 2 6 0 0.935356 0.779345 0.486646 3 6 0 0.649084 -0.596510 0.619650 4 6 0 1.598307 -1.542723 0.163642 5 6 0 2.778796 -1.119790 -0.429778 6 6 0 3.059383 0.254640 -0.564900 7 1 0 2.353168 2.259850 -0.218892 8 1 0 1.382326 -2.604852 0.262107 9 1 0 3.496595 -1.849988 -0.802985 10 1 0 3.986752 0.568992 -1.039246 11 6 0 -0.713565 -0.989604 0.977772 12 1 0 -1.125056 -0.532739 1.883109 13 6 0 -0.212566 1.699441 0.682324 14 1 0 -0.036043 2.747937 0.406395 15 1 0 -0.736830 1.622697 1.644243 16 1 0 -0.903246 -2.062180 1.033655 17 16 0 -1.877681 -0.208185 -0.524974 18 8 0 -3.205091 -0.630157 -0.134584 19 8 0 -1.256834 1.276170 -0.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411918 0.000000 3 C 2.446378 1.411601 0.000000 4 C 2.806386 2.436357 1.415728 0.000000 5 C 2.422353 2.800859 2.431212 1.387291 0.000000 6 C 1.389021 2.427458 2.817296 2.428175 1.409271 7 H 1.089286 2.167919 3.430138 3.895602 3.412858 8 H 3.894704 3.420963 2.167700 1.088329 2.152729 9 H 3.403873 3.890563 3.421026 2.152273 1.089821 10 H 2.156064 3.418129 3.905171 3.407485 2.163930 11 C 3.760020 2.467656 1.462732 2.512667 3.767589 12 H 4.201360 2.813712 2.178983 3.375402 4.575384 13 C 2.538664 1.484114 2.453112 3.749656 4.258295 14 H 2.727542 2.196683 3.420556 4.597803 4.856111 15 H 3.400150 2.201700 2.809881 4.202967 4.917563 16 H 4.606818 3.428402 2.174700 2.698986 4.072735 17 S 4.284739 3.148296 2.800982 3.786512 4.745825 18 O 5.656510 4.417683 3.927425 4.898402 6.011138 19 O 3.418156 2.412675 2.856361 4.050244 4.693454 6 7 8 9 10 6 C 0.000000 7 H 2.153910 0.000000 8 H 3.416600 4.983897 0.000000 9 H 2.162706 4.305736 2.484829 0.000000 10 H 1.088042 2.490096 4.306953 2.479423 0.000000 11 C 4.261820 4.625560 2.741161 4.651538 5.347014 12 H 4.911440 4.931025 3.634318 5.505443 5.990372 13 C 3.787963 2.776552 4.609469 5.344387 4.677177 14 H 4.091651 2.517448 5.539400 5.923095 4.797974 15 H 4.600340 3.664059 4.926794 5.997530 5.533863 16 H 4.860603 5.554553 2.472574 4.772513 5.927231 17 S 4.958871 4.907644 4.122033 5.626335 5.938017 18 O 6.341267 6.265261 5.010108 6.844512 7.347038 19 O 4.438901 3.745532 4.738429 5.704255 5.330745 11 12 13 14 15 11 C 0.000000 12 H 1.094388 0.000000 13 C 2.751228 2.693910 0.000000 14 H 3.841187 3.758919 1.098472 0.000000 15 H 2.696079 2.203107 1.098194 1.813708 0.000000 16 H 1.090651 1.763508 3.840608 4.927750 3.738827 17 S 2.055243 2.543745 2.805212 3.605237 3.059276 18 O 2.752133 2.899503 3.879378 4.663372 3.785748 19 O 2.701778 2.907994 1.555468 2.071385 2.128035 16 17 18 19 16 H 0.000000 17 S 2.610774 0.000000 18 O 2.951942 1.446541 0.000000 19 O 3.646413 1.614616 2.737702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428696 0.7158849 0.6031277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5628025307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527512734940E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003479079 0.000179877 0.003655299 2 6 -0.002802208 -0.002083870 -0.008918909 3 6 -0.001516025 -0.001600939 -0.008817235 4 6 -0.001706165 0.000536296 0.002956991 5 6 0.001964752 0.001902255 0.001396472 6 6 0.000174105 -0.001941994 0.002510198 7 1 -0.000204582 -0.000027184 0.000225083 8 1 0.000096923 -0.000004941 0.000134285 9 1 -0.000080697 -0.000042219 0.000085620 10 1 -0.000132245 0.000211305 0.000154000 11 6 -0.017322880 0.007504895 -0.021648793 12 1 0.000685772 -0.000858447 0.000077394 13 6 -0.025703816 -0.008754143 -0.023641002 14 1 -0.000946142 -0.000350484 -0.001157005 15 1 0.001054764 0.000582172 0.000042374 16 1 -0.001025883 0.000365698 -0.001698883 17 16 0.026859774 -0.021699978 0.026677837 18 8 0.001311817 0.005930935 0.003766145 19 8 0.022771815 0.020150766 0.024200128 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859774 RMS 0.010111058 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960499 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23097 # 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 2.146155 1.196349 -0.101238 2 6 0 0.933214 0.778060 0.480652 3 6 0 0.647684 -0.597596 0.613604 4 6 0 1.597236 -1.542490 0.165485 5 6 0 2.780012 -1.118650 -0.428690 6 6 0 3.059456 0.253526 -0.563110 7 1 0 2.351674 2.259705 -0.216900 8 1 0 1.383204 -2.605019 0.263360 9 1 0 3.496140 -1.850265 -0.802042 10 1 0 3.985808 0.570628 -1.037791 11 6 0 -0.724598 -0.984938 0.963566 12 1 0 -1.120565 -0.539141 1.883276 13 6 0 -0.227719 1.694428 0.668100 14 1 0 -0.042392 2.745588 0.398271 15 1 0 -0.729528 1.627022 1.644721 16 1 0 -0.911391 -2.059497 1.020088 17 16 0 -1.870907 -0.213607 -0.518346 18 8 0 -3.204284 -0.626960 -0.132644 19 8 0 -1.247085 1.285607 -0.379111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408825 0.000000 3 C 2.444311 1.411252 0.000000 4 C 2.806011 2.434175 1.412545 0.000000 5 C 2.422441 2.799119 2.429958 1.389835 0.000000 6 C 1.391531 2.426000 2.815263 2.427882 1.406778 7 H 1.089192 2.166536 3.428920 3.895135 3.411980 8 H 3.894282 3.419785 2.166428 1.088282 2.153903 9 H 3.405208 3.888699 3.418616 2.153293 1.089721 10 H 2.157077 3.415702 3.903194 3.408580 2.163009 11 C 3.759395 2.467734 1.468218 2.517680 3.773399 12 H 4.197819 2.814318 2.177657 3.368079 4.571161 13 C 2.544650 1.490850 2.454114 3.749763 4.261784 14 H 2.727524 2.197672 3.420446 4.596758 4.856147 15 H 3.391668 2.200116 2.812267 4.200926 4.914735 16 H 4.605051 3.427140 2.175568 2.700158 4.075610 17 S 4.277704 3.137594 2.787841 3.776450 4.739007 18 O 5.652667 4.412381 3.923698 4.897109 6.011755 19 O 3.405769 2.398021 2.849927 4.047825 4.690460 6 7 8 9 10 6 C 0.000000 7 H 2.155358 0.000000 8 H 3.415282 4.983385 0.000000 9 H 2.161878 4.306279 2.483794 0.000000 10 H 1.088120 2.489424 4.307119 2.481144 0.000000 11 C 4.264223 4.624355 2.749142 4.656264 5.349125 12 H 4.907718 4.929577 3.627787 5.499450 5.986590 13 C 3.794416 2.784965 4.609136 5.347270 4.682606 14 H 4.093420 2.519141 5.538910 5.923160 4.797824 15 H 4.595368 3.655097 4.927674 5.994535 5.526865 16 H 4.860474 5.552768 2.476973 4.773915 5.927477 17 S 4.952645 4.902890 4.113291 5.618214 5.931776 18 O 6.339952 6.261677 5.011446 6.843994 7.345130 19 O 4.432307 3.731789 4.740060 5.701820 5.322427 11 12 13 14 15 11 C 0.000000 12 H 1.096080 0.000000 13 C 2.741020 2.694932 0.000000 14 H 3.834291 3.762598 1.100950 0.000000 15 H 2.699321 2.214065 1.100066 1.810244 0.000000 16 H 1.092137 1.760775 3.831874 4.922465 3.743483 17 S 2.026090 2.537080 2.783581 3.597289 3.060968 18 O 2.734715 2.900608 3.858753 4.653333 3.789971 19 O 2.689080 2.909314 1.517529 2.046253 2.116678 16 17 18 19 16 H 0.000000 17 S 2.587424 0.000000 18 O 2.939101 1.448282 0.000000 19 O 3.641452 1.629780 2.747596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531437 0.7182527 0.6039523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8583249512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574311251403E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 -0.002969636 0.000171803 0.003119896 2 6 -0.003473982 -0.001634311 -0.008613357 3 6 -0.002643238 -0.001612052 -0.008867652 4 6 -0.001409163 0.000137154 0.002426372 5 6 0.001587189 0.001415807 0.001797710 6 6 0.000046972 -0.001298938 0.002727266 7 1 -0.000166359 -0.000012878 0.000266510 8 1 0.000117606 -0.000029858 0.000173884 9 1 -0.000033575 -0.000025226 0.000148119 10 1 -0.000103872 0.000189673 0.000206380 11 6 -0.014919460 0.006184910 -0.019762718 12 1 0.000472223 -0.000774883 -0.000146748 13 6 -0.018406170 -0.005821629 -0.017529450 14 1 -0.000606029 -0.000185315 -0.000845797 15 1 0.000827819 0.000484396 -0.000069397 16 1 -0.000972962 0.000284876 -0.001626061 17 16 0.025849002 -0.020580825 0.024894910 18 8 0.001850328 0.006558362 0.003803534 19 8 0.014953307 0.016548936 0.017896599 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849002 RMS 0.008531519 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003690172 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49992 # 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 2.143855 1.196481 -0.098855 2 6 0 0.930098 0.776782 0.473541 3 6 0 0.645079 -0.598901 0.606046 4 6 0 1.596129 -1.542524 0.167285 5 6 0 2.781195 -1.117632 -0.426979 6 6 0 3.059449 0.252665 -0.560708 7 1 0 2.350232 2.259653 -0.213983 8 1 0 1.384449 -2.605456 0.265334 9 1 0 3.496105 -1.850416 -0.800122 10 1 0 3.984991 0.572395 -1.035376 11 6 0 -0.736129 -0.980411 0.947754 12 1 0 -1.117025 -0.546335 1.881560 13 6 0 -0.240239 1.690854 0.655817 14 1 0 -0.046864 2.744347 0.391311 15 1 0 -0.722578 1.631432 1.644515 16 1 0 -0.920637 -2.057105 1.004305 17 16 0 -1.862916 -0.219941 -0.510836 18 8 0 -3.202948 -0.622577 -0.130180 19 8 0 -1.240117 1.294948 -0.369755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406055 0.000000 3 C 2.442665 1.411133 0.000000 4 C 2.805883 2.432400 1.409763 0.000000 5 C 2.422599 2.797553 2.428830 1.392144 0.000000 6 C 1.393702 2.424563 2.813479 2.427753 1.404644 7 H 1.089120 2.165266 3.428021 3.894944 3.411328 8 H 3.894105 3.418964 2.165414 1.088231 2.154951 9 H 3.406455 3.887001 3.416424 2.154201 1.089635 10 H 2.157854 3.413352 3.901437 3.409683 2.162282 11 C 3.758798 2.467574 1.473109 2.522802 3.778927 12 H 4.194376 2.814937 2.175938 3.360407 4.566383 13 C 2.549086 1.496142 2.455451 3.750419 4.264868 14 H 2.726794 2.198302 3.420848 4.596398 4.856172 15 H 3.383040 2.198396 2.814833 4.199119 4.911707 16 H 4.603683 3.426054 2.176335 2.701759 4.078571 17 S 4.269683 3.124641 2.771475 3.764846 4.730819 18 O 5.647855 4.405083 3.917895 4.895501 6.011916 19 O 3.396226 2.385262 2.844787 4.047709 4.689857 6 7 8 9 10 6 C 0.000000 7 H 2.156666 0.000000 8 H 3.414209 4.983148 0.000000 9 H 2.161235 4.306884 2.482815 0.000000 10 H 1.088193 2.488768 4.307365 2.482814 0.000000 11 C 4.266421 4.623124 2.757412 4.660878 5.350980 12 H 4.903673 4.928158 3.620710 5.492997 5.982528 13 C 3.799507 2.791169 4.609812 5.349824 4.686539 14 H 4.094386 2.519401 5.539397 5.923174 4.796735 15 H 4.589960 3.645660 4.928785 5.991393 5.519472 16 H 4.860595 5.551325 2.481973 4.775592 5.927879 17 S 4.945252 4.897665 4.103474 5.609032 5.924605 18 O 6.337903 6.257163 5.013228 6.843517 7.342602 19 O 4.428214 3.720958 4.743926 5.701782 5.316661 11 12 13 14 15 11 C 0.000000 12 H 1.097951 0.000000 13 C 2.732543 2.697446 0.000000 14 H 3.828647 3.767582 1.103270 0.000000 15 H 2.703217 2.225859 1.101683 1.807122 0.000000 16 H 1.093851 1.758002 3.825125 4.918657 3.748920 17 S 1.993853 2.527141 2.765013 3.591506 3.061615 18 O 2.715729 2.898962 3.840235 4.644243 3.792405 19 O 2.677143 2.910995 1.486033 2.025791 2.106739 16 17 18 19 16 H 0.000000 17 S 2.560998 0.000000 18 O 2.924700 1.450070 0.000000 19 O 3.636807 1.643980 2.754452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634039 0.7208332 0.6048093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544956309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611724431859E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002412933 0.000127159 0.002461539 2 6 -0.003787511 -0.001319103 -0.008002700 3 6 -0.003452221 -0.001466687 -0.008771360 4 6 -0.001175882 -0.000211045 0.001783840 5 6 0.001183715 0.000957550 0.002196407 6 6 -0.000049213 -0.000713702 0.002876198 7 1 -0.000121074 -0.000001591 0.000305981 8 1 0.000124733 -0.000048354 0.000211170 9 1 0.000023405 -0.000005167 0.000228757 10 1 -0.000060961 0.000156086 0.000268405 11 6 -0.011975063 0.004427182 -0.016975215 12 1 0.000283208 -0.000700462 -0.000300097 13 6 -0.010946320 -0.002584349 -0.011060575 14 1 -0.000278269 -0.000028838 -0.000539280 15 1 0.000613819 0.000384834 -0.000092066 16 1 -0.000839000 0.000167248 -0.001457861 17 16 0.023741997 -0.018826575 0.021719104 18 8 0.002319141 0.007090300 0.003867775 19 8 0.006808430 0.012595514 0.011279979 ------------------------------------------------------------------- Cartesian Forces: Max 0.023741997 RMS 0.006883748 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424965 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76842 # 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 2.141495 1.196592 -0.096535 2 6 0 0.925913 0.775447 0.465158 3 6 0 0.641064 -0.600372 0.596492 4 6 0 1.594905 -1.542906 0.168856 5 6 0 2.782308 -1.116783 -0.424348 6 6 0 3.059375 0.252115 -0.557482 7 1 0 2.348986 2.259706 -0.209775 8 1 0 1.386039 -2.606213 0.268283 9 1 0 3.496850 -1.850356 -0.796463 10 1 0 3.984586 0.574168 -1.031388 11 6 0 -0.747587 -0.976704 0.930829 12 1 0 -1.114535 -0.554795 1.878007 13 6 0 -0.248938 1.689561 0.646524 14 1 0 -0.048829 2.744622 0.385929 15 1 0 -0.716006 1.635956 1.644111 16 1 0 -0.930270 -2.055696 0.986699 17 16 0 -1.853666 -0.227283 -0.502722 18 8 0 -3.200899 -0.616517 -0.126911 19 8 0 -1.237356 1.303909 -0.362664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403745 0.000000 3 C 2.441445 1.411122 0.000000 4 C 2.806072 2.431072 1.407500 0.000000 5 C 2.422768 2.796061 2.427698 1.394058 0.000000 6 C 1.395354 2.423083 2.811870 2.427826 1.402986 7 H 1.089077 2.164185 3.427406 3.895107 3.410937 8 H 3.894243 3.418494 2.164742 1.088178 2.155854 9 H 3.407459 3.885389 3.414424 2.154939 1.089573 10 H 2.158321 3.411106 3.899830 3.410742 2.161778 11 C 3.758389 2.467283 1.477078 2.527540 3.783687 12 H 4.191408 2.815868 2.174049 3.352406 4.560927 13 C 2.551337 1.499590 2.457316 3.751902 4.267409 14 H 2.725194 2.198646 3.421882 4.596942 4.856164 15 H 3.374641 2.196885 2.817856 4.197839 4.908594 16 H 4.602881 3.425317 2.176999 2.703393 4.081158 17 S 4.260717 3.109392 2.751571 3.751602 4.721187 18 O 5.641760 4.395303 3.909509 4.893405 6.011448 19 O 3.391013 2.375772 2.841606 4.050749 4.692680 6 7 8 9 10 6 C 0.000000 7 H 2.157771 0.000000 8 H 3.413499 4.983269 0.000000 9 H 2.160759 4.307483 2.482041 0.000000 10 H 1.088265 2.488228 4.307715 2.484228 0.000000 11 C 4.268258 4.622131 2.765254 4.664982 5.352472 12 H 4.899412 4.927091 3.612811 5.485995 5.978308 13 C 3.802738 2.794194 4.611929 5.352023 4.688519 14 H 4.094331 2.517840 5.541130 5.923150 4.794590 15 H 4.584270 3.635950 4.930263 5.988233 5.511920 16 H 4.860839 5.550475 2.486862 4.777157 5.928294 17 S 4.936678 4.892158 4.092608 5.598988 5.916671 18 O 6.334900 6.251460 5.015483 6.843282 7.339415 19 O 4.427880 3.714669 4.750720 5.705284 5.314921 11 12 13 14 15 11 C 0.000000 12 H 1.099911 0.000000 13 C 2.727352 2.702396 0.000000 14 H 3.825369 3.774676 1.105037 0.000000 15 H 2.708461 2.238955 1.102818 1.804797 0.000000 16 H 1.095773 1.755303 3.821895 4.917410 3.755848 17 S 1.959620 2.514249 2.751401 3.588782 3.061833 18 O 2.695791 2.894205 3.824954 4.636358 3.792736 19 O 2.667244 2.913841 1.464294 2.012124 2.099812 16 17 18 19 16 H 0.000000 17 S 2.532613 0.000000 18 O 2.909831 1.451819 0.000000 19 O 3.633459 1.656503 2.756650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729952 0.7235877 0.6056637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290960921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640577627625E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-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 -0.001874166 0.000066265 0.001757337 2 6 -0.003729096 -0.001054032 -0.007126064 3 6 -0.003738862 -0.001222011 -0.008409976 4 6 -0.001035357 -0.000457394 0.001068424 5 6 0.000840682 0.000577974 0.002527761 6 6 -0.000067268 -0.000293824 0.002926431 7 1 -0.000073857 0.000004280 0.000328220 8 1 0.000113553 -0.000056972 0.000229789 9 1 0.000084830 0.000012148 0.000321455 10 1 -0.000005369 0.000112579 0.000333299 11 6 -0.008639916 0.002310474 -0.013312172 12 1 0.000156500 -0.000642712 -0.000345613 13 6 -0.005196439 0.000014957 -0.005981884 14 1 -0.000041409 0.000077584 -0.000304767 15 1 0.000442253 0.000303819 -0.000063821 16 1 -0.000623592 0.000020412 -0.001195960 17 16 0.020483740 -0.016369190 0.017117627 18 8 0.002607666 0.007446672 0.003963532 19 8 0.000296108 0.009148971 0.006166382 ------------------------------------------------------------------- Cartesian Forces: Max 0.020483740 RMS 0.005429950 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157761 at pt 35 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03652 # 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 2.139140 1.196658 -0.094502 2 6 0 0.920776 0.774109 0.455648 3 6 0 0.635882 -0.601908 0.584924 4 6 0 1.593484 -1.543673 0.169854 5 6 0 2.783376 -1.116153 -0.420566 6 6 0 3.059336 0.251842 -0.553299 7 1 0 2.348122 2.259834 -0.204238 8 1 0 1.387759 -2.607273 0.272108 9 1 0 3.498837 -1.850057 -0.790175 10 1 0 3.985045 0.575698 -1.025162 11 6 0 -0.757618 -0.975005 0.914522 12 1 0 -1.112678 -0.564963 1.873489 13 6 0 -0.253905 1.690697 0.640134 14 1 0 -0.048478 2.746377 0.381887 15 1 0 -0.709767 1.640689 1.643783 16 1 0 -0.938587 -2.056348 0.968901 17 16 0 -1.843666 -0.235307 -0.494945 18 8 0 -3.198084 -0.608404 -0.122573 19 8 0 -1.239318 1.312338 -0.357654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402007 0.000000 3 C 2.440541 1.411134 0.000000 4 C 2.806606 2.430294 1.405777 0.000000 5 C 2.422901 2.794658 2.426353 1.395425 0.000000 6 C 1.396400 2.421605 2.810261 2.428075 1.401849 7 H 1.089064 2.163364 3.426968 3.895650 3.410796 8 H 3.894723 3.418407 2.164409 1.088129 2.156614 9 H 3.408109 3.883905 3.412519 2.155434 1.089546 10 H 2.158491 3.409092 3.898208 3.411651 2.161459 11 C 3.758384 2.467179 1.479756 2.530928 3.786954 12 H 4.189346 2.817503 2.172378 3.344183 4.554749 13 C 2.551554 1.501348 2.459839 3.754352 4.269492 14 H 2.722912 2.198804 3.423534 4.598427 4.856178 15 H 3.366759 2.195745 2.821558 4.197331 4.905482 16 H 4.602747 3.425222 2.177565 2.704200 4.082596 17 S 4.251308 3.092684 2.729226 3.737350 4.710726 18 O 5.634269 4.383000 3.898703 4.890743 6.010364 19 O 3.390664 2.370055 2.840627 4.057071 4.699318 6 7 8 9 10 6 C 0.000000 7 H 2.158634 0.000000 8 H 3.413211 4.983767 0.000000 9 H 2.160382 4.307978 2.481627 0.000000 10 H 1.088336 2.487920 4.308145 2.485137 0.000000 11 C 4.269518 4.621843 2.771216 4.667881 5.353495 12 H 4.895117 4.926821 3.603837 5.478380 5.974117 13 C 3.804228 2.794177 4.615523 5.354045 4.688831 14 H 4.093383 2.514748 5.544042 5.923207 4.791758 15 H 4.578449 3.626184 4.932169 5.985132 5.504428 16 H 4.860887 5.550509 2.490166 4.777827 5.928416 17 S 4.927489 4.886853 4.081262 5.589000 5.908700 18 O 6.330944 6.244506 5.018088 6.843694 7.335810 19 O 4.431856 3.713625 4.760408 5.712961 5.318099 11 12 13 14 15 11 C 0.000000 12 H 1.101735 0.000000 13 C 2.726716 2.710472 0.000000 14 H 3.825606 3.784491 1.106052 0.000000 15 H 2.715873 2.253886 1.103460 1.803395 0.000000 16 H 1.097730 1.752945 3.823248 4.919660 3.765091 17 S 1.926979 2.500499 2.743217 3.589147 3.062556 18 O 2.676907 2.887052 3.812581 4.629152 3.790798 19 O 2.661278 2.918612 1.452507 2.005365 2.096185 16 17 18 19 16 H 0.000000 17 S 2.505635 0.000000 18 O 2.897099 1.453378 0.000000 19 O 3.632937 1.667120 2.753412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810615 0.7263795 0.6064493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588231442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662802916913E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445939 0.000016944 0.001120493 2 6 -0.003402643 -0.000780709 -0.006150097 3 6 -0.003410281 -0.000960890 -0.007643209 4 6 -0.000944414 -0.000577489 0.000362127 5 6 0.000665201 0.000300832 0.002707521 6 6 0.000019942 -0.000092995 0.002885264 7 1 -0.000035990 0.000003191 0.000314762 8 1 0.000085609 -0.000055145 0.000210201 9 1 0.000140389 0.000021086 0.000405473 10 1 0.000052396 0.000068637 0.000389880 11 6 -0.005349393 0.000172680 -0.009267995 12 1 0.000112254 -0.000597489 -0.000285107 13 6 -0.002197497 0.001308682 -0.003283745 14 1 0.000059439 0.000117723 -0.000192179 15 1 0.000327839 0.000250943 -0.000039837 16 1 -0.000367335 -0.000122211 -0.000885238 17 16 0.016448016 -0.013349374 0.011748642 18 8 0.002638051 0.007572668 0.004033833 19 8 -0.003395645 0.006702915 0.003569211 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448016 RMS 0.004214445 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30473 # 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 2.136766 1.196673 -0.092952 2 6 0 0.914895 0.772881 0.445167 3 6 0 0.630252 -0.603450 0.571884 4 6 0 1.591872 -1.544793 0.169913 5 6 0 2.784637 -1.115769 -0.415549 6 6 0 3.059539 0.251700 -0.548038 7 1 0 2.347647 2.259961 -0.197900 8 1 0 1.389270 -2.608564 0.276091 9 1 0 3.502506 -1.849603 -0.780613 10 1 0 3.986824 0.576823 -1.016089 11 6 0 -0.764893 -0.976387 0.900750 12 1 0 -1.110430 -0.577187 1.869399 13 6 0 -0.256811 1.693428 0.635152 14 1 0 -0.047076 2.749017 0.377894 15 1 0 -0.703596 1.645833 1.643397 16 1 0 -0.943802 -2.059942 0.952754 17 16 0 -1.833668 -0.243453 -0.488594 18 8 0 -3.194617 -0.597951 -0.116963 19 8 0 -1.245304 1.320362 -0.353433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400765 0.000000 3 C 2.439680 1.411158 0.000000 4 C 2.807427 2.430160 1.404429 0.000000 5 C 2.423055 2.793522 2.424638 1.396251 0.000000 6 C 1.396992 2.420245 2.808370 2.428351 1.401105 7 H 1.089066 2.162805 3.426535 3.896491 3.410848 8 H 3.895481 3.418740 2.164274 1.088084 2.157278 9 H 3.408507 3.882742 3.410570 2.155674 1.089550 10 H 2.158497 3.407412 3.896316 3.412279 2.161196 11 C 3.758891 2.467626 1.481102 2.532103 3.788302 12 H 4.188280 2.820117 2.171223 3.335709 4.547814 13 C 2.550709 1.502131 2.463034 3.757680 4.271530 14 H 2.720410 2.198870 3.425704 4.600676 4.856410 15 H 3.359212 2.194837 2.826051 4.197669 4.902394 16 H 4.603145 3.425972 2.178090 2.703306 4.082276 17 S 4.242033 3.075621 2.706495 3.723095 4.700533 18 O 5.625380 4.368439 3.886408 4.887667 6.009057 19 O 3.394340 2.367267 2.841650 4.066026 4.709460 6 7 8 9 10 6 C 0.000000 7 H 2.159282 0.000000 8 H 3.413223 4.984545 0.000000 9 H 2.160043 4.308337 2.481614 0.000000 10 H 1.088409 2.487828 4.308561 2.485468 0.000000 11 C 4.270066 4.622649 2.773918 4.669066 5.354021 12 H 4.890777 4.927620 3.593553 5.469990 5.969906 13 C 3.804826 2.792515 4.620135 5.356298 4.688480 14 H 4.092065 2.511058 5.547714 5.923595 4.788942 15 H 4.572437 3.616298 4.934522 5.982072 5.496880 16 H 4.860330 5.551505 2.490399 4.776867 5.927896 17 S 4.918555 4.882109 4.070113 5.580299 5.901630 18 O 6.326310 6.236258 5.020865 6.845329 7.332232 19 O 4.439772 3.717033 4.772183 5.724758 5.326080 11 12 13 14 15 11 C 0.000000 12 H 1.103194 0.000000 13 C 2.730678 2.721714 0.000000 14 H 3.829788 3.797229 1.106544 0.000000 15 H 2.726044 2.271213 1.103829 1.802646 0.000000 16 H 1.099457 1.751161 3.828919 4.925513 3.777229 17 S 1.899934 2.488892 2.738758 3.591322 3.064613 18 O 2.661300 2.879219 3.800895 4.621050 3.786637 19 O 2.660606 2.925725 1.446926 2.002909 2.094446 16 17 18 19 16 H 0.000000 17 S 2.483742 0.000000 18 O 2.889270 1.454635 0.000000 19 O 3.636410 1.676293 2.745117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872530 0.7290484 0.6071007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8357135467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680070630707E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156225 -0.000016063 0.000600605 2 6 -0.002947342 -0.000532339 -0.005230822 3 6 -0.002636897 -0.000758218 -0.006450521 4 6 -0.000791551 -0.000597357 -0.000243533 5 6 0.000702505 0.000107508 0.002693424 6 6 0.000194973 -0.000045278 0.002799415 7 1 -0.000017997 -0.000002585 0.000259259 8 1 0.000051623 -0.000047800 0.000147137 9 1 0.000181326 0.000023237 0.000454289 10 1 0.000099388 0.000036698 0.000429644 11 6 -0.002640484 -0.001489239 -0.005680581 12 1 0.000123700 -0.000548528 -0.000180621 13 6 -0.001183179 0.001511792 -0.002292868 14 1 0.000057917 0.000108651 -0.000178226 15 1 0.000257974 0.000214146 -0.000038506 16 1 -0.000137538 -0.000218743 -0.000597286 17 16 0.012321203 -0.010184905 0.006799186 18 8 0.002424225 0.007464762 0.003981910 19 8 -0.004903622 0.004974260 0.002728094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321203 RMS 0.003220467 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492740 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57298 # 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 2.134313 1.196624 -0.092074 2 6 0 0.908558 0.771801 0.433926 3 6 0 0.625111 -0.605044 0.558483 4 6 0 1.590331 -1.546192 0.168786 5 6 0 2.786537 -1.115644 -0.409441 6 6 0 3.060275 0.251562 -0.541595 7 1 0 2.347245 2.260001 -0.191906 8 1 0 1.390340 -2.610014 0.278955 9 1 0 3.508152 -1.849083 -0.767909 10 1 0 3.990233 0.577633 -1.003827 11 6 0 -0.768797 -0.981057 0.890489 12 1 0 -1.106985 -0.591222 1.866616 13 6 0 -0.259254 1.696620 0.630205 14 1 0 -0.046036 2.751719 0.372544 15 1 0 -0.697307 1.651346 1.642696 16 1 0 -0.945095 -2.066479 0.939311 17 16 0 -1.824424 -0.251118 -0.484325 18 8 0 -3.190804 -0.585108 -0.110100 19 8 0 -1.254413 1.327834 -0.348889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399866 0.000000 3 C 2.438632 1.411227 0.000000 4 C 2.808381 2.430681 1.403308 0.000000 5 C 2.423366 2.792941 2.422674 1.396648 0.000000 6 C 1.397361 2.419127 2.806060 2.428435 1.400589 7 H 1.089072 2.162458 3.425976 3.897451 3.411052 8 H 3.896364 3.419475 2.164167 1.088049 2.157868 9 H 3.408888 3.882181 3.408647 2.155731 1.089569 10 H 2.158445 3.406106 3.894045 3.412504 2.160872 11 C 3.759757 2.468700 1.481416 2.530952 3.787919 12 H 4.187944 2.823623 2.170613 3.327178 4.540371 13 C 2.549675 1.502531 2.466759 3.761609 4.273936 14 H 2.718108 2.198884 3.428246 4.603396 4.857104 15 H 3.351756 2.193975 2.831184 4.198804 4.899456 16 H 4.603732 3.427430 2.178616 2.700517 4.080232 17 S 4.233370 3.059206 2.685691 3.710030 4.691905 18 O 5.615315 4.352234 3.874094 4.884743 6.008301 19 O 3.400976 2.366520 2.844636 4.076835 4.722661 6 7 8 9 10 6 C 0.000000 7 H 2.159750 0.000000 8 H 3.413298 4.985421 0.000000 9 H 2.159751 4.308603 2.481948 0.000000 10 H 1.088486 2.487768 4.308836 2.485359 0.000000 11 C 4.269896 4.624473 2.772968 4.668623 5.354094 12 H 4.886290 4.929370 3.582293 5.460991 5.965510 13 C 3.805336 2.790538 4.625109 5.359112 4.688319 14 H 4.090917 2.507625 5.551587 5.924547 4.786702 15 H 4.566174 3.606317 4.937333 5.979123 5.489078 16 H 4.858949 5.553159 2.487118 4.774229 5.926599 17 S 4.910830 4.877915 4.059766 5.574072 5.896351 18 O 6.321566 6.226662 5.023792 6.848821 7.329257 19 O 4.451071 3.723643 4.784930 5.740244 5.338358 11 12 13 14 15 11 C 0.000000 12 H 1.104158 0.000000 13 C 2.738126 2.735248 0.000000 14 H 3.837221 3.812233 1.106836 0.000000 15 H 2.738699 2.290653 1.104118 1.802293 0.000000 16 H 1.100730 1.749996 3.837556 4.934021 3.791882 17 S 1.880764 2.481394 2.735986 3.593594 3.068221 18 O 2.650297 2.872237 3.787918 4.610523 3.780416 19 O 2.665119 2.934787 1.443943 2.002021 2.093188 16 17 18 19 16 H 0.000000 17 S 2.468906 0.000000 18 O 2.887721 1.455537 0.000000 19 O 3.643693 1.684145 2.732394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918971 0.7313929 0.6075467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608350353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000212 -0.000132 0.000111 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693707846829E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962155 -0.000049941 0.000184959 2 6 -0.002451743 -0.000381410 -0.004409453 3 6 -0.001749482 -0.000647918 -0.005048460 4 6 -0.000512814 -0.000560995 -0.000665954 5 6 0.000897793 -0.000014064 0.002516685 6 6 0.000419529 -0.000039281 0.002698712 7 1 -0.000021537 -0.000007973 0.000174059 8 1 0.000026761 -0.000042072 0.000059830 9 1 0.000203992 0.000025143 0.000454558 10 1 0.000129081 0.000022824 0.000449100 11 6 -0.000866753 -0.002328975 -0.003234058 12 1 0.000140331 -0.000481067 -0.000098179 13 6 -0.000967278 0.001189117 -0.001981696 14 1 0.000017624 0.000074788 -0.000199570 15 1 0.000211970 0.000177404 -0.000048344 16 1 0.000013869 -0.000250144 -0.000388708 17 16 0.008736732 -0.007402511 0.003279525 18 8 0.002034991 0.007134257 0.003757843 19 8 -0.005300910 0.003582818 0.002499152 ------------------------------------------------------------------- Cartesian Forces: Max 0.008736732 RMS 0.002489950 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271338 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.84127 # 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 2.131784 1.196465 -0.092043 2 6 0 0.902188 0.770742 0.422358 3 6 0 0.621166 -0.606809 0.545930 4 6 0 1.589347 -1.547767 0.166530 5 6 0 2.789518 -1.115722 -0.402586 6 6 0 3.061842 0.251441 -0.534008 7 1 0 2.346367 2.259907 -0.187619 8 1 0 1.391108 -2.611598 0.279549 9 1 0 3.515741 -1.848471 -0.753116 10 1 0 3.995329 0.578462 -0.988583 11 6 0 -0.769799 -0.988029 0.883186 12 1 0 -1.102437 -0.606017 1.864902 13 6 0 -0.261927 1.699364 0.624751 14 1 0 -0.046118 2.753765 0.365303 15 1 0 -0.690937 1.656789 1.641535 16 1 0 -0.943123 -2.074888 0.928354 17 16 0 -1.816515 -0.257884 -0.481990 18 8 0 -3.187114 -0.570289 -0.102312 19 8 0 -1.265792 1.334286 -0.343714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399198 0.000000 3 C 2.437370 1.411343 0.000000 4 C 2.809254 2.431690 1.402397 0.000000 5 C 2.423894 2.793080 2.420832 1.396771 0.000000 6 C 1.397644 2.418349 2.803526 2.428198 1.400203 7 H 1.089077 2.162253 3.425270 3.898318 3.411373 8 H 3.897182 3.420476 2.164011 1.088029 2.158357 9 H 3.409397 3.882354 3.407023 2.155729 1.089583 10 H 2.158358 3.405180 3.891603 3.412314 2.160471 11 C 3.760622 2.470056 1.481167 2.528334 3.786589 12 H 4.187930 2.827528 2.170367 3.319195 4.533058 13 C 2.548834 1.502820 2.470729 3.765772 4.276851 14 H 2.716175 2.198845 3.430940 4.606238 4.858335 15 H 3.344390 2.193062 2.836520 4.200537 4.896817 16 H 4.604130 3.429113 2.179106 2.696597 4.077255 17 S 4.225667 3.044218 2.668456 3.699226 4.685908 18 O 5.604659 4.335439 3.863231 4.882859 6.008976 19 O 3.409671 2.367400 2.849549 4.088813 4.738306 6 7 8 9 10 6 C 0.000000 7 H 2.160052 0.000000 8 H 3.413242 4.986213 0.000000 9 H 2.159552 4.308828 2.482504 0.000000 10 H 1.088568 2.487544 4.308899 2.485047 0.000000 11 C 4.269215 4.626684 2.769453 4.667301 5.353864 12 H 4.881723 4.931593 3.571199 5.452089 5.960921 13 C 3.806132 2.788790 4.629912 5.362502 4.688657 14 H 4.090207 2.504716 5.555186 5.926068 4.785211 15 H 4.559752 3.596494 4.940551 5.976399 5.481004 16 H 4.856959 5.554871 2.481459 4.770752 5.924798 17 S 4.905149 4.873963 4.050772 5.571035 5.893526 18 O 6.317519 6.215843 5.027214 6.854601 7.327523 19 O 4.465106 3.732135 4.797663 5.758525 5.354112 11 12 13 14 15 11 C 0.000000 12 H 1.104693 0.000000 13 C 2.747145 2.749402 0.000000 14 H 3.846159 3.827889 1.107089 0.000000 15 H 2.752522 2.310739 1.104406 1.802197 0.000000 16 H 1.101518 1.749310 3.847231 4.943433 3.807577 17 S 1.868805 2.477702 2.733577 3.594752 3.072826 18 O 2.643695 2.866546 3.773150 4.597157 3.772504 19 O 2.672909 2.944392 1.441857 2.001307 2.091813 16 17 18 19 16 H 0.000000 17 S 2.460363 0.000000 18 O 2.891641 1.456123 0.000000 19 O 3.653046 1.690391 2.716093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959271 0.7332123 0.6077218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418472499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704813205235E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808771 -0.000091637 -0.000133502 2 6 -0.001966856 -0.000342076 -0.003679523 3 6 -0.001013130 -0.000612037 -0.003780852 4 6 -0.000160024 -0.000500706 -0.000870585 5 6 0.001134391 -0.000058400 0.002265389 6 6 0.000648120 -0.000007896 0.002574562 7 1 -0.000037315 -0.000009670 0.000083926 8 1 0.000020206 -0.000039989 -0.000018818 9 1 0.000210986 0.000029460 0.000418151 10 1 0.000142600 0.000023337 0.000448043 11 6 0.000027309 -0.002431171 -0.001968037 12 1 0.000137590 -0.000399641 -0.000059334 13 6 -0.000907347 0.000746574 -0.001822088 14 1 -0.000018175 0.000036633 -0.000212589 15 1 0.000178003 0.000137573 -0.000059193 16 1 0.000081511 -0.000233052 -0.000268430 17 16 0.005932631 -0.005299284 0.001354779 18 8 0.001552025 0.006607947 0.003406273 19 8 -0.005153752 0.002444036 0.002321830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607947 RMS 0.001984481 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003180059 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26860 NET REACTION COORDINATE UP TO THIS POINT = 5.10986 # 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 2.129250 1.196157 -0.092911 2 6 0 0.896148 0.769486 0.410830 3 6 0 0.618583 -0.608879 0.534670 4 6 0 1.589342 -1.549428 0.163473 5 6 0 2.793837 -1.115847 -0.395236 6 6 0 3.064449 0.251464 -0.525410 7 1 0 2.344589 2.259695 -0.185847 8 1 0 1.392090 -2.613320 0.277632 9 1 0 3.525065 -1.847629 -0.737284 10 1 0 4.001993 0.579684 -0.970874 11 6 0 -0.768971 -0.995967 0.877399 12 1 0 -1.097319 -0.620551 1.863423 13 6 0 -0.264865 1.701207 0.618753 14 1 0 -0.047290 2.754801 0.356452 15 1 0 -0.684527 1.661702 1.639882 16 1 0 -0.939312 -2.083902 0.918768 17 16 0 -1.810210 -0.263700 -0.480908 18 8 0 -3.184008 -0.554095 -0.093953 19 8 0 -1.278590 1.339441 -0.338064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398694 0.000000 3 C 2.436006 1.411477 0.000000 4 C 2.809888 2.432913 1.401710 0.000000 5 C 2.424549 2.793823 2.419395 1.396767 0.000000 6 C 1.397890 2.417937 2.801110 2.427697 1.399898 7 H 1.089092 2.162113 3.424465 3.898954 3.411738 8 H 3.897797 3.421561 2.163831 1.088029 2.158720 9 H 3.410007 3.883125 3.405878 2.155762 1.089585 10 H 2.158245 3.404615 3.889319 3.411854 2.160052 11 C 3.761195 2.471261 1.480746 2.525401 3.785178 12 H 4.187889 2.831278 2.170263 3.312218 4.526362 13 C 2.548201 1.503092 2.474682 3.769880 4.280144 14 H 2.714521 2.198751 3.433583 4.608925 4.859934 15 H 3.337161 2.192066 2.841677 4.202573 4.894436 16 H 4.604167 3.430559 2.179509 2.692623 4.074327 17 S 4.219131 3.031013 2.655105 3.691243 4.683027 18 O 5.594112 4.319068 3.854591 4.882809 6.011736 19 O 3.419649 2.369636 2.856025 4.101479 4.755667 6 7 8 9 10 6 C 0.000000 7 H 2.160207 0.000000 8 H 3.413011 4.986817 0.000000 9 H 2.159456 4.309028 2.483126 0.000000 10 H 1.088649 2.487105 4.308786 2.484728 0.000000 11 C 4.268379 4.628616 2.765093 4.665970 5.353586 12 H 4.877216 4.933767 3.561323 5.443880 5.956239 13 C 3.807255 2.787210 4.634330 5.366250 4.689435 14 H 4.089901 2.502060 5.558304 5.927929 4.784309 15 H 4.553250 3.586980 4.944075 5.973859 5.472685 16 H 4.854861 5.556169 2.475232 4.767493 5.923000 17 S 4.902007 4.870004 4.043615 5.571330 5.893476 18 O 6.314926 6.204132 5.031815 6.862854 7.327555 19 O 4.481158 3.741318 4.809982 5.778571 5.372358 11 12 13 14 15 11 C 0.000000 12 H 1.104985 0.000000 13 C 2.756042 2.762742 0.000000 14 H 3.854927 3.842723 1.107339 0.000000 15 H 2.766173 2.330032 1.104708 1.802256 0.000000 16 H 1.101967 1.748924 3.856415 4.952267 3.822888 17 S 1.861556 2.476175 2.730972 3.594496 3.077675 18 O 2.640299 2.861819 3.757092 4.581556 3.763422 19 O 2.681639 2.953129 1.440143 2.000424 2.090223 16 17 18 19 16 H 0.000000 17 S 2.455747 0.000000 18 O 2.899064 1.456498 0.000000 19 O 3.662514 1.695017 2.697348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003806 0.7344005 0.6075838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901882093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714079525583E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660122 -0.000127418 -0.000348118 2 6 -0.001523900 -0.000365249 -0.003050273 3 6 -0.000505271 -0.000609216 -0.002843857 4 6 0.000174894 -0.000430705 -0.000896100 5 6 0.001321786 -0.000035963 0.002020785 6 6 0.000834897 0.000056066 0.002409033 7 1 -0.000052544 -0.000008868 0.000010922 8 1 0.000029394 -0.000037925 -0.000067850 9 1 0.000208364 0.000034967 0.000369622 10 1 0.000143680 0.000030334 0.000429071 11 6 0.000369311 -0.002157243 -0.001440369 12 1 0.000122915 -0.000320957 -0.000050049 13 6 -0.000813433 0.000363284 -0.001663262 14 1 -0.000036223 0.000005168 -0.000207356 15 1 0.000152018 0.000099722 -0.000066759 16 1 0.000095720 -0.000196629 -0.000207781 17 16 0.003766071 -0.003810159 0.000509442 18 8 0.001046510 0.005932205 0.003011867 19 8 -0.004674067 0.001578589 0.002081034 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932205 RMS 0.001614105 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651277 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37872 # 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 2.126835 1.195710 -0.094591 2 6 0 0.890664 0.767872 0.399475 3 6 0 0.617172 -0.611337 0.524412 4 6 0 1.590548 -1.551109 0.159998 5 6 0 2.799573 -1.115826 -0.387418 6 6 0 3.068182 0.251778 -0.515970 7 1 0 2.341851 2.259425 -0.186609 8 1 0 1.393889 -2.615166 0.273767 9 1 0 3.535986 -1.846400 -0.720794 10 1 0 4.010036 0.581549 -0.951258 11 6 0 -0.767207 -1.004028 0.871907 12 1 0 -1.091936 -0.634399 1.861531 13 6 0 -0.267834 1.702047 0.612330 14 1 0 -0.049126 2.754784 0.346534 15 1 0 -0.678007 1.665826 1.637768 16 1 0 -0.934792 -2.092789 0.909466 17 16 0 -1.805675 -0.268669 -0.480442 18 8 0 -3.181855 -0.537096 -0.085205 19 8 0 -1.291985 1.343304 -0.332193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398308 0.000000 3 C 2.434680 1.411603 0.000000 4 C 2.810237 2.434103 1.401224 0.000000 5 C 2.425185 2.794897 2.418433 1.396739 0.000000 6 C 1.398107 2.417846 2.799074 2.427085 1.399649 7 H 1.089123 2.161982 3.423644 3.899328 3.412060 8 H 3.898163 3.422569 2.163664 1.088042 2.158966 9 H 3.410612 3.884217 3.405201 2.155857 1.089579 10 H 2.158129 3.404362 3.887429 3.411312 2.159680 11 C 3.761442 2.472116 1.480360 2.522919 3.784220 12 H 4.187624 2.834550 2.170131 3.306250 4.520331 13 C 2.547657 1.503366 2.478449 3.773753 4.283561 14 H 2.712952 2.198597 3.436039 4.611295 4.861625 15 H 3.330047 2.190986 2.846492 4.204618 4.892088 16 H 4.603902 3.431583 2.179808 2.689323 4.072082 17 S 4.214014 3.019754 2.645248 3.686345 4.683443 18 O 5.584343 4.303866 3.848344 4.885097 6.016955 19 O 3.430243 2.372849 2.863437 4.114471 4.774014 6 7 8 9 10 6 C 0.000000 7 H 2.160251 0.000000 8 H 3.412669 4.987205 0.000000 9 H 2.159432 4.309189 2.483693 0.000000 10 H 1.088721 2.486524 4.308584 2.484507 0.000000 11 C 4.267724 4.629992 2.761136 4.665164 5.353508 12 H 4.872823 4.935583 3.552992 5.436452 5.951507 13 C 3.808589 2.785575 4.638348 5.370079 4.690469 14 H 4.089812 2.499278 5.560930 5.929849 4.783724 15 H 4.546653 3.577744 4.947740 5.971288 5.464106 16 H 4.853109 5.556936 2.469766 4.765114 5.921630 17 S 4.901695 4.866165 4.038821 5.574974 5.896358 18 O 6.314336 6.192103 5.038319 6.873691 7.329714 19 O 4.498473 3.750364 4.821886 5.799528 5.392118 11 12 13 14 15 11 C 0.000000 12 H 1.105183 0.000000 13 C 2.763982 2.774640 0.000000 14 H 3.862683 3.856064 1.107581 0.000000 15 H 2.778960 2.347859 1.105023 1.802389 0.000000 16 H 1.102224 1.748721 3.864441 4.959865 3.837128 17 S 1.856883 2.475483 2.728154 3.593135 3.082324 18 O 2.639055 2.857798 3.740566 4.564741 3.753766 19 O 2.689835 2.960363 1.438647 1.999411 2.088477 16 17 18 19 16 H 0.000000 17 S 2.453099 0.000000 18 O 2.908409 1.456755 0.000000 19 O 3.670972 1.698326 2.677408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058977 0.7349209 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134654985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721882630625E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502813 -0.000143623 -0.000460701 2 6 -0.001138790 -0.000399237 -0.002533122 3 6 -0.000192747 -0.000606284 -0.002231474 4 6 0.000439182 -0.000356531 -0.000812672 5 6 0.001428722 0.000023108 0.001819658 6 6 0.000952233 0.000133508 0.002200383 7 1 -0.000059497 -0.000007877 -0.000035101 8 1 0.000045986 -0.000033697 -0.000086286 9 1 0.000200361 0.000040646 0.000326322 10 1 0.000135610 0.000037826 0.000396424 11 6 0.000447220 -0.001795396 -0.001249529 12 1 0.000107610 -0.000256629 -0.000052583 13 6 -0.000666676 0.000086701 -0.001483212 14 1 -0.000039279 -0.000016368 -0.000188855 15 1 0.000132354 0.000067508 -0.000070013 16 1 0.000087202 -0.000159419 -0.000178163 17 16 0.002044155 -0.002734820 0.000211789 18 8 0.000570807 0.005159222 0.002639396 19 8 -0.003991638 0.000961363 0.001787742 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159222 RMS 0.001322512 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431608 at pt 72 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64767 # 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 2.124715 1.195185 -0.096890 2 6 0 0.885875 0.765837 0.388261 3 6 0 0.616650 -0.614192 0.514606 4 6 0 1.593039 -1.552747 0.156430 5 6 0 2.806707 -1.115498 -0.379011 6 6 0 3.073021 0.252498 -0.505876 7 1 0 2.338418 2.259168 -0.189363 8 1 0 1.396964 -2.617078 0.268814 9 1 0 3.548465 -1.844666 -0.703472 10 1 0 4.019230 0.584160 -0.930293 11 6 0 -0.765037 -1.011905 0.865961 12 1 0 -1.086312 -0.647655 1.858898 13 6 0 -0.270545 1.701957 0.605627 14 1 0 -0.051157 2.753835 0.336071 15 1 0 -0.671249 1.669039 1.635251 16 1 0 -0.930156 -2.101328 0.899628 17 16 0 -1.803104 -0.272853 -0.480182 18 8 0 -3.180930 -0.519855 -0.076083 19 8 0 -1.305204 1.346002 -0.326374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398011 0.000000 3 C 2.433522 1.411710 0.000000 4 C 2.810335 2.435089 1.400896 0.000000 5 C 2.425687 2.796018 2.417893 1.396737 0.000000 6 C 1.398290 2.417976 2.797552 2.426502 1.399439 7 H 1.089165 2.161844 3.422902 3.899470 3.412276 8 H 3.898295 3.423388 2.163528 1.088060 2.159119 9 H 3.411114 3.885355 3.404896 2.156001 1.089572 10 H 2.158031 3.404336 3.886043 3.410828 2.159389 11 C 3.761515 2.472666 1.480096 2.521203 3.783919 12 H 4.187106 2.837297 2.169867 3.300986 4.514721 13 C 2.547080 1.503621 2.481923 3.777277 4.286845 14 H 2.711321 2.198384 3.438233 4.613275 4.863174 15 H 3.322990 2.189839 2.850908 4.206402 4.889486 16 H 4.603508 3.432215 2.180006 2.686968 4.070740 17 S 4.210678 3.010595 2.638432 3.684724 4.687285 18 O 5.575990 4.290399 3.844402 4.889960 6.024811 19 O 3.440894 2.376578 2.871085 4.127428 4.792657 6 7 8 9 10 6 C 0.000000 7 H 2.160220 0.000000 8 H 3.412298 4.987388 0.000000 9 H 2.159441 4.309289 2.484133 0.000000 10 H 1.088779 2.485912 4.308371 2.484404 0.000000 11 C 4.267476 4.630881 2.758154 4.665074 5.353799 12 H 4.868520 4.936980 3.545935 5.429524 5.946723 13 C 3.809961 2.783735 4.641992 5.373742 4.691555 14 H 4.089750 2.496166 5.563118 5.931622 4.783222 15 H 4.539887 3.568692 4.951308 5.968395 5.455233 16 H 4.851945 5.557284 2.465646 4.763807 5.920885 17 S 4.904412 4.862912 4.036932 5.582092 5.902258 18 O 6.316104 6.180534 5.047218 6.887198 7.334223 19 O 4.516285 3.758806 4.833421 5.820710 5.412459 11 12 13 14 15 11 C 0.000000 12 H 1.105359 0.000000 13 C 2.770802 2.785110 0.000000 14 H 3.869265 3.867904 1.107809 0.000000 15 H 2.790710 2.364184 1.105339 1.802545 0.000000 16 H 1.102380 1.748642 3.871240 4.966170 3.850175 17 S 1.853614 2.474988 2.725361 3.591159 3.086600 18 O 2.639337 2.854455 3.724449 4.547791 3.744119 19 O 2.696882 2.966142 1.437306 1.998364 2.086678 16 17 18 19 16 H 0.000000 17 S 2.451375 0.000000 18 O 2.918742 1.456952 0.000000 19 O 3.678020 1.700663 2.657521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127073 0.7347648 0.6062453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142135406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728464961979E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340814 -0.000139809 -0.000487601 2 6 -0.000815582 -0.000416195 -0.002118318 3 6 -0.000016317 -0.000586915 -0.001850099 4 6 0.000619564 -0.000281909 -0.000680596 5 6 0.001458576 0.000088631 0.001663009 6 6 0.000998915 0.000203648 0.001964239 7 1 -0.000057069 -0.000007436 -0.000055787 8 1 0.000062360 -0.000027893 -0.000083756 9 1 0.000188384 0.000045858 0.000293379 10 1 0.000121772 0.000042979 0.000355150 11 6 0.000420230 -0.001470564 -0.001190999 12 1 0.000095388 -0.000209881 -0.000058158 13 6 -0.000492986 -0.000090460 -0.001292896 14 1 -0.000033871 -0.000028633 -0.000163900 15 1 0.000116866 0.000041644 -0.000069610 16 1 0.000072835 -0.000128163 -0.000164759 17 16 0.000666716 -0.001914561 0.000150197 18 8 0.000161124 0.004341219 0.002326816 19 8 -0.003226090 0.000538441 0.001463688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341219 RMS 0.001088778 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005374108 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91661 # 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 2.123086 1.194656 -0.099555 2 6 0 0.881881 0.763410 0.377146 3 6 0 0.616762 -0.617381 0.504765 4 6 0 1.596774 -1.554281 0.153013 5 6 0 2.815133 -1.114772 -0.369882 6 6 0 3.078867 0.253673 -0.495332 7 1 0 2.334725 2.258986 -0.193336 8 1 0 1.401536 -2.618976 0.263559 9 1 0 3.562430 -1.842379 -0.684988 10 1 0 4.029307 0.587494 -0.908557 11 6 0 -0.762742 -1.019553 0.859103 12 1 0 -1.080399 -0.660692 1.855363 13 6 0 -0.272742 1.701075 0.598784 14 1 0 -0.053011 2.752142 0.325511 15 1 0 -0.664197 1.671276 1.632377 16 1 0 -0.925642 -2.109537 0.888563 17 16 0 -1.802693 -0.276222 -0.479900 18 8 0 -3.181403 -0.502993 -0.066474 19 8 0 -1.317556 1.347689 -0.320928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397786 0.000000 3 C 2.432631 1.411793 0.000000 4 C 2.810241 2.435775 1.400690 0.000000 5 C 2.425998 2.796977 2.417692 1.396777 0.000000 6 C 1.398430 2.418221 2.796585 2.426036 1.399263 7 H 1.089212 2.161700 3.422313 3.899428 3.412360 8 H 3.898240 3.423957 2.163431 1.088077 2.159197 9 H 3.411456 3.886336 3.404863 2.156166 1.089568 10 H 2.157964 3.404448 3.885185 3.410476 2.159189 11 C 3.761616 2.473060 1.479977 2.520280 3.784265 12 H 4.186447 2.839672 2.169412 3.296021 4.509221 13 C 2.546395 1.503827 2.485014 3.780363 4.289788 14 H 2.709583 2.198123 3.440118 4.614848 4.864447 15 H 3.315976 2.188649 2.854876 4.207698 4.886393 16 H 4.603130 3.432567 2.180101 2.685502 4.070213 17 S 4.209500 3.003715 2.634335 3.686515 4.694634 18 O 5.569624 4.279118 3.842585 4.897382 6.035293 19 O 3.451151 2.380381 2.878342 4.139972 4.810948 6 7 8 9 10 6 C 0.000000 7 H 2.160145 0.000000 8 H 3.411959 4.987394 0.000000 9 H 2.159454 4.309313 2.484413 0.000000 10 H 1.088819 2.485365 4.308188 2.484399 0.000000 11 C 4.267735 4.631495 2.756252 4.665659 5.354527 12 H 4.864291 4.938093 3.539593 5.422696 5.941912 13 C 3.811213 2.781655 4.645258 5.377052 4.692523 14 H 4.089595 2.492727 5.564930 5.933140 4.782672 15 H 4.532909 3.559798 4.954511 5.964925 5.446091 16 H 4.851393 5.557381 2.462908 4.763426 5.920737 17 S 4.910260 4.860825 4.038355 5.592804 5.911174 18 O 6.320399 6.170274 5.058620 6.903318 7.341158 19 O 4.533852 3.766417 4.844534 5.841518 5.432508 11 12 13 14 15 11 C 0.000000 12 H 1.105541 0.000000 13 C 2.776631 2.794502 0.000000 14 H 3.874806 3.878583 1.108017 0.000000 15 H 2.801468 2.379290 1.105639 1.802697 0.000000 16 H 1.102483 1.748658 3.876985 4.971361 3.862144 17 S 1.851207 2.474465 2.722868 3.589019 3.090410 18 O 2.640728 2.851762 3.709554 4.531709 3.734952 19 O 2.702614 2.970872 1.436102 1.997360 2.084943 16 17 18 19 16 H 0.000000 17 S 2.450092 0.000000 18 O 2.929426 1.457116 0.000000 19 O 3.683595 1.702268 2.638881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207788 0.7339454 0.6050018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926092727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734031582299E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186726 -0.000124011 -0.000453153 2 6 -0.000552955 -0.000408359 -0.001781771 3 6 0.000076753 -0.000547952 -0.001604929 4 6 0.000722037 -0.000211075 -0.000540068 5 6 0.001425438 0.000140672 0.001535634 6 6 0.000990519 0.000252770 0.001725019 7 1 -0.000048021 -0.000007197 -0.000058592 8 1 0.000073934 -0.000021700 -0.000071079 9 1 0.000172662 0.000049919 0.000268458 10 1 0.000105823 0.000045046 0.000310692 11 6 0.000359824 -0.001210702 -0.001183553 12 1 0.000085543 -0.000178852 -0.000064397 13 6 -0.000324250 -0.000191771 -0.001109474 14 1 -0.000025362 -0.000033722 -0.000137699 15 1 0.000103036 0.000021650 -0.000066605 16 1 0.000059189 -0.000103322 -0.000161081 17 16 -0.000398023 -0.001264595 0.000170535 18 8 -0.000158988 0.003531907 0.002094387 19 8 -0.002480435 0.000261294 0.001127674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531907 RMS 0.000907646 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386553 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18550 # 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 2.122121 1.194187 -0.102296 2 6 0 0.878751 0.760699 0.366190 3 6 0 0.617318 -0.620775 0.494622 4 6 0 1.601597 -1.555653 0.149914 5 6 0 2.824629 -1.113643 -0.359999 6 6 0 3.085552 0.255276 -0.484541 7 1 0 2.331232 2.258913 -0.197744 8 1 0 1.407540 -2.620774 0.258560 9 1 0 3.577624 -1.839589 -0.665216 10 1 0 4.039973 0.591415 -0.886621 11 6 0 -0.760478 -1.026982 0.851046 12 1 0 -1.074239 -0.673935 1.850827 13 6 0 -0.274274 1.699567 0.591930 14 1 0 -0.054456 2.749918 0.315246 15 1 0 -0.656962 1.672505 1.629166 16 1 0 -0.921332 -2.117473 0.875671 17 16 0 -1.804527 -0.278701 -0.479499 18 8 0 -3.183277 -0.487174 -0.056178 19 8 0 -1.328481 1.348535 -0.316227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397626 0.000000 3 C 2.432042 1.411847 0.000000 4 C 2.810013 2.436137 1.400580 0.000000 5 C 2.426109 2.797668 2.417750 1.396850 0.000000 6 C 1.398522 2.418505 2.796141 2.425721 1.399118 7 H 1.089256 2.161566 3.421911 3.899249 3.412316 8 H 3.898046 3.424260 2.163370 1.088092 2.159213 9 H 3.411622 3.887056 3.405017 2.156325 1.089567 10 H 2.157928 3.404631 3.884817 3.410275 2.159077 11 C 3.761892 2.473452 1.479988 2.520015 3.785120 12 H 4.185843 2.841917 2.168752 3.290992 4.503584 13 C 2.545598 1.503961 2.487648 3.782952 4.292263 14 H 2.707790 2.197832 3.441661 4.616035 4.865407 15 H 3.309086 2.187445 2.858341 4.208358 4.882712 16 H 4.602838 3.432746 2.180080 2.684685 4.070231 17 S 4.210730 2.999254 2.632730 3.691673 4.705369 18 O 5.565640 4.270322 3.842623 4.907049 6.048115 19 O 3.460671 2.383929 2.884752 4.151740 4.828308 6 7 8 9 10 6 C 0.000000 7 H 2.160049 0.000000 8 H 3.411684 4.987260 0.000000 9 H 2.159453 4.309262 2.484527 0.000000 10 H 1.088841 2.484934 4.308050 2.484465 0.000000 11 C 4.268481 4.632034 2.755270 4.666745 5.355653 12 H 4.860169 4.939177 3.533373 5.415630 5.937162 13 C 3.812244 2.779409 4.648115 5.379885 4.693276 14 H 4.089322 2.489127 5.566414 5.934382 4.782046 15 H 4.525783 3.551166 4.957113 5.960765 5.436832 16 H 4.851313 5.557351 2.461256 4.763628 5.921004 17 S 4.919150 4.860388 4.043194 5.606997 5.922924 18 O 6.327159 6.162049 5.072169 6.921685 7.350396 19 O 4.550521 3.773106 4.855059 5.861382 5.451503 11 12 13 14 15 11 C 0.000000 12 H 1.105735 0.000000 13 C 2.781655 2.803261 0.000000 14 H 3.879500 3.888538 1.108202 0.000000 15 H 2.811302 2.393540 1.105912 1.802836 0.000000 16 H 1.102566 1.748746 3.881879 4.975645 3.873187 17 S 1.849409 2.473853 2.720878 3.587046 3.093635 18 O 2.642801 2.849488 3.696508 4.517326 3.726508 19 O 2.707071 2.975087 1.435035 1.996440 2.083374 16 17 18 19 16 H 0.000000 17 S 2.449001 0.000000 18 O 2.939832 1.457262 0.000000 19 O 3.687764 1.703283 2.622541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299032 0.7325155 0.6033864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491571858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738781377293E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054116 -0.000104428 -0.000381660 2 6 -0.000348714 -0.000379530 -0.001501972 3 6 0.000123225 -0.000494226 -0.001429772 4 6 0.000759880 -0.000148644 -0.000414896 5 6 0.001345678 0.000170894 0.001420717 6 6 0.000946529 0.000276122 0.001506133 7 1 -0.000036073 -0.000006738 -0.000051409 8 1 0.000079114 -0.000015930 -0.000056166 9 1 0.000153981 0.000052200 0.000247283 10 1 0.000090844 0.000044361 0.000268137 11 6 0.000295640 -0.001009752 -0.001193481 12 1 0.000076633 -0.000159463 -0.000071018 13 6 -0.000184292 -0.000240770 -0.000946967 14 1 -0.000016998 -0.000033915 -0.000113535 15 1 0.000089055 0.000006853 -0.000061856 16 1 0.000048093 -0.000083308 -0.000162863 17 16 -0.001162567 -0.000750853 0.000198159 18 8 -0.000377229 0.002785489 0.001946862 19 8 -0.001828683 0.000091638 0.000798305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785489 RMS 0.000775650 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007338110 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45435 # 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 2.121912 1.193809 -0.104820 2 6 0 0.876489 0.757855 0.355559 3 6 0 0.618180 -0.624212 0.484152 4 6 0 1.607237 -1.556822 0.147210 5 6 0 2.834844 -1.112182 -0.349498 6 6 0 3.092847 0.257209 -0.473679 7 1 0 2.328313 2.258953 -0.201919 8 1 0 1.414649 -2.622400 0.254097 9 1 0 3.593563 -1.836428 -0.644402 10 1 0 4.050921 0.595710 -0.864959 11 6 0 -0.758332 -1.034181 0.841679 12 1 0 -1.068001 -0.687681 1.845245 13 6 0 -0.275130 1.697610 0.585169 14 1 0 -0.055409 2.747380 0.305578 15 1 0 -0.649837 1.672755 1.625620 16 1 0 -0.917253 -2.125152 0.860590 17 16 0 -1.808479 -0.280242 -0.478989 18 8 0 -3.186341 -0.472976 -0.044963 19 8 0 -1.337642 1.348738 -0.312634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397528 0.000000 3 C 2.431728 1.411868 0.000000 4 C 2.809694 2.436213 1.400545 0.000000 5 C 2.426053 2.798088 2.417992 1.396940 0.000000 6 C 1.398568 2.418787 2.796127 2.425541 1.399006 7 H 1.089294 2.161451 3.421680 3.898972 3.412170 8 H 3.897755 3.424330 2.163341 1.088105 2.159176 9 H 3.411633 3.887508 3.405291 2.156460 1.089567 10 H 2.157918 3.404846 3.884846 3.410201 2.159037 11 C 3.762393 2.473933 1.480096 2.520190 3.786277 12 H 4.185487 2.844253 2.167904 3.285670 4.497698 13 C 2.544742 1.504023 2.489792 3.785029 4.294237 14 H 2.706056 2.197531 3.442854 4.616885 4.866097 15 H 3.302485 2.186268 2.861272 4.208355 4.878521 16 H 4.602613 3.432827 2.179927 2.684206 4.070461 17 S 4.214357 2.997193 2.633368 3.699851 4.719040 18 O 5.564109 4.264030 3.844114 4.918338 6.062672 19 O 3.469251 2.387048 2.890093 4.162457 4.844287 6 7 8 9 10 6 C 0.000000 7 H 2.159942 0.000000 8 H 3.411474 4.987018 0.000000 9 H 2.159439 4.309153 2.484496 0.000000 10 H 1.088847 2.484629 4.307952 2.484576 0.000000 11 C 4.269594 4.632624 2.754912 4.668086 5.357058 12 H 4.856221 4.940494 3.526817 5.408155 5.932593 13 C 3.813029 2.777144 4.650532 5.382198 4.693802 14 H 4.088975 2.485608 5.567608 5.935382 4.781400 15 H 4.518685 3.543008 4.958986 5.955990 5.427719 16 H 4.851477 5.557248 2.460256 4.764014 5.921433 17 S 4.930708 4.861824 4.051132 5.624157 5.937073 18 O 6.336022 6.156256 5.087098 6.941573 7.361552 19 O 4.565808 3.778885 4.864794 5.879807 5.468887 11 12 13 14 15 11 C 0.000000 12 H 1.105939 0.000000 13 C 2.786029 2.811769 0.000000 14 H 3.883517 3.898148 1.108362 0.000000 15 H 2.820255 2.407230 1.106146 1.802962 0.000000 16 H 1.102648 1.748884 3.886089 4.979195 3.883412 17 S 1.848079 2.473131 2.719465 3.585428 3.096131 18 O 2.645054 2.847165 3.685601 4.505142 3.718718 19 O 2.710413 2.979287 1.434117 1.995622 2.082040 16 17 18 19 16 H 0.000000 17 S 2.447948 0.000000 18 O 2.949317 1.457405 0.000000 19 O 3.690677 1.703801 2.609211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397423 0.7305833 0.6014603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864605381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742902348508E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.000047932 -0.000085594 -0.000292638 2 6 -0.000199322 -0.000338450 -0.001266811 3 6 0.000144331 -0.000433879 -0.001288498 4 6 0.000749020 -0.000098176 -0.000316954 5 6 0.001236310 0.000180677 0.001307767 6 6 0.000883147 0.000277023 0.001322284 7 1 -0.000024235 -0.000005891 -0.000039933 8 1 0.000078505 -0.000011072 -0.000043425 9 1 0.000134187 0.000052311 0.000226753 10 1 0.000078402 0.000041740 0.000231135 11 6 0.000238761 -0.000855655 -0.001202166 12 1 0.000067935 -0.000147260 -0.000077649 13 6 -0.000084124 -0.000256323 -0.000813254 14 1 -0.000010280 -0.000031270 -0.000093090 15 1 0.000074454 -0.000003468 -0.000056193 16 1 0.000039665 -0.000066559 -0.000166271 17 16 -0.001653211 -0.000360972 0.000203726 18 8 -0.000494248 0.002147065 0.001871815 19 8 -0.001307228 -0.000004249 0.000493402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147065 RMS 0.000684197 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008114307 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72323 # 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 2.122437 1.193532 -0.106876 2 6 0 0.875003 0.755030 0.345445 3 6 0 0.619239 -0.627546 0.473485 4 6 0 1.613357 -1.557782 0.144875 5 6 0 2.845361 -1.110501 -0.338641 6 6 0 3.100488 0.259343 -0.462855 7 1 0 2.326175 2.259092 -0.205365 8 1 0 1.422388 -2.623820 0.250181 9 1 0 3.609661 -1.833061 -0.623079 10 1 0 4.061878 0.600158 -0.843842 11 6 0 -0.756346 -1.041122 0.831073 12 1 0 -1.061912 -0.702032 1.838654 13 6 0 -0.275434 1.695376 0.578556 14 1 0 -0.055918 2.744718 0.296672 15 1 0 -0.643194 1.672137 1.621726 16 1 0 -0.913414 -2.132554 0.843301 17 16 0 -1.814196 -0.280892 -0.478439 18 8 0 -3.190207 -0.460695 -0.032637 19 8 0 -1.344970 1.348491 -0.310421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397487 0.000000 3 C 2.431614 1.411852 0.000000 4 C 2.809319 2.436082 1.400569 0.000000 5 C 2.425882 2.798302 2.418350 1.397026 0.000000 6 C 1.398575 2.419057 2.796408 2.425456 1.398925 7 H 1.089324 2.161364 3.421570 3.898629 3.411961 8 H 3.897401 3.424227 2.163336 1.088115 2.159096 9 H 3.411534 3.887751 3.405634 2.156563 1.089565 10 H 2.157925 3.405078 3.885147 3.410209 2.159050 11 C 3.763087 2.474530 1.480254 2.520575 3.787525 12 H 4.185491 2.846813 2.166911 3.279978 4.491575 13 C 2.543905 1.504027 2.491474 3.786641 4.295761 14 H 2.704489 2.197237 3.443727 4.617469 4.866596 15 H 3.296338 2.185155 2.863692 4.207789 4.874026 16 H 4.602399 3.432847 2.179642 2.683790 4.070623 17 S 4.220079 2.997284 2.635894 3.710402 4.734899 18 O 5.564726 4.259914 3.846541 4.930450 6.078155 19 O 3.476831 2.389693 2.894364 4.171979 4.858633 6 7 8 9 10 6 C 0.000000 7 H 2.159829 0.000000 8 H 3.411314 4.986701 0.000000 9 H 2.159417 4.309007 2.484361 0.000000 10 H 1.088842 2.484428 4.307880 2.484711 0.000000 11 C 4.270905 4.633309 2.754859 4.669448 5.358584 12 H 4.852500 4.942206 3.519695 5.400273 5.928297 13 C 3.813604 2.775009 4.652513 5.384028 4.694144 14 H 4.088626 2.482385 5.568549 5.936200 4.780811 15 H 4.511831 3.535524 4.960141 5.950827 5.419028 16 H 4.851661 5.557085 2.459492 4.764260 5.921798 17 S 4.944311 4.865055 4.061486 5.643437 5.952983 18 O 6.346368 6.152849 5.102462 6.962056 7.374022 19 O 4.579473 3.783851 4.873581 5.896473 5.484390 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 C 2.789886 2.820277 0.000000 14 H 3.887000 3.907661 1.108496 0.000000 15 H 2.828376 2.420550 1.106341 1.803078 0.000000 16 H 1.102744 1.749049 3.889750 4.982156 3.892895 17 S 1.847110 2.472288 2.718577 3.584223 3.097783 18 O 2.646992 2.844225 3.676698 4.495207 3.711221 19 O 2.712883 2.983838 1.433359 1.994910 2.080968 16 17 18 19 16 H 0.000000 17 S 2.446847 0.000000 18 O 2.957392 1.457558 0.000000 19 O 3.692558 1.703904 2.599080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499186 0.7283024 0.5993219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095272488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746552483718E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.91D-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 0.000117516 -0.000068810 -0.000199495 2 6 -0.000097570 -0.000293850 -0.001070123 3 6 0.000150556 -0.000374538 -0.001165898 4 6 0.000705996 -0.000060725 -0.000249205 5 6 0.001113173 0.000176764 0.001193906 6 6 0.000811427 0.000263637 0.001176897 7 1 -0.000014235 -0.000004705 -0.000027379 8 1 0.000073873 -0.000007346 -0.000034526 9 1 0.000115334 0.000050333 0.000205780 10 1 0.000068481 0.000038122 0.000201238 11 6 0.000192108 -0.000737567 -0.001198749 12 1 0.000059491 -0.000138709 -0.000083452 13 6 -0.000022688 -0.000252304 -0.000709639 14 1 -0.000005584 -0.000027455 -0.000076825 15 1 0.000059790 -0.000010122 -0.000050604 16 1 0.000033475 -0.000052243 -0.000168414 17 16 -0.001920402 -0.000084669 0.000186950 18 8 -0.000524720 0.001640191 0.001843773 19 8 -0.000916021 -0.000056003 0.000225764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920402 RMS 0.000620640 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008702798 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99217 # 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 2.123585 1.193353 -0.108283 2 6 0 0.874137 0.752333 0.335981 3 6 0 0.620411 -0.630683 0.462787 4 6 0 1.619636 -1.558552 0.142799 5 6 0 2.855813 -1.108707 -0.327717 6 6 0 3.108232 0.261570 -0.452095 7 1 0 2.324854 2.259314 -0.207765 8 1 0 1.430295 -2.625034 0.246631 9 1 0 3.625407 -1.829626 -0.601832 10 1 0 4.072640 0.604597 -0.823312 11 6 0 -0.754531 -1.047797 0.819434 12 1 0 -1.056159 -0.716937 1.831167 13 6 0 -0.275376 1.693006 0.572087 14 1 0 -0.056104 2.742065 0.288530 15 1 0 -0.637357 1.670821 1.617465 16 1 0 -0.909802 -2.139658 0.824082 17 16 0 -1.821211 -0.280791 -0.477924 18 8 0 -3.194431 -0.450281 -0.019107 19 8 0 -1.350612 1.347936 -0.309715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397494 0.000000 3 C 2.431617 1.411803 0.000000 4 C 2.808913 2.435832 1.400637 0.000000 5 C 2.425652 2.798393 2.418765 1.397097 0.000000 6 C 1.398556 2.419317 2.796852 2.425420 1.398872 7 H 1.089347 2.161303 3.421527 3.898247 3.411726 8 H 3.897011 3.424018 2.163348 1.088124 2.158987 9 H 3.411373 3.887865 3.406007 2.156635 1.089559 10 H 2.157943 3.405321 3.885596 3.410252 2.159096 11 C 3.763903 2.475228 1.480421 2.520986 3.788700 12 H 4.185863 2.849628 2.165823 3.273955 4.485286 13 C 2.543141 1.503992 2.492771 3.787873 4.296927 14 H 2.703148 2.196960 3.444338 4.617862 4.866977 15 H 3.290742 2.184133 2.865690 4.206841 4.869471 16 H 4.602141 3.432825 2.179241 2.683260 4.070547 17 S 4.227429 2.999114 2.639863 3.722552 4.752111 18 O 5.566936 4.257418 3.849387 4.942642 6.093785 19 O 3.483464 2.391898 2.897693 4.180289 4.871287 6 7 8 9 10 6 C 0.000000 7 H 2.159714 0.000000 8 H 3.411183 4.986338 0.000000 9 H 2.159396 4.308847 2.484166 0.000000 10 H 1.088831 2.484300 4.307816 2.484857 0.000000 11 C 4.272256 4.634084 2.754858 4.670665 5.360094 12 H 4.849012 4.944346 3.511986 5.392089 5.924297 13 C 3.814022 2.773097 4.654106 5.385455 4.694360 14 H 4.088325 2.479579 5.569281 5.936887 4.780323 15 H 4.505387 3.528807 4.960720 5.945551 5.410943 16 H 4.851713 5.556857 2.458677 4.764186 5.921957 17 S 4.959257 4.869802 4.073419 5.663911 5.969982 18 O 6.357497 6.151423 5.117446 6.982288 7.387140 19 O 4.591488 3.788146 4.881338 5.911261 5.498000 11 12 13 14 15 11 C 0.000000 12 H 1.106369 0.000000 13 C 2.793345 2.828910 0.000000 14 H 3.890079 3.917210 1.108607 0.000000 15 H 2.835749 2.433609 1.106499 1.803189 0.000000 16 H 1.102855 1.749221 3.892982 4.984660 3.901722 17 S 1.846413 2.471322 2.718089 3.583395 3.098541 18 O 2.648261 2.840216 3.669343 4.487183 3.703521 19 O 2.714743 2.988943 1.432753 1.994303 2.080147 16 17 18 19 16 H 0.000000 17 S 2.445664 0.000000 18 O 2.963864 1.457729 0.000000 19 O 3.693660 1.703676 2.591854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601169 0.7258330 0.5970789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245163589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749847972163E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159012 -0.000053970 -0.000110267 2 6 -0.000032972 -0.000251709 -0.000906722 3 6 0.000147326 -0.000320935 -0.001056973 4 6 0.000645840 -0.000034735 -0.000208703 5 6 0.000988481 0.000166349 0.001080855 6 6 0.000738107 0.000244542 0.001065131 7 1 -0.000006638 -0.000003356 -0.000015271 8 1 0.000067131 -0.000004702 -0.000029475 9 1 0.000098657 0.000046851 0.000184663 10 1 0.000060303 0.000034291 0.000178147 11 6 0.000155168 -0.000646669 -0.001178958 12 1 0.000051698 -0.000131658 -0.000087634 13 6 0.000008311 -0.000238271 -0.000632317 14 1 -0.000002694 -0.000023579 -0.000064428 15 1 0.000045904 -0.000013965 -0.000045909 16 1 0.000028985 -0.000040133 -0.000167894 17 16 -0.002027096 0.000093873 0.000160275 18 8 -0.000493233 0.001263539 0.001835201 19 8 -0.000632290 -0.000085762 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027096 RMS 0.000573477 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009189157 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26122 # 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 2.125204 1.193270 -0.108938 2 6 0 0.873714 0.749816 0.327222 3 6 0 0.621626 -0.633590 0.452187 4 6 0 1.625832 -1.559163 0.140831 5 6 0 2.865939 -1.106865 -0.316967 6 6 0 3.115900 0.263828 -0.441374 7 1 0 2.324270 2.259614 -0.208941 8 1 0 1.438030 -2.626069 0.243177 9 1 0 3.640462 -1.826202 -0.581139 10 1 0 4.083086 0.608954 -0.803260 11 6 0 -0.752875 -1.054226 0.807019 12 1 0 -1.050835 -0.732277 1.822949 13 6 0 -0.275145 1.690597 0.565715 14 1 0 -0.056104 2.739495 0.281038 15 1 0 -0.632538 1.669000 1.612816 16 1 0 -0.906388 -2.146466 0.803356 17 16 0 -1.829080 -0.280135 -0.477484 18 8 0 -3.198638 -0.441433 -0.004385 19 8 0 -1.354811 1.347150 -0.310527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397539 0.000000 3 C 2.431672 1.411728 0.000000 4 C 2.808495 2.435530 1.400735 0.000000 5 C 2.425404 2.798428 2.419200 1.397146 0.000000 6 C 1.398519 2.419570 2.797359 2.425399 1.398841 7 H 1.089365 2.161266 3.421508 3.897847 3.411489 8 H 3.896607 3.423757 2.163371 1.088133 2.158858 9 H 3.411187 3.887915 3.406386 2.156684 1.089550 10 H 2.157964 3.405569 3.886100 3.410299 2.159158 11 C 3.764779 2.475998 1.480572 2.521312 3.789713 12 H 4.186544 2.852664 2.164683 3.267692 4.478915 13 C 2.542473 1.503937 2.493778 3.788823 4.297828 14 H 2.702036 2.196706 3.444751 4.618119 4.867281 15 H 3.285712 2.183220 2.867386 4.205711 4.865062 16 H 4.601812 3.432771 2.178748 2.682537 4.070178 17 S 4.235932 3.002240 2.644839 3.735591 4.769953 18 O 5.570142 4.255947 3.852245 4.954383 6.108976 19 O 3.489244 2.393712 2.900235 4.187435 4.882311 6 7 8 9 10 6 C 0.000000 7 H 2.159598 0.000000 8 H 3.411065 4.985953 0.000000 9 H 2.159381 4.308687 2.483947 0.000000 10 H 1.088817 2.484216 4.307752 2.485003 0.000000 11 C 4.273543 4.634925 2.754754 4.671653 5.361500 12 H 4.845727 4.946850 3.503795 5.383734 5.920560 13 C 3.814326 2.771431 4.655384 5.386569 4.694489 14 H 4.088082 2.477205 5.569843 5.937469 4.779937 15 H 4.499444 3.522831 4.960925 5.940405 5.403539 16 H 4.851564 5.556567 2.457665 4.763743 5.921859 17 S 4.974940 4.875732 4.086168 5.684801 5.987514 18 O 6.368810 6.151423 5.131531 7.001680 7.400339 19 O 4.601952 3.791905 4.888049 5.924200 5.509850 11 12 13 14 15 11 C 0.000000 12 H 1.106592 0.000000 13 C 2.796516 2.837719 0.000000 14 H 3.892874 3.926854 1.108697 0.000000 15 H 2.842490 2.446479 1.106624 1.803294 0.000000 16 H 1.102981 1.749390 3.895894 4.986824 3.909987 17 S 1.845910 2.470241 2.717860 3.582871 3.098418 18 O 2.648707 2.834924 3.662973 4.480545 3.695150 19 O 2.716219 2.994685 1.432283 1.993794 2.079547 16 17 18 19 16 H 0.000000 17 S 2.444402 0.000000 18 O 2.968836 1.457919 0.000000 19 O 3.694208 1.703192 2.586977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701313 0.7233071 0.5948225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7370795378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752866511397E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179410 -0.000040621 -0.000028980 2 6 0.000005627 -0.000214781 -0.000770943 3 6 0.000138284 -0.000274942 -0.000959975 4 6 0.000579852 -0.000017280 -0.000189508 5 6 0.000870046 0.000154520 0.000971385 6 6 0.000667143 0.000225445 0.000978911 7 1 -0.000001305 -0.000002024 -0.000004224 8 1 0.000059750 -0.000002904 -0.000027516 9 1 0.000084451 0.000042655 0.000164136 10 1 0.000053171 0.000030734 0.000160567 11 6 0.000126308 -0.000575906 -0.001143451 12 1 0.000044902 -0.000125094 -0.000089875 13 6 0.000018845 -0.000220327 -0.000575188 14 1 -0.000001191 -0.000020191 -0.000055220 15 1 0.000033379 -0.000015810 -0.000042416 16 1 0.000025715 -0.000030160 -0.000164574 17 16 -0.002031034 0.000194999 0.000135748 18 8 -0.000425898 0.000998752 0.001825850 19 8 -0.000427456 -0.000107065 -0.000184728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031034 RMS 0.000535260 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 23 Maximum DWI gradient std dev = 0.009669249 at pt 36 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53034 # 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 2.127153 1.193284 -0.108792 2 6 0 0.873586 0.747492 0.319170 3 6 0 0.622834 -0.636272 0.441762 4 6 0 1.631793 -1.559645 0.138822 5 6 0 2.875590 -1.105006 -0.306560 6 6 0 3.123375 0.266098 -0.430644 7 1 0 2.324295 2.259997 -0.208812 8 1 0 1.445386 -2.626958 0.239552 9 1 0 3.654652 -1.822818 -0.561324 10 1 0 4.093154 0.613220 -0.783527 11 6 0 -0.751358 -1.060445 0.794079 12 1 0 -1.045952 -0.747928 1.814175 13 6 0 -0.274890 1.688202 0.559383 14 1 0 -0.056033 2.737033 0.274040 15 1 0 -0.628841 1.666842 1.607762 16 1 0 -0.903135 -2.153000 0.781557 17 16 0 -1.837455 -0.279122 -0.477118 18 8 0 -3.202571 -0.433745 0.011432 19 8 0 -1.357802 1.346148 -0.312801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397610 0.000000 3 C 2.431740 1.411633 0.000000 4 C 2.808080 2.435218 1.400853 0.000000 5 C 2.425161 2.798447 2.419629 1.397173 0.000000 6 C 1.398471 2.419817 2.797869 2.425376 1.398829 7 H 1.089378 2.161248 3.421489 3.897445 3.411264 8 H 3.896203 3.423479 2.163403 1.088141 2.158717 9 H 3.410998 3.887942 3.406757 2.156715 1.089539 10 H 2.157986 3.405817 3.886603 3.410333 2.159227 11 C 3.765674 2.476816 1.480694 2.521502 3.790534 12 H 4.187446 2.855862 2.163523 3.261290 4.472528 13 C 2.541891 1.503873 2.494578 3.789568 4.298534 14 H 2.701116 2.196475 3.445022 4.618278 4.867523 15 H 3.281207 2.182421 2.868899 4.204578 4.860948 16 H 4.601411 3.432694 2.178189 2.681611 4.069527 17 S 4.245205 3.006286 2.650457 3.748975 4.787898 18 O 5.573835 4.255007 3.854858 4.965377 6.123378 19 O 3.494267 2.395177 2.902115 4.193481 4.891810 6 7 8 9 10 6 C 0.000000 7 H 2.159483 0.000000 8 H 3.410951 4.985563 0.000000 9 H 2.159376 4.308537 2.483727 0.000000 10 H 1.088802 2.484156 4.307682 2.485143 0.000000 11 C 4.274719 4.635814 2.754478 4.672393 5.362769 12 H 4.842598 4.949612 3.495276 5.375319 5.917025 13 C 3.814543 2.769989 4.656420 5.387443 4.694550 14 H 4.087877 2.475212 5.570265 5.937951 4.779622 15 H 4.494031 3.517498 4.960962 5.935569 5.396816 16 H 4.851211 5.556228 2.456411 4.762958 5.921517 17 S 4.990918 4.882548 4.099146 5.705552 6.005189 18 O 6.379876 6.152317 5.144486 7.019906 7.413212 19 O 4.611003 3.795231 4.893723 5.935386 5.520117 11 12 13 14 15 11 C 0.000000 12 H 1.106818 0.000000 13 C 2.799493 2.846712 0.000000 14 H 3.895479 3.936612 1.108768 0.000000 15 H 2.848717 2.459208 1.106723 1.803395 0.000000 16 H 1.103118 1.749548 3.898574 4.988745 3.917786 17 S 1.845539 2.469064 2.717776 3.582582 3.097459 18 O 2.648346 2.828357 3.657079 4.474762 3.685760 19 O 2.717471 3.001072 1.431924 1.993376 2.079133 16 17 18 19 16 H 0.000000 17 S 2.443079 0.000000 18 O 2.972598 1.458126 0.000000 19 O 3.694371 1.702518 2.583857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798535 0.7208152 0.5926167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514457234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755658587166E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185516 -0.000028466 0.000042825 2 6 0.000027405 -0.000183659 -0.000657286 3 6 0.000126197 -0.000236438 -0.000873647 4 6 0.000515178 -0.000005552 -0.000185115 5 6 0.000761861 0.000143885 0.000867679 6 6 0.000600729 0.000208967 0.000910524 7 1 0.000002186 -0.000000827 0.000005568 8 1 0.000052627 -0.000001662 -0.000027696 9 1 0.000072523 0.000038367 0.000144789 10 1 0.000046711 0.000027649 0.000147017 11 6 0.000103781 -0.000519808 -0.001095558 12 1 0.000039229 -0.000118662 -0.000090319 13 6 0.000017234 -0.000202039 -0.000532245 14 1 -0.000000646 -0.000017439 -0.000048437 15 1 0.000022444 -0.000016352 -0.000040035 16 1 0.000023289 -0.000022139 -0.000158973 17 16 -0.001975359 0.000239628 0.000119758 18 8 -0.000343523 0.000821206 0.001805264 19 8 -0.000277382 -0.000126658 -0.000334114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975359 RMS 0.000502141 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010203192 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79952 # 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 2.129315 1.193398 -0.107834 2 6 0 0.873641 0.745351 0.311805 3 6 0 0.624004 -0.638751 0.431555 4 6 0 1.637439 -1.560022 0.136648 5 6 0 2.884697 -1.103135 -0.296610 6 6 0 3.130591 0.268386 -0.419868 7 1 0 2.324795 2.260473 -0.207358 8 1 0 1.452266 -2.627730 0.235533 9 1 0 3.667913 -1.819470 -0.542588 10 1 0 4.102818 0.617422 -0.763973 11 6 0 -0.749959 -1.066495 0.780828 12 1 0 -1.041469 -0.763783 1.805007 13 6 0 -0.274710 1.685846 0.553043 14 1 0 -0.055981 2.734677 0.267385 15 1 0 -0.626296 1.664482 1.602297 16 1 0 -0.899999 -2.159289 0.759066 17 16 0 -1.846093 -0.277924 -0.476799 18 8 0 -3.206086 -0.426817 0.028197 19 8 0 -1.359782 1.344911 -0.316451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397698 0.000000 3 C 2.431805 1.411524 0.000000 4 C 2.807674 2.434916 1.400985 0.000000 5 C 2.424933 2.798467 2.420043 1.397180 0.000000 6 C 1.398416 2.420055 2.798356 2.425343 1.398830 7 H 1.089388 2.161244 3.421462 3.897048 3.411057 8 H 3.895808 3.423201 2.163442 1.088149 2.158570 9 H 3.410816 3.887963 3.407115 2.156733 1.089527 10 H 2.158003 3.406060 3.887081 3.410348 2.159297 11 C 3.766571 2.477670 1.480787 2.521549 3.791166 12 H 4.188483 2.859158 2.162361 3.254837 4.466177 13 C 2.541378 1.503807 2.495235 3.790166 4.299090 14 H 2.700342 2.196266 3.445193 4.618355 4.867697 15 H 3.277173 2.181738 2.870326 4.203576 4.857224 16 H 4.600953 3.432605 2.177586 2.680507 4.068641 17 S 4.254973 3.010970 2.656442 3.762325 4.805603 18 O 5.577643 4.254243 3.857098 4.975505 6.136818 19 O 3.498610 2.396321 2.903418 4.198484 4.899890 6 7 8 9 10 6 C 0.000000 7 H 2.159370 0.000000 8 H 3.410837 4.985177 0.000000 9 H 2.159379 4.308396 2.483515 0.000000 10 H 1.088788 2.484109 4.307604 2.485276 0.000000 11 C 4.275775 4.636739 2.754015 4.672900 5.363901 12 H 4.839579 4.952522 3.486584 5.366932 5.913634 13 C 3.814685 2.768725 4.657274 5.388128 4.694551 14 H 4.087683 2.473529 5.570569 5.938325 4.779338 15 H 4.489147 3.512691 4.961003 5.931162 5.390740 16 H 4.850685 5.555859 2.454929 4.761890 5.920975 17 S 5.006904 4.890028 4.111956 5.725815 6.022762 18 O 6.390426 6.153671 5.156282 7.036841 7.425499 19 O 4.618771 3.798192 4.898385 5.944927 5.528970 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 C 2.802343 2.855874 0.000000 14 H 3.897966 3.946479 1.108824 0.000000 15 H 2.854530 2.471828 1.106798 1.803488 0.000000 16 H 1.103261 1.749698 3.901089 4.990493 3.925198 17 S 1.845259 2.467816 2.717759 3.582469 3.095721 18 O 2.647300 2.820667 3.651270 4.469387 3.675138 19 O 2.718600 3.008072 1.431656 1.993041 2.078875 16 17 18 19 16 H 0.000000 17 S 2.441718 0.000000 18 O 2.975510 1.458345 0.000000 19 O 3.694259 1.701706 2.581984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892389 0.7184110 0.5905016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703458517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758258227967E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182488 -0.000017368 0.000104945 2 6 0.000038908 -0.000157820 -0.000561237 3 6 0.000113027 -0.000204535 -0.000796737 4 6 0.000455456 0.000002553 -0.000189779 5 6 0.000665460 0.000135395 0.000771095 6 6 0.000539885 0.000195507 0.000854065 7 1 0.000004287 0.000000166 0.000014076 8 1 0.000046199 -0.000000736 -0.000029161 9 1 0.000062545 0.000034343 0.000126948 10 1 0.000040784 0.000025043 0.000136248 11 6 0.000086055 -0.000474323 -0.001039439 12 1 0.000034619 -0.000112295 -0.000089328 13 6 0.000009177 -0.000185191 -0.000498774 14 1 -0.000000720 -0.000015286 -0.000043399 15 1 0.000013098 -0.000016114 -0.000038513 16 1 0.000021429 -0.000015783 -0.000151805 17 16 -0.001888406 0.000246248 0.000113528 18 8 -0.000259352 0.000707168 0.001770520 19 8 -0.000164939 -0.000146972 -0.000453253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888406 RMS 0.000472406 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802996 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06872 # 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 2.131602 1.193616 -0.106077 2 6 0 0.873801 0.743376 0.305095 3 6 0 0.625116 -0.641056 0.421586 4 6 0 1.642737 -1.560308 0.134221 5 6 0 2.893240 -1.101244 -0.287187 6 6 0 3.137512 0.270705 -0.409022 7 1 0 2.325652 2.261054 -0.204593 8 1 0 1.458643 -2.628407 0.230962 9 1 0 3.680248 -1.816144 -0.525045 10 1 0 4.112069 0.621598 -0.744497 11 6 0 -0.748659 -1.072411 0.767438 12 1 0 -1.037329 -0.779752 1.795585 13 6 0 -0.274669 1.683536 0.546660 14 1 0 -0.056008 2.732412 0.260951 15 1 0 -0.624887 1.662014 1.596426 16 1 0 -0.896946 -2.165361 0.736189 17 16 0 -1.854832 -0.276678 -0.476493 18 8 0 -3.209109 -0.420311 0.045749 19 8 0 -1.360899 1.343407 -0.321380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397799 0.000000 3 C 2.431862 1.411406 0.000000 4 C 2.807282 2.434629 1.401126 0.000000 5 C 2.424722 2.798492 2.420438 1.397170 0.000000 6 C 1.398355 2.420283 2.798813 2.425299 1.398841 7 H 1.089396 2.161249 3.421427 3.896662 3.410868 8 H 3.895424 3.422931 2.163485 1.088156 2.158419 9 H 3.410645 3.887984 3.407458 2.156742 1.089514 10 H 2.158016 3.406296 3.887529 3.410346 2.159365 11 C 3.767467 2.478552 1.480857 2.521463 3.791635 12 H 4.189585 2.862499 2.161211 3.248407 4.459896 13 C 2.540910 1.503741 2.495793 3.790656 4.299529 14 H 2.699673 2.196078 3.445290 4.618359 4.867796 15 H 3.273552 2.181169 2.871739 4.202798 4.853947 16 H 4.600461 3.432512 2.176959 2.679261 4.067574 17 S 4.265047 3.016095 2.662604 3.775403 4.822856 18 O 5.581308 4.253420 3.858920 4.984759 6.149242 19 O 3.502336 2.397163 2.904195 4.202495 4.906648 6 7 8 9 10 6 C 0.000000 7 H 2.159259 0.000000 8 H 3.410723 4.984801 0.000000 9 H 2.159389 4.308267 2.483313 0.000000 10 H 1.088774 2.484069 4.307518 2.485400 0.000000 11 C 4.276721 4.637695 2.753382 4.673207 5.364912 12 H 4.836636 4.955487 3.477851 5.358634 5.910338 13 C 3.814761 2.767594 4.657992 5.388662 4.694493 14 H 4.087473 2.472086 5.570767 5.938582 4.779050 15 H 4.484775 3.508304 4.961179 5.927260 5.385270 16 H 4.850028 5.555479 2.453256 4.760605 5.920287 17 S 5.022717 4.898005 4.124348 5.745383 6.040086 18 O 6.400306 6.155157 5.167001 7.052474 7.437049 19 O 4.625373 3.800838 4.902062 5.952933 5.536553 11 12 13 14 15 11 C 0.000000 12 H 1.107278 0.000000 13 C 2.805111 2.865179 0.000000 14 H 3.900381 3.956437 1.108867 0.000000 15 H 2.860003 2.484349 1.106853 1.803572 0.000000 16 H 1.103406 1.749840 3.903479 4.992115 3.932279 17 S 1.845041 2.466522 2.717755 3.582487 3.093264 18 O 2.645730 2.812072 3.645273 4.464082 3.663179 19 O 2.719658 3.015633 1.431459 1.992784 2.078751 16 17 18 19 16 H 0.000000 17 S 2.440342 0.000000 18 O 2.977919 1.458572 0.000000 19 O 3.693935 1.700795 2.580962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982765 0.7161229 0.5884995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953434613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760690146232E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000174063 -0.000007411 0.000157658 2 6 0.000044098 -0.000136565 -0.000479382 3 6 0.000099944 -0.000177937 -0.000728045 4 6 0.000402282 0.000008322 -0.000199091 5 6 0.000580726 0.000128906 0.000682388 6 6 0.000484785 0.000184686 0.000805498 7 1 0.000005386 0.000000932 0.000021360 8 1 0.000040620 0.000000043 -0.000031228 9 1 0.000054210 0.000030725 0.000110753 10 1 0.000035343 0.000022831 0.000127349 11 6 0.000071884 -0.000436568 -0.000979019 12 1 0.000030903 -0.000106046 -0.000087296 13 6 -0.000001799 -0.000170434 -0.000471513 14 1 -0.000001157 -0.000013637 -0.000039586 15 1 0.000005229 -0.000015452 -0.000037609 16 1 0.000019950 -0.000010782 -0.000143748 17 16 -0.001787186 0.000229515 0.000115288 18 8 -0.000180240 0.000636976 0.001722951 19 8 -0.000079038 -0.000168104 -0.000546728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787186 RMS 0.000445323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453696 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33794 # 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 2.133947 1.193940 -0.103547 2 6 0 0.874014 0.741546 0.299005 3 6 0 0.626159 -0.643212 0.411866 4 6 0 1.647681 -1.560514 0.131486 5 6 0 2.901226 -1.099324 -0.278330 6 6 0 3.144122 0.273070 -0.398100 7 1 0 2.326763 2.261745 -0.200559 8 1 0 1.464529 -2.629004 0.225746 9 1 0 3.691690 -1.812825 -0.508751 10 1 0 4.120906 0.625776 -0.725043 11 6 0 -0.747441 -1.078220 0.754040 12 1 0 -1.033473 -0.795765 1.786020 13 6 0 -0.274804 1.681268 0.540213 14 1 0 -0.056156 2.730219 0.254646 15 1 0 -0.624569 1.659503 1.590165 16 1 0 -0.893948 -2.171239 0.713162 17 16 0 -1.863566 -0.275479 -0.476166 18 8 0 -3.211613 -0.413962 0.063928 19 8 0 -1.361274 1.341608 -0.327482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397905 0.000000 3 C 2.431914 1.411285 0.000000 4 C 2.806904 2.434359 1.401273 0.000000 5 C 2.424525 2.798519 2.420814 1.397147 0.000000 6 C 1.398290 2.420499 2.799242 2.425247 1.398859 7 H 1.089402 2.161261 3.421387 3.896288 3.410694 8 H 3.895054 3.422671 2.163533 1.088164 2.158266 9 H 3.410482 3.888005 3.407788 2.156742 1.089501 10 H 2.158025 3.406520 3.887949 3.410329 2.159431 11 C 3.768364 2.479460 1.480909 2.521268 3.791966 12 H 4.190697 2.865841 2.160080 3.242054 4.453712 13 C 2.540472 1.503676 2.496280 3.791063 4.299869 14 H 2.699076 2.195906 3.445331 4.618291 4.867810 15 H 3.270294 2.180709 2.873187 4.202306 4.851148 16 H 4.599955 3.432424 2.176320 2.677912 4.066375 17 S 4.275295 3.021519 2.668812 3.788062 4.839536 18 O 5.584658 4.252389 3.860325 4.993184 6.160655 19 O 3.505499 2.397723 2.904485 4.205564 4.912176 6 7 8 9 10 6 C 0.000000 7 H 2.159149 0.000000 8 H 3.410607 4.984436 0.000000 9 H 2.159405 4.308147 2.483119 0.000000 10 H 1.088761 2.484033 4.307427 2.485515 0.000000 11 C 4.277578 4.638681 2.752606 4.673347 5.365826 12 H 4.833744 4.958432 3.469184 5.350473 5.907101 13 C 3.814775 2.766559 4.658606 5.389071 4.694379 14 H 4.087229 2.470827 5.570869 5.938719 4.778735 15 H 4.480896 3.504247 4.961579 5.923902 5.380364 16 H 4.849284 5.555107 2.451436 4.759161 5.919500 17 S 5.038247 4.906355 4.136179 5.764145 6.057070 18 O 6.409434 6.156539 5.176765 7.066850 7.447775 19 O 4.630913 3.803207 4.904791 5.959510 5.542992 11 12 13 14 15 11 C 0.000000 12 H 1.107510 0.000000 13 C 2.807826 2.874596 0.000000 14 H 3.902753 3.966461 1.108897 0.000000 15 H 2.865193 2.496778 1.106891 1.803645 0.000000 16 H 1.103551 1.749977 3.905773 4.993638 3.939071 17 S 1.844867 2.465205 2.717729 3.582602 3.090144 18 O 2.643792 2.802796 3.638913 4.458605 3.649856 19 O 2.720670 3.023690 1.431321 1.992598 2.078740 16 17 18 19 16 H 0.000000 17 S 2.438968 0.000000 18 O 2.980117 1.458804 0.000000 19 O 3.693430 1.699816 2.580500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069687 0.7139636 0.5866219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272147816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762973647953E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000162458 0.000001315 0.000201506 2 6 0.000045481 -0.000119024 -0.000409345 3 6 0.000087611 -0.000155712 -0.000666567 4 6 0.000355764 0.000012571 -0.000209876 5 6 0.000506993 0.000124057 0.000601928 6 6 0.000435185 0.000175596 0.000762246 7 1 0.000005769 0.000001450 0.000027468 8 1 0.000035877 0.000000765 -0.000033425 9 1 0.000047235 0.000027555 0.000096239 10 1 0.000030381 0.000020915 0.000119709 11 6 0.000060352 -0.000404564 -0.000917473 12 1 0.000027897 -0.000099992 -0.000084583 13 6 -0.000013663 -0.000157786 -0.000448375 14 1 -0.000001792 -0.000012386 -0.000036629 15 1 -0.000001291 -0.000014578 -0.000037132 16 1 0.000018717 -0.000006851 -0.000135342 17 16 -0.001681446 0.000200320 0.000122402 18 8 -0.000108837 0.000595504 0.001665449 19 8 -0.000012692 -0.000189155 -0.000618201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681446 RMS 0.000420537 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133856 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.60718 # 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 2.136300 1.194365 -0.100289 2 6 0 0.874244 0.739841 0.293501 3 6 0 0.627127 -0.645240 0.402402 4 6 0 1.652286 -1.560647 0.128419 5 6 0 2.908678 -1.097369 -0.270053 6 6 0 3.150413 0.275488 -0.387108 7 1 0 2.328047 2.262545 -0.195320 8 1 0 1.469958 -2.629531 0.219845 9 1 0 3.702293 -1.809501 -0.493716 10 1 0 4.129330 0.629980 -0.705590 11 6 0 -0.746295 -1.083943 0.740730 12 1 0 -1.029851 -0.811768 1.776396 13 6 0 -0.275132 1.679038 0.533694 14 1 0 -0.056453 2.728079 0.248402 15 1 0 -0.625279 1.656999 1.583536 16 1 0 -0.890988 -2.176941 0.690157 17 16 0 -1.872224 -0.274393 -0.475792 18 8 0 -3.213592 -0.407581 0.082588 19 8 0 -1.361005 1.339492 -0.334644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398016 0.000000 3 C 2.431964 1.411161 0.000000 4 C 2.806540 2.434100 1.401423 0.000000 5 C 2.424341 2.798545 2.421175 1.397114 0.000000 6 C 1.398222 2.420702 2.799650 2.425190 1.398883 7 H 1.089406 2.161277 3.421347 3.895928 3.410533 8 H 3.894699 3.422421 2.163585 1.088171 2.158110 9 H 3.410327 3.888022 3.408105 2.156736 1.089488 10 H 2.158028 3.406734 3.888349 3.410302 2.159494 11 C 3.769265 2.480393 1.480951 2.520984 3.792188 12 H 4.191782 2.869154 2.158974 3.235816 4.447644 13 C 2.540049 1.503612 2.496714 3.791404 4.300127 14 H 2.698524 2.195751 3.445327 4.618154 4.867735 15 H 3.267356 2.180353 2.874700 4.202131 4.848833 16 H 4.599455 3.432346 2.175680 2.676492 4.065088 17 S 4.285618 3.027139 2.674978 3.800222 4.855578 18 O 5.587578 4.251055 3.861332 5.000843 6.171090 19 O 3.508152 2.398018 2.904319 4.207749 4.916569 6 7 8 9 10 6 C 0.000000 7 H 2.159042 0.000000 8 H 3.410493 4.984083 0.000000 9 H 2.159425 4.308033 2.482930 0.000000 10 H 1.088748 2.484002 4.307331 2.485622 0.000000 11 C 4.278365 4.639693 2.751716 4.673354 5.366665 12 H 4.830889 4.961305 3.460658 5.342478 5.903900 13 C 3.814733 2.765589 4.659142 5.389377 4.694213 14 H 4.086938 2.469706 5.570882 5.938732 4.778378 15 H 4.477483 3.500449 4.962258 5.921104 5.375981 16 H 4.848487 5.554754 2.449509 4.757604 5.918657 17 S 5.053426 4.914977 4.147380 5.782051 6.073660 18 O 6.417769 6.157643 5.185705 7.080041 7.457631 19 O 4.635489 3.805331 4.906623 5.964768 5.548404 11 12 13 14 15 11 C 0.000000 12 H 1.107740 0.000000 13 C 2.810503 2.884098 0.000000 14 H 3.905097 3.976530 1.108918 0.000000 15 H 2.870145 2.509120 1.106913 1.803707 0.000000 16 H 1.103693 1.750114 3.907984 4.995080 3.945608 17 S 1.844725 2.463882 2.717657 3.582781 3.086418 18 O 2.641622 2.793041 3.632083 4.452795 3.635203 19 O 2.721642 3.032173 1.431232 1.992480 2.078826 16 17 18 19 16 H 0.000000 17 S 2.437612 0.000000 18 O 2.982326 1.459039 0.000000 19 O 3.692754 1.698791 2.580392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153219 0.7119367 0.5848732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662358543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765124487135E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149158 0.000008680 0.000237010 2 6 0.000044454 -0.000104542 -0.000349422 3 6 0.000076330 -0.000137013 -0.000611441 4 6 0.000315513 0.000015759 -0.000220067 5 6 0.000443171 0.000120303 0.000529828 6 6 0.000390616 0.000167531 0.000722736 7 1 0.000005652 0.000001721 0.000032466 8 1 0.000031889 0.000001477 -0.000035443 9 1 0.000041382 0.000024819 0.000083383 10 1 0.000025883 0.000019209 0.000112936 11 6 0.000050771 -0.000376950 -0.000857145 12 1 0.000025433 -0.000094205 -0.000081481 13 6 -0.000025243 -0.000146967 -0.000428075 14 1 -0.000002505 -0.000011433 -0.000034287 15 1 -0.000006591 -0.000013610 -0.000036939 16 1 0.000017645 -0.000003745 -0.000126982 17 16 -0.001576518 0.000166159 0.000132431 18 8 -0.000045520 0.000571780 0.001601002 19 8 0.000038478 -0.000208971 -0.000670510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601002 RMS 0.000397781 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012827174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.87642 # 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 2.138622 1.194885 -0.096357 2 6 0 0.874464 0.738243 0.288539 3 6 0 0.628020 -0.647161 0.393191 4 6 0 1.656571 -1.560713 0.125019 5 6 0 2.915626 -1.095375 -0.262352 6 6 0 3.156387 0.277963 -0.376059 7 1 0 2.329433 2.263449 -0.188961 8 1 0 1.474971 -2.629996 0.213265 9 1 0 3.712119 -1.806164 -0.479910 10 1 0 4.137346 0.634217 -0.686135 11 6 0 -0.745213 -1.089596 0.727570 12 1 0 -1.026422 -0.827726 1.766773 13 6 0 -0.275659 1.676841 0.527099 14 1 0 -0.056911 2.725977 0.242166 15 1 0 -0.626932 1.654536 1.576568 16 1 0 -0.888053 -2.182484 0.667287 17 16 0 -1.880759 -0.273455 -0.475354 18 8 0 -3.215050 -0.401043 0.101600 19 8 0 -1.360183 1.337052 -0.342748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398128 0.000000 3 C 2.432017 1.411038 0.000000 4 C 2.806190 2.433851 1.401575 0.000000 5 C 2.424165 2.798566 2.421523 1.397074 0.000000 6 C 1.398150 2.420892 2.800043 2.425130 1.398911 7 H 1.089410 2.161295 3.421309 3.895580 3.410382 8 H 3.894356 3.422179 2.163640 1.088178 2.157953 9 H 3.410177 3.888034 3.408411 2.156725 1.089475 10 H 2.158028 3.406935 3.888733 3.410269 2.159556 11 C 3.770174 2.481350 1.480988 2.520632 3.792324 12 H 4.192816 2.872421 2.157895 3.229718 4.441703 13 C 2.539632 1.503549 2.497108 3.791693 4.300315 14 H 2.698000 2.195609 3.445286 4.617950 4.867570 15 H 3.264697 2.180092 2.876299 4.202287 4.846994 16 H 4.598971 3.432282 2.175046 2.675027 4.063743 17 S 4.295938 3.032873 2.681045 3.811849 4.870958 18 O 5.589989 4.249358 3.861967 5.007802 6.180594 19 O 3.510350 2.398071 2.903731 4.209116 4.919929 6 7 8 9 10 6 C 0.000000 7 H 2.158938 0.000000 8 H 3.410379 4.983743 0.000000 9 H 2.159447 4.307926 2.482745 0.000000 10 H 1.088736 2.483974 4.307232 2.485721 0.000000 11 C 4.279100 4.640731 2.750738 4.673253 5.367446 12 H 4.828060 4.964073 3.452323 5.334670 5.900724 13 C 3.814642 2.764662 4.659618 5.389598 4.693998 14 H 4.086595 2.468692 5.570812 5.938627 4.777970 15 H 4.474506 3.496850 4.963246 5.918861 5.372078 16 H 4.847666 5.554430 2.447507 4.755972 5.917786 17 S 5.068211 4.923781 4.157934 5.799096 6.089819 18 O 6.425295 6.158347 5.193939 7.092122 7.466594 19 O 4.639201 3.807247 4.907619 5.968825 5.552902 11 12 13 14 15 11 C 0.000000 12 H 1.107970 0.000000 13 C 2.813155 2.893664 0.000000 14 H 3.907425 3.986625 1.108929 0.000000 15 H 2.874900 2.521387 1.106921 1.803757 0.000000 16 H 1.103830 1.750253 3.910124 4.996450 3.951923 17 S 1.844608 2.462568 2.717520 3.582994 3.082145 18 O 2.639326 2.782975 3.624730 4.446555 3.619294 19 O 2.722570 3.041009 1.431183 1.992425 2.078996 16 17 18 19 16 H 0.000000 17 S 2.436285 0.000000 18 O 2.984702 1.459276 0.000000 19 O 3.691911 1.697738 2.580494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233424 0.7100410 0.5832532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123680104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767155633037E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 0.000135067 0.000014594 0.000264757 2 6 0.000041869 -0.000092515 -0.000298355 3 6 0.000066186 -0.000121235 -0.000562023 4 6 0.000280842 0.000018164 -0.000228387 5 6 0.000388126 0.000117207 0.000465974 6 6 0.000350576 0.000159917 0.000685975 7 1 0.000005193 0.000001764 0.000036411 8 1 0.000028554 0.000002192 -0.000037088 9 1 0.000036445 0.000022484 0.000072125 10 1 0.000021820 0.000017643 0.000106782 11 6 0.000042709 -0.000352785 -0.000799501 12 1 0.000023384 -0.000088754 -0.000078219 13 6 -0.000035831 -0.000137593 -0.000409806 14 1 -0.000003215 -0.000010703 -0.000032405 15 1 -0.000010789 -0.000012600 -0.000036910 16 1 0.000016678 -0.000001253 -0.000118927 17 16 -0.001474974 0.000131873 0.000143398 18 8 0.000010066 0.000558129 0.001532151 19 8 0.000077294 -0.000226526 -0.000705952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532151 RMS 0.000376763 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013528765 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14568 # 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 2.140881 1.195488 -0.091812 2 6 0 0.874654 0.736734 0.284072 3 6 0 0.628837 -0.648990 0.384228 4 6 0 1.660564 -1.560720 0.121301 5 6 0 2.922107 -1.093342 -0.255200 6 6 0 3.162047 0.280490 -0.364969 7 1 0 2.330863 2.264445 -0.181583 8 1 0 1.479619 -2.630405 0.206043 9 1 0 3.721237 -1.802812 -0.467271 10 1 0 4.144962 0.638490 -0.666686 11 6 0 -0.744187 -1.095191 0.714598 12 1 0 -1.023154 -0.843620 1.757186 13 6 0 -0.276381 1.674673 0.520428 14 1 0 -0.057534 2.723900 0.235894 15 1 0 -0.629435 1.652146 1.569291 16 1 0 -0.885140 -2.187880 0.644619 17 16 0 -1.889142 -0.272678 -0.474842 18 8 0 -3.215996 -0.394270 0.120857 19 8 0 -1.358893 1.334293 -0.351668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398240 0.000000 3 C 2.432075 1.410918 0.000000 4 C 2.805852 2.433608 1.401729 0.000000 5 C 2.423996 2.798582 2.421860 1.397028 0.000000 6 C 1.398077 2.421070 2.800425 2.425070 1.398941 7 H 1.089413 2.161314 3.421277 3.895244 3.410238 8 H 3.894026 3.421943 2.163697 1.088185 2.157794 9 H 3.410030 3.888039 3.408708 2.156710 1.089463 10 H 2.158025 3.407126 3.889108 3.410232 2.159615 11 C 3.771091 2.482328 1.481025 2.520228 3.792391 12 H 4.193790 2.875632 2.156843 3.223771 4.435893 13 C 2.539214 1.503487 2.497474 3.791942 4.300445 14 H 2.697491 2.195478 3.445214 4.617680 4.867317 15 H 3.262276 2.179919 2.877994 4.202770 4.845609 16 H 4.598512 3.432235 2.174422 2.673537 4.062366 17 S 4.306194 3.038657 2.686975 3.822938 4.885678 18 O 5.591841 4.247261 3.862251 5.014124 6.189219 19 O 3.512151 2.397910 2.902761 4.209741 4.922365 6 7 8 9 10 6 C 0.000000 7 H 2.158836 0.000000 8 H 3.410267 4.983414 0.000000 9 H 2.159469 4.307823 2.482561 0.000000 10 H 1.088724 2.483950 4.307131 2.485813 0.000000 11 C 4.279793 4.641792 2.749695 4.673067 5.368182 12 H 4.825254 4.966722 3.444201 5.327054 5.897562 13 C 3.814506 2.763760 4.660050 5.389749 4.693739 14 H 4.086195 2.467757 5.570665 5.938407 4.777506 15 H 4.471927 3.493398 4.964554 5.917150 5.368608 16 H 4.846838 5.554140 2.445458 4.754291 5.916909 17 S 5.082576 4.932691 4.167857 5.815300 6.105526 18 O 6.432010 6.158561 5.201573 7.103174 7.474658 19 O 4.642152 3.808991 4.907853 5.971810 5.556600 11 12 13 14 15 11 C 0.000000 12 H 1.108197 0.000000 13 C 2.815793 2.903281 0.000000 14 H 3.909746 3.996743 1.108933 0.000000 15 H 2.879502 2.533608 1.106918 1.803794 0.000000 16 H 1.103962 1.750397 3.912202 4.997757 3.958055 17 S 1.844510 2.461272 2.717304 3.583214 3.077384 18 O 2.636979 2.772732 3.616838 4.439831 3.602232 19 O 2.723450 3.050129 1.431168 1.992429 2.079236 16 17 18 19 16 H 0.000000 17 S 2.434997 0.000000 18 O 2.987349 1.459514 0.000000 19 O 3.690898 1.696671 2.580705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310362 0.7082721 0.5817588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653592613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769077571899E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120786 0.000019038 0.000285323 2 6 0.000038293 -0.000082491 -0.000255156 3 6 0.000057170 -0.000107883 -0.000517673 4 6 0.000251053 0.000019967 -0.000234175 5 6 0.000340732 0.000114398 0.000410068 6 6 0.000314569 0.000152407 0.000651332 7 1 0.000004504 0.000001608 0.000039365 8 1 0.000025766 0.000002905 -0.000038264 9 1 0.000032248 0.000020503 0.000062377 10 1 0.000018152 0.000016173 0.000101090 11 6 0.000035820 -0.000331380 -0.000745411 12 1 0.000021659 -0.000083668 -0.000074976 13 6 -0.000045028 -0.000129294 -0.000393035 14 1 -0.000003866 -0.000010134 -0.000030884 15 1 -0.000013994 -0.000011570 -0.000036941 16 1 0.000015784 0.000000803 -0.000111326 17 16 -0.001378347 0.000100280 0.000154258 18 8 0.000058970 0.000549420 0.001460533 19 8 0.000105729 -0.000241082 -0.000726505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460533 RMS 0.000357189 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014252342 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41494 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.143052 1.196163 -0.086722 2 6 0 0.874797 0.735301 0.280047 3 6 0 0.629581 -0.650743 0.375499 4 6 0 1.664294 -1.560673 0.117295 5 6 0 2.928163 -1.091274 -0.248559 6 6 0 3.167404 0.283062 -0.353851 7 1 0 2.332289 2.265517 -0.173296 8 1 0 1.483950 -2.630760 0.198235 9 1 0 3.729717 -1.799444 -0.455708 10 1 0 4.152190 0.642793 -0.647252 11 6 0 -0.743213 -1.100743 0.701826 12 1 0 -1.020021 -0.859450 1.747653 13 6 0 -0.277287 1.672532 0.513680 14 1 0 -0.058317 2.721839 0.229547 15 1 0 -0.632681 1.649855 1.561735 16 1 0 -0.882244 -2.193142 0.622176 17 16 0 -1.897355 -0.272064 -0.474251 18 8 0 -3.216439 -0.387223 0.140270 19 8 0 -1.357216 1.331230 -0.361278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398350 0.000000 3 C 2.432140 1.410801 0.000000 4 C 2.805526 2.433370 1.401882 0.000000 5 C 2.423831 2.798591 2.422188 1.396978 0.000000 6 C 1.398001 2.421238 2.800801 2.425011 1.398972 7 H 1.089415 2.161334 3.421252 3.894919 3.410099 8 H 3.893707 3.421714 2.163755 1.088191 2.157635 9 H 3.409885 3.888038 3.408998 2.156691 1.089452 10 H 2.158019 3.407308 3.889477 3.410194 2.159673 11 C 3.772017 2.483327 1.481065 2.519783 3.792403 12 H 4.194700 2.878790 2.155818 3.217970 4.430210 13 C 2.538789 1.503424 2.497821 3.792159 4.300528 14 H 2.696988 2.195356 3.445115 4.617348 4.866979 15 H 3.260053 2.179822 2.879794 4.203570 4.844643 16 H 4.598080 3.432204 2.173812 2.672036 4.060972 17 S 4.316336 3.044434 2.692746 3.833509 4.899762 18 O 5.593101 4.244740 3.862207 5.019868 6.197016 19 O 3.513617 2.397565 2.901452 4.209711 4.923993 6 7 8 9 10 6 C 0.000000 7 H 2.158736 0.000000 8 H 3.410157 4.983095 0.000000 9 H 2.159492 4.307722 2.482377 0.000000 10 H 1.088712 2.483930 4.307029 2.485899 0.000000 11 C 4.280455 4.642872 2.748602 4.672812 5.368883 12 H 4.822466 4.969250 3.436293 5.319624 5.894410 13 C 3.814332 2.762871 4.660449 5.389844 4.693441 14 H 4.085739 2.466883 5.570448 5.938079 4.776985 15 H 4.469703 3.490046 4.966179 5.915933 5.365519 16 H 4.846015 5.553885 2.443381 4.752580 5.916037 17 S 5.096513 4.941638 4.177190 5.830710 6.120775 18 O 6.437926 6.158225 5.208693 7.113273 7.481833 19 O 4.644448 3.810601 4.907408 5.973854 5.559612 11 12 13 14 15 11 C 0.000000 12 H 1.108423 0.000000 13 C 2.818428 2.912950 0.000000 14 H 3.912066 4.006888 1.108930 0.000000 15 H 2.883999 2.545822 1.106905 1.803821 0.000000 16 H 1.104087 1.750548 3.914227 4.999005 3.964048 17 S 1.844426 2.459999 2.716998 3.583413 3.072200 18 O 2.634635 2.762414 3.608413 4.432604 3.584139 19 O 2.724276 3.059472 1.431183 1.992488 2.079531 16 17 18 19 16 H 0.000000 17 S 2.433751 0.000000 18 O 2.990325 1.459754 0.000000 19 O 3.689712 1.695602 2.580958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384093 0.7066238 0.5803845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248202281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770898499948E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-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 0.000106732 0.000022056 0.000299263 2 6 0.000034133 -0.000074152 -0.000218945 3 6 0.000049224 -0.000096514 -0.000477816 4 6 0.000225519 0.000021309 -0.000237167 5 6 0.000299898 0.000111551 0.000361632 6 6 0.000282122 0.000144851 0.000618384 7 1 0.000003672 0.000001286 0.000041412 8 1 0.000023432 0.000003599 -0.000038939 9 1 0.000028644 0.000018829 0.000054032 10 1 0.000014844 0.000014773 0.000095759 11 6 0.000029847 -0.000312196 -0.000695218 12 1 0.000020190 -0.000078948 -0.000071876 13 6 -0.000052622 -0.000121748 -0.000377385 14 1 -0.000004423 -0.000009669 -0.000029645 15 1 -0.000016309 -0.000010526 -0.000036927 16 1 0.000014943 0.000002572 -0.000104245 17 16 -0.001286893 0.000072799 0.000164252 18 8 0.000101743 0.000542270 0.001387390 19 8 0.000125303 -0.000252140 -0.000733963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387390 RMS 0.000338734 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015005467 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68421 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145119 1.196893 -0.081159 2 6 0 0.874883 0.733927 0.276406 3 6 0 0.630254 -0.652432 0.366984 4 6 0 1.667792 -1.560578 0.113032 5 6 0 2.933835 -1.089175 -0.242377 6 6 0 3.172471 0.285670 -0.342715 7 1 0 2.333672 2.266648 -0.164214 8 1 0 1.488013 -2.631066 0.189911 9 1 0 3.737634 -1.796061 -0.445110 10 1 0 4.159046 0.647117 -0.627837 11 6 0 -0.742286 -1.106262 0.689248 12 1 0 -1.016999 -0.875227 1.738177 13 6 0 -0.278363 1.670419 0.506852 14 1 0 -0.059249 2.719787 0.223087 15 1 0 -0.636562 1.647688 1.553930 16 1 0 -0.879365 -2.198282 0.599950 17 16 0 -1.905391 -0.271599 -0.473578 18 8 0 -3.216392 -0.379888 0.159770 19 8 0 -1.355233 1.327888 -0.371454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398460 0.000000 3 C 2.432211 1.410688 0.000000 4 C 2.805209 2.433136 1.402036 0.000000 5 C 2.423669 2.798593 2.422509 1.396926 0.000000 6 C 1.397924 2.421396 2.801174 2.424953 1.399004 7 H 1.089416 2.161353 3.421233 3.894602 3.409964 8 H 3.893396 3.421489 2.163815 1.088198 2.157476 9 H 3.409742 3.888029 3.409281 2.156670 1.089441 10 H 2.158012 3.407480 3.889842 3.410154 2.159729 11 C 3.772951 2.484345 1.481109 2.519306 3.792372 12 H 4.195552 2.881903 2.154820 3.212305 4.424642 13 C 2.538355 1.503362 2.498156 3.792354 4.300572 14 H 2.696481 2.195241 3.444994 4.616958 4.866559 15 H 3.257987 2.179792 2.881704 4.204665 4.844056 16 H 4.597676 3.432188 2.173217 2.670536 4.059573 17 S 4.326325 3.050161 2.698346 3.843593 4.913247 18 O 5.593754 4.241782 3.861852 5.025083 6.204039 19 O 3.514810 2.397067 2.899848 4.209114 4.924932 6 7 8 9 10 6 C 0.000000 7 H 2.158639 0.000000 8 H 3.410049 4.982785 0.000000 9 H 2.159514 4.307623 2.482193 0.000000 10 H 1.088701 2.483912 4.306926 2.485980 0.000000 11 C 4.281092 4.643968 2.747472 4.672503 5.369554 12 H 4.819694 4.971667 3.428583 5.312365 5.891264 13 C 3.814124 2.761982 4.660826 5.389893 4.693108 14 H 4.085226 2.466051 5.570165 5.937651 4.776405 15 H 4.467784 3.486750 4.968109 5.915164 5.362752 16 H 4.845205 5.553661 2.441293 4.750854 5.915179 17 S 5.110025 4.950562 4.185987 5.845385 6.135571 18 O 6.443060 6.157299 5.215375 7.122493 7.488134 19 O 4.646197 3.812118 4.906372 5.975097 5.562055 11 12 13 14 15 11 C 0.000000 12 H 1.108646 0.000000 13 C 2.821072 2.922680 0.000000 14 H 3.914396 4.017077 1.108921 0.000000 15 H 2.888441 2.558082 1.106885 1.803837 0.000000 16 H 1.104206 1.750707 3.916212 5.000201 3.969952 17 S 1.844353 2.458753 2.716597 3.583570 3.066656 18 O 2.632330 2.752100 3.599478 4.424878 3.565146 19 O 2.725046 3.068983 1.431223 1.992596 2.079871 16 17 18 19 16 H 0.000000 17 S 2.432549 0.000000 18 O 2.993661 1.459993 0.000000 19 O 3.688353 1.694539 2.581203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454685 0.7050887 0.5791231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902663680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772624545270E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093113 0.000023758 0.000307232 2 6 0.000029736 -0.000067135 -0.000188924 3 6 0.000042270 -0.000086842 -0.000441929 4 6 0.000203582 0.000022285 -0.000237330 5 6 0.000264684 0.000108524 0.000320054 6 6 0.000252852 0.000137108 0.000586780 7 1 0.000002759 0.000000837 0.000042623 8 1 0.000021474 0.000004257 -0.000039112 9 1 0.000025519 0.000017405 0.000046963 10 1 0.000011844 0.000013421 0.000090713 11 6 0.000024620 -0.000294796 -0.000648895 12 1 0.000018933 -0.000074583 -0.000069006 13 6 -0.000058507 -0.000114704 -0.000362523 14 1 -0.000004861 -0.000009269 -0.000028626 15 1 -0.000017839 -0.000009473 -0.000036790 16 1 0.000014145 0.000004176 -0.000097688 17 16 -0.001200684 0.000049965 0.000173104 18 8 0.000139095 0.000534563 0.001313388 19 8 0.000137264 -0.000259498 -0.000730035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313388 RMS 0.000321114 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015815492 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95350 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147066 1.197664 -0.075192 2 6 0 0.874900 0.732600 0.273089 3 6 0 0.630860 -0.654070 0.358659 4 6 0 1.671087 -1.560440 0.108551 5 6 0 2.939168 -1.087049 -0.236596 6 6 0 3.177264 0.288303 -0.331567 7 1 0 2.334980 2.267821 -0.154453 8 1 0 1.491853 -2.631325 0.181143 9 1 0 3.745060 -1.792664 -0.435354 10 1 0 4.165549 0.651452 -0.608441 11 6 0 -0.741402 -1.111762 0.676846 12 1 0 -1.014069 -0.890977 1.728746 13 6 0 -0.279590 1.668334 0.499941 14 1 0 -0.060315 2.717736 0.216479 15 1 0 -0.640968 1.645667 1.545901 16 1 0 -0.876502 -2.203311 0.577908 17 16 0 -1.913248 -0.271269 -0.472825 18 8 0 -3.215865 -0.372270 0.179303 19 8 0 -1.353018 1.324292 -0.382080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398567 0.000000 3 C 2.432289 1.410579 0.000000 4 C 2.804899 2.432904 1.402188 0.000000 5 C 2.423508 2.798589 2.422825 1.396873 0.000000 6 C 1.397846 2.421546 2.801544 2.424897 1.399037 7 H 1.089417 2.161372 3.421222 3.894292 3.409831 8 H 3.893092 3.421268 2.163875 1.088204 2.157316 9 H 3.409599 3.888016 3.409559 2.156646 1.089431 10 H 2.158003 3.407646 3.890205 3.410115 2.159784 11 C 3.773892 2.485382 1.481158 2.518805 3.792306 12 H 4.196354 2.884986 2.153847 3.206755 4.419173 13 C 2.537907 1.503299 2.498489 3.792534 4.300585 14 H 2.695964 2.195130 3.444854 4.616513 4.866063 15 H 3.256038 2.179816 2.883728 4.206031 4.843801 16 H 4.597297 3.432186 2.172638 2.669042 4.058176 17 S 4.336131 3.055800 2.703773 3.853235 4.926179 18 O 5.593791 4.238384 3.861202 5.029817 6.210339 19 O 3.515794 2.396449 2.897997 4.208041 4.925301 6 7 8 9 10 6 C 0.000000 7 H 2.158542 0.000000 8 H 3.409942 4.982481 0.000000 9 H 2.159535 4.307525 2.482007 0.000000 10 H 1.088689 2.483896 4.306822 2.486056 0.000000 11 C 4.281708 4.645080 2.746311 4.672147 5.370201 12 H 4.816935 4.973990 3.421042 5.305250 5.888121 13 C 3.813887 2.761086 4.661192 5.389907 4.692742 14 H 4.084656 2.465249 5.569823 5.937127 4.775767 15 H 4.466119 3.483467 4.970327 5.914790 5.360248 16 H 4.844409 5.553467 2.439205 4.749122 5.914336 17 S 5.123123 4.959413 4.194312 5.859394 6.149925 18 O 6.447437 6.155758 5.221681 7.130905 7.493586 19 O 4.647502 3.813580 4.904836 5.975672 5.564039 11 12 13 14 15 11 C 0.000000 12 H 1.108867 0.000000 13 C 2.823739 2.932489 0.000000 14 H 3.916742 4.027332 1.108908 0.000000 15 H 2.892881 2.570447 1.106860 1.803843 0.000000 16 H 1.104319 1.750878 3.918165 5.001349 3.975817 17 S 1.844287 2.457534 2.716095 3.583664 3.060817 18 O 2.630089 2.741849 3.590068 4.416675 3.545386 19 O 2.725758 3.078618 1.431284 1.992746 2.080242 16 17 18 19 16 H 0.000000 17 S 2.431392 0.000000 18 O 2.997369 1.460234 0.000000 19 O 3.686818 1.693490 2.581409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522209 0.7036588 0.5779665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611595506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774260060925E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080108 0.000024283 0.000309855 2 6 0.000025349 -0.000061196 -0.000164316 3 6 0.000036204 -0.000078547 -0.000409482 4 6 0.000184722 0.000022960 -0.000234811 5 6 0.000234198 0.000105166 0.000284649 6 6 0.000226388 0.000129181 0.000556241 7 1 0.000001810 0.000000300 0.000043084 8 1 0.000019824 0.000004864 -0.000038814 9 1 0.000022779 0.000016178 0.000041030 10 1 0.000009109 0.000012102 0.000085896 11 6 0.000020001 -0.000278799 -0.000606191 12 1 0.000017854 -0.000070540 -0.000066418 13 6 -0.000062678 -0.000107981 -0.000348157 14 1 -0.000005169 -0.000008907 -0.000027766 15 1 -0.000018687 -0.000008415 -0.000036466 16 1 0.000013381 0.000005711 -0.000091621 17 16 -0.001119470 0.000031771 0.000180730 18 8 0.000171538 0.000525006 0.001238932 19 8 0.000142739 -0.000263138 -0.000716376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238932 RMS 0.000304081 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016708261 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22278 # 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 2.148886 1.198463 -0.068886 2 6 0 0.874844 0.731308 0.270037 3 6 0 0.631405 -0.655668 0.350496 4 6 0 1.674210 -1.560266 0.103887 5 6 0 2.944202 -1.084903 -0.231153 6 6 0 3.181801 0.290951 -0.320407 7 1 0 2.336187 2.269018 -0.144122 8 1 0 1.495514 -2.631540 0.172007 9 1 0 3.752062 -1.789257 -0.426313 10 1 0 4.171721 0.655787 -0.589057 11 6 0 -0.740557 -1.117255 0.664591 12 1 0 -1.011212 -0.906732 1.719341 13 6 0 -0.280951 1.666280 0.492943 14 1 0 -0.061497 2.715683 0.209690 15 1 0 -0.645791 1.643811 1.537674 16 1 0 -0.873652 -2.208240 0.555999 17 16 0 -1.920932 -0.271053 -0.471992 18 8 0 -3.214871 -0.364382 0.198829 19 8 0 -1.350640 1.320476 -0.393047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398673 0.000000 3 C 2.432372 1.410474 0.000000 4 C 2.804594 2.432674 1.402340 0.000000 5 C 2.423348 2.798581 2.423137 1.396818 0.000000 6 C 1.397767 2.421691 2.801913 2.424842 1.399068 7 H 1.089418 2.161390 3.421216 3.893988 3.409698 8 H 3.892794 3.421050 2.163935 1.088210 2.157156 9 H 3.409456 3.887998 3.409833 2.156621 1.089422 10 H 2.157993 3.407806 3.890567 3.410076 2.159838 11 C 3.774840 2.486439 1.481214 2.518283 3.792209 12 H 4.197120 2.888055 2.152895 3.201295 4.413782 13 C 2.537442 1.503237 2.498825 3.792706 4.300573 14 H 2.695433 2.195022 3.444698 4.616017 4.865493 15 H 3.254165 2.179885 2.885866 4.207643 4.843829 16 H 4.596939 3.432194 2.172075 2.667561 4.056786 17 S 4.345732 3.061322 2.709029 3.862480 4.938611 18 O 5.593215 4.234546 3.860270 5.034111 6.215965 19 O 3.516626 2.395742 2.895946 4.206583 4.925213 6 7 8 9 10 6 C 0.000000 7 H 2.158446 0.000000 8 H 3.409837 4.982183 0.000000 9 H 2.159555 4.307427 2.481821 0.000000 10 H 1.088678 2.483881 4.306718 2.486129 0.000000 11 C 4.282307 4.646205 2.745125 4.671753 5.370827 12 H 4.814184 4.976240 3.413632 5.298250 5.884977 13 C 3.813622 2.760173 4.661554 5.389894 4.692345 14 H 4.084031 2.464464 5.569426 5.936515 4.775071 15 H 4.464656 3.480160 4.972812 5.914753 5.357947 16 H 4.843629 5.553295 2.437126 4.747391 5.913510 17 S 5.135825 4.968151 4.202230 5.872809 6.163858 18 O 6.451084 6.153590 5.227663 7.138573 7.498216 19 O 4.648464 3.815022 4.902888 5.975710 5.565672 11 12 13 14 15 11 C 0.000000 12 H 1.109086 0.000000 13 C 2.826441 2.942401 0.000000 14 H 3.919116 4.037684 1.108891 0.000000 15 H 2.897368 2.582984 1.106832 1.803843 0.000000 16 H 1.104425 1.751060 3.920099 5.002454 3.981697 17 S 1.844225 2.456342 2.715492 3.583682 3.054742 18 O 2.627924 2.731706 3.580221 4.408025 3.524985 19 O 2.726414 3.088340 1.431361 1.992934 2.080635 16 17 18 19 16 H 0.000000 17 S 2.430279 0.000000 18 O 3.001448 1.460476 0.000000 19 O 3.685111 1.692462 2.581554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586741 0.7023257 0.5769062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369390557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807961650E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067812 0.000023798 0.000307774 2 6 0.000021173 -0.000056102 -0.000144361 3 6 0.000030929 -0.000071379 -0.000379974 4 6 0.000168448 0.000023384 -0.000229831 5 6 0.000207667 0.000101413 0.000254676 6 6 0.000202400 0.000121073 0.000526512 7 1 0.000000859 -0.000000290 0.000042878 8 1 0.000018425 0.000005411 -0.000038085 9 1 0.000020350 0.000015098 0.000036092 10 1 0.000006595 0.000010809 0.000081258 11 6 0.000015874 -0.000263882 -0.000566726 12 1 0.000016928 -0.000066773 -0.000064138 13 6 -0.000065197 -0.000101449 -0.000334016 14 1 -0.000005346 -0.000008560 -0.000027012 15 1 -0.000018955 -0.000007360 -0.000035914 16 1 0.000012645 0.000007251 -0.000085987 17 16 -0.001042861 0.000017895 0.000187143 18 8 0.000199470 0.000512859 0.001164275 19 8 0.000142783 -0.000263197 -0.000694567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164275 RMS 0.000287441 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017711033 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49208 # 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 2.150573 1.199274 -0.062305 2 6 0 0.874709 0.730039 0.267191 3 6 0 0.631891 -0.657234 0.342468 4 6 0 1.677188 -1.560060 0.099077 5 6 0 2.948978 -1.082741 -0.225987 6 6 0 3.186099 0.293603 -0.309234 7 1 0 2.337275 2.270224 -0.133324 8 1 0 1.499034 -2.631715 0.162572 9 1 0 3.758704 -1.785840 -0.417856 10 1 0 4.177582 0.660112 -0.569675 11 6 0 -0.739746 -1.122753 0.652448 12 1 0 -1.008410 -0.922529 1.709937 13 6 0 -0.282424 1.664258 0.485851 14 1 0 -0.062776 2.713625 0.202691 15 1 0 -0.650932 1.642138 1.529269 16 1 0 -0.870816 -2.213077 0.534162 17 16 0 -1.928450 -0.270929 -0.471081 18 8 0 -3.213421 -0.356247 0.218320 19 8 0 -1.348164 1.316470 -0.404259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398777 0.000000 3 C 2.432459 1.410373 0.000000 4 C 2.804293 2.432445 1.402491 0.000000 5 C 2.423187 2.798569 2.423446 1.396763 0.000000 6 C 1.397687 2.421832 2.802282 2.424788 1.399099 7 H 1.089419 2.161407 3.421216 3.893687 3.409566 8 H 3.892499 3.420835 2.163995 1.088216 2.156996 9 H 3.409312 3.887977 3.410104 2.156596 1.089413 10 H 2.157982 3.407962 3.890929 3.410038 2.159890 11 C 3.775794 2.487514 1.481277 2.517742 3.792088 12 H 4.197864 2.891130 2.151962 3.195896 4.408445 13 C 2.536959 1.503175 2.499171 3.792875 4.300544 14 H 2.694883 2.194915 3.444530 4.615473 4.864855 15 H 3.252333 2.179988 2.888121 4.209473 4.844093 16 H 4.596598 3.432210 2.171526 2.666094 4.055405 17 S 4.355115 3.066706 2.714118 3.871378 4.950597 18 O 5.592032 4.230273 3.859071 5.038000 6.220961 19 O 3.517361 2.394976 2.893739 4.204822 4.924776 6 7 8 9 10 6 C 0.000000 7 H 2.158351 0.000000 8 H 3.409732 4.981887 0.000000 9 H 2.159574 4.307328 2.481634 0.000000 10 H 1.088667 2.483866 4.306614 2.486200 0.000000 11 C 4.282891 4.647341 2.743917 4.671326 5.371434 12 H 4.811438 4.978442 3.406308 5.291331 5.881827 13 C 3.813334 2.759238 4.661919 5.389860 4.691919 14 H 4.083352 2.463687 5.568978 5.935821 4.774316 15 H 4.463345 3.476793 4.975543 5.915000 5.355790 16 H 4.842863 5.553141 2.435062 4.745664 5.912698 17 S 5.148156 4.976741 4.209807 5.885704 6.177393 18 O 6.454028 6.150790 5.233363 7.145557 7.502056 19 O 4.649175 3.816479 4.900612 5.975334 5.567049 11 12 13 14 15 11 C 0.000000 12 H 1.109303 0.000000 13 C 2.829192 2.952441 0.000000 14 H 3.921526 4.048163 1.108871 0.000000 15 H 2.901952 2.595755 1.106801 1.803836 0.000000 16 H 1.104526 1.751255 3.922024 5.003519 3.987640 17 S 1.844163 2.455176 2.714787 3.583612 3.048488 18 O 2.625846 2.721703 3.569980 4.398968 3.504066 19 O 2.727015 3.098124 1.431451 1.993151 2.081039 16 17 18 19 16 H 0.000000 17 S 2.429206 0.000000 18 O 3.005889 1.460720 0.000000 19 O 3.683232 1.691459 2.581622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648348 0.7010813 0.5759336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170478131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777270067559E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-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 0.000056283 0.000022474 0.000301615 2 6 0.000017367 -0.000051653 -0.000128323 3 6 0.000026351 -0.000065118 -0.000352920 4 6 0.000154328 0.000023596 -0.000222660 5 6 0.000184407 0.000097229 0.000229389 6 6 0.000180594 0.000112821 0.000497368 7 1 -0.000000067 -0.000000905 0.000042090 8 1 0.000017226 0.000005889 -0.000036972 9 1 0.000018171 0.000014123 0.000032005 10 1 0.000004268 0.000009536 0.000076757 11 6 0.000012145 -0.000249755 -0.000530055 12 1 0.000016130 -0.000063236 -0.000062169 13 6 -0.000066182 -0.000095022 -0.000319864 14 1 -0.000005398 -0.000008214 -0.000026308 15 1 -0.000018741 -0.000006322 -0.000035112 16 1 0.000011934 0.000008851 -0.000080717 17 16 -0.000970411 0.000007866 0.000192392 18 8 0.000223202 0.000497749 0.001089588 19 8 0.000138395 -0.000259910 -0.000666103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089588 RMS 0.000271053 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018853789 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76138 # 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 2.152122 1.200087 -0.055505 2 6 0 0.874492 0.728785 0.264498 3 6 0 0.632324 -0.658776 0.334544 4 6 0 1.680046 -1.559827 0.094154 5 6 0 2.953530 -1.080569 -0.221036 6 6 0 3.190177 0.296249 -0.298043 7 1 0 2.338227 2.271422 -0.122155 8 1 0 1.502448 -2.631851 0.152904 9 1 0 3.765043 -1.782419 -0.409861 10 1 0 4.183154 0.664415 -0.550281 11 6 0 -0.738965 -1.128266 0.640379 12 1 0 -1.005650 -0.938408 1.700504 13 6 0 -0.283993 1.662271 0.478660 14 1 0 -0.064131 2.711559 0.195456 15 1 0 -0.656301 1.640659 1.520707 16 1 0 -0.867992 -2.217828 0.512328 17 16 0 -1.935815 -0.270878 -0.470091 18 8 0 -3.211524 -0.347892 0.237758 19 8 0 -1.345646 1.312308 -0.415632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398881 0.000000 3 C 2.432550 1.410276 0.000000 4 C 2.803994 2.432217 1.402641 0.000000 5 C 2.423025 2.798555 2.423753 1.396708 0.000000 6 C 1.397607 2.421970 2.802651 2.424734 1.399129 7 H 1.089420 2.161423 3.421219 3.893387 3.409432 8 H 3.892205 3.420622 2.164055 1.088222 2.156836 9 H 3.409168 3.887955 3.410373 2.156569 1.089404 10 H 2.157971 3.408116 3.891291 3.410000 2.159942 11 C 3.776754 2.488608 1.481347 2.517185 3.791943 12 H 4.198601 2.894232 2.151045 3.190530 4.403138 13 C 2.536455 1.503113 2.499533 3.793048 4.300501 14 H 2.694310 2.194806 3.444351 4.614884 4.864153 15 H 3.250506 2.180116 2.890491 4.211494 4.844547 16 H 4.596267 3.432230 2.170990 2.664645 4.054036 17 S 4.364270 3.071933 2.719051 3.879975 4.962189 18 O 5.590255 4.225574 3.857613 5.041514 6.225367 19 O 3.518049 2.394177 2.891418 4.202838 4.924088 6 7 8 9 10 6 C 0.000000 7 H 2.158255 0.000000 8 H 3.409626 4.981593 0.000000 9 H 2.159591 4.307227 2.481446 0.000000 10 H 1.088656 2.483852 4.306509 2.486269 0.000000 11 C 4.283462 4.648489 2.742687 4.670868 5.372024 12 H 4.808693 4.980623 3.399024 5.284458 5.878670 13 C 3.813023 2.758275 4.662293 5.389810 4.691464 14 H 4.082620 2.462909 5.568484 5.935050 4.773505 15 H 4.462140 3.473335 4.978496 5.915475 5.353725 16 H 4.842110 5.552997 2.433020 4.743946 5.911898 17 S 5.160138 4.985156 4.217104 5.898149 6.190556 18 O 6.456298 6.147364 5.238817 7.151906 7.505134 19 O 4.649720 3.817977 4.898087 5.974655 5.568260 11 12 13 14 15 11 C 0.000000 12 H 1.109519 0.000000 13 C 2.832005 2.962638 0.000000 14 H 3.923980 4.058804 1.108850 0.000000 15 H 2.906675 2.608824 1.106771 1.803824 0.000000 16 H 1.104622 1.751464 3.923947 5.004544 3.993691 17 S 1.844101 2.454035 2.713984 3.583446 3.042106 18 O 2.623859 2.711866 3.559386 4.389546 3.482738 19 O 2.727567 3.107950 1.431552 1.993393 2.081447 16 17 18 19 16 H 0.000000 17 S 2.428170 0.000000 18 O 3.010680 1.460964 0.000000 19 O 3.681185 1.690486 2.581605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707090 0.6999182 0.5750404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009503989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778647422287E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 0.000045554 0.000020489 0.000291986 2 6 0.000014038 -0.000047682 -0.000115508 3 6 0.000022386 -0.000059581 -0.000327873 4 6 0.000141970 0.000023630 -0.000213574 5 6 0.000163842 0.000092616 0.000208043 6 6 0.000160702 0.000104465 0.000468620 7 1 -0.000000952 -0.000001520 0.000040801 8 1 0.000016186 0.000006296 -0.000035529 9 1 0.000016192 0.000013216 0.000028636 10 1 0.000002101 0.000008280 0.000072354 11 6 0.000008725 -0.000236181 -0.000495722 12 1 0.000015440 -0.000059875 -0.000060504 13 6 -0.000065797 -0.000088650 -0.000305501 14 1 -0.000005337 -0.000007864 -0.000025609 15 1 -0.000018136 -0.000005313 -0.000034062 16 1 0.000011242 0.000010551 -0.000075739 17 16 -0.000901685 0.000001135 0.000196547 18 8 0.000243004 0.000479570 0.001015001 19 8 0.000130523 -0.000253585 -0.000632367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015001 RMS 0.000254823 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020171081 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03068 # 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 2.153533 1.200891 -0.048538 2 6 0 0.874191 0.727539 0.261908 3 6 0 0.632708 -0.660301 0.326698 4 6 0 1.682805 -1.559572 0.089149 5 6 0 2.957891 -1.078394 -0.216243 6 6 0 3.194050 0.298882 -0.286831 7 1 0 2.339032 2.272602 -0.110703 8 1 0 1.505786 -2.631951 0.143066 9 1 0 3.771129 -1.778996 -0.402209 10 1 0 4.188455 0.668688 -0.530863 11 6 0 -0.738213 -1.133805 0.628345 12 1 0 -1.002916 -0.954412 1.691010 13 6 0 -0.285639 1.660322 0.471367 14 1 0 -0.065543 2.709486 0.187967 15 1 0 -0.661817 1.639388 1.512006 16 1 0 -0.865178 -2.222497 0.490428 17 16 0 -1.943036 -0.270879 -0.469026 18 8 0 -3.209190 -0.339348 0.257128 19 8 0 -1.343135 1.308021 -0.427093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398983 0.000000 3 C 2.432642 1.410181 0.000000 4 C 2.803694 2.431990 1.402791 0.000000 5 C 2.422861 2.798540 2.424059 1.396653 0.000000 6 C 1.397527 2.422108 2.803021 2.424680 1.399158 7 H 1.089421 2.161438 3.421225 3.893087 3.409296 8 H 3.891911 3.420410 2.164114 1.088228 2.156676 9 H 3.409022 3.887932 3.410641 2.156542 1.089396 10 H 2.157959 3.408269 3.891653 3.409962 2.159993 11 C 3.777720 2.489723 1.481425 2.516612 3.791778 12 H 4.199349 2.897382 2.150143 3.185165 4.397838 13 C 2.535929 1.503051 2.499916 3.793228 4.300448 14 H 2.693713 2.194694 3.444164 4.614254 4.863391 15 H 3.248657 2.180260 2.892977 4.213682 4.845149 16 H 4.595942 3.432250 2.170466 2.663214 4.052679 17 S 4.373190 3.076991 2.723836 3.888317 4.973435 18 O 5.587895 4.220459 3.855909 5.044679 6.229218 19 O 3.518731 2.393370 2.889022 4.200703 4.923237 6 7 8 9 10 6 C 0.000000 7 H 2.158159 0.000000 8 H 3.409521 4.981299 0.000000 9 H 2.159608 4.307125 2.481257 0.000000 10 H 1.088646 2.483836 4.306404 2.486337 0.000000 11 C 4.284020 4.649649 2.741435 4.670382 5.372597 12 H 4.805947 4.982811 3.391733 5.277595 5.875501 13 C 3.812692 2.757279 4.662681 5.389750 4.690983 14 H 4.081838 2.462124 5.567948 5.934209 4.772638 15 H 4.460996 3.469760 4.981650 5.916128 5.351702 16 H 4.841365 5.552858 2.431004 4.742239 5.911108 17 S 5.171796 4.993375 4.224179 5.910208 6.203369 18 O 6.457919 6.143318 5.244048 7.157665 7.507478 19 O 4.650171 3.819539 4.895387 5.973775 5.569382 11 12 13 14 15 11 C 0.000000 12 H 1.109733 0.000000 13 C 2.834892 2.973020 0.000000 14 H 3.926487 4.069638 1.108829 0.000000 15 H 2.911579 2.622249 1.106742 1.803810 0.000000 16 H 1.104713 1.751687 3.925877 5.005532 3.999892 17 S 1.844034 2.452916 2.713087 3.583182 3.035643 18 O 2.621964 2.702215 3.548483 4.379804 3.461102 19 O 2.728075 3.117805 1.431658 1.993651 2.081851 16 17 18 19 16 H 0.000000 17 S 2.427168 0.000000 18 O 3.015804 1.461210 0.000000 19 O 3.678973 1.689545 2.581500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763007 0.6988292 0.5742189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881469424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779940567886E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035673 0.000018003 0.000279452 2 6 0.000011231 -0.000044063 -0.000105257 3 6 0.000018944 -0.000054586 -0.000304426 4 6 0.000131072 0.000023506 -0.000202867 5 6 0.000145443 0.000087577 0.000189962 6 6 0.000142487 0.000096083 0.000440102 7 1 -0.000001777 -0.000002115 0.000039102 8 1 0.000015267 0.000006630 -0.000033807 9 1 0.000014373 0.000012354 0.000025850 10 1 0.000000071 0.000007043 0.000068014 11 6 0.000005564 -0.000222966 -0.000463271 12 1 0.000014839 -0.000056644 -0.000059128 13 6 -0.000064211 -0.000082308 -0.000290769 14 1 -0.000005177 -0.000007506 -0.000024873 15 1 -0.000017227 -0.000004347 -0.000032775 16 1 0.000010568 0.000012379 -0.000070978 17 16 -0.000836243 -0.000002858 0.000199636 18 8 0.000259061 0.000458398 0.000940661 19 8 0.000120041 -0.000244578 -0.000594627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940661 RMS 0.000238700 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021699572 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29998 # 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 2.154804 1.201677 -0.041451 2 6 0 0.873808 0.726293 0.259378 3 6 0 0.633047 -0.661815 0.318906 4 6 0 1.685485 -1.559299 0.084092 5 6 0 2.962088 -1.076220 -0.211554 6 6 0 3.197733 0.301491 -0.275592 7 1 0 2.339682 2.273751 -0.099045 8 1 0 1.509072 -2.632019 0.133114 9 1 0 3.777004 -1.775577 -0.394794 10 1 0 4.193503 0.672920 -0.511409 11 6 0 -0.737484 -1.139376 0.616308 12 1 0 -1.000199 -0.970579 1.681422 13 6 0 -0.287345 1.658414 0.463966 14 1 0 -0.066994 2.707404 0.180209 15 1 0 -0.667407 1.638332 1.503183 16 1 0 -0.862373 -2.227084 0.468392 17 16 0 -1.950125 -0.270913 -0.467883 18 8 0 -3.206428 -0.330645 0.276423 19 8 0 -1.340676 1.303639 -0.438579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399085 0.000000 3 C 2.432735 1.410090 0.000000 4 C 2.803392 2.431764 1.402940 0.000000 5 C 2.422696 2.798525 2.424366 1.396598 0.000000 6 C 1.397446 2.422246 2.803391 2.424625 1.399185 7 H 1.089422 2.161453 3.421232 3.892786 3.409157 8 H 3.891615 3.420200 2.164173 1.088234 2.156516 9 H 3.408874 3.887910 3.410909 2.156515 1.089388 10 H 2.157947 3.408421 3.892015 3.409923 2.160044 11 C 3.778691 2.490860 1.481509 2.516023 3.791593 12 H 4.200123 2.900601 2.149251 3.179773 4.392521 13 C 2.535379 1.502991 2.500324 3.793420 4.300391 14 H 2.693090 2.194579 3.443970 4.613586 4.862574 15 H 3.246758 2.180415 2.895577 4.216013 4.845859 16 H 4.595617 3.432265 2.169952 2.661804 4.051334 17 S 4.381873 3.081870 2.728483 3.896444 4.984382 18 O 5.584967 4.214941 3.853965 5.047514 6.232542 19 O 3.519445 2.392574 2.886585 4.198482 4.922301 6 7 8 9 10 6 C 0.000000 7 H 2.158061 0.000000 8 H 3.409414 4.981003 0.000000 9 H 2.159624 4.307020 2.481068 0.000000 10 H 1.088635 2.483819 4.306298 2.486405 0.000000 11 C 4.284567 4.650819 2.740159 4.669869 5.373155 12 H 4.803197 4.985032 3.384388 5.270708 5.872320 13 C 3.812342 2.756246 4.663088 5.389684 4.690474 14 H 4.081007 2.461326 5.567373 5.933302 4.771718 15 H 4.459876 3.466046 4.984982 5.916915 5.349677 16 H 4.840626 5.552716 2.429019 4.740545 5.910322 17 S 5.183152 5.001380 4.231083 5.921939 6.215857 18 O 6.458915 6.138663 5.249076 7.162868 7.509114 19 O 4.650594 3.821183 4.892576 5.972783 5.570480 11 12 13 14 15 11 C 0.000000 12 H 1.109946 0.000000 13 C 2.837862 2.983615 0.000000 14 H 3.929053 4.080695 1.108807 0.000000 15 H 2.916697 2.636084 1.106716 1.803793 0.000000 16 H 1.104801 1.751926 3.927819 5.006480 4.006275 17 S 1.843962 2.451817 2.712099 3.582817 3.029139 18 O 2.620162 2.692765 3.537311 4.369787 3.439249 19 O 2.728543 3.127682 1.431768 1.993921 2.082246 16 17 18 19 16 H 0.000000 17 S 2.426195 0.000000 18 O 3.021246 1.461457 0.000000 19 O 3.676598 1.688638 2.581305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816123 0.6978083 0.5734622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781801761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781149767230E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 0.000026613 0.000015168 0.000264579 2 6 0.000009009 -0.000040673 -0.000096992 3 6 0.000015956 -0.000050027 -0.000282224 4 6 0.000121312 0.000023256 -0.000190834 5 6 0.000128816 0.000082164 0.000174475 6 6 0.000125751 0.000087715 0.000411684 7 1 -0.000002532 -0.000002677 0.000037059 8 1 0.000014442 0.000006893 -0.000031848 9 1 0.000012678 0.000011514 0.000023541 10 1 -0.000001832 0.000005829 0.000063717 11 6 0.000002620 -0.000209963 -0.000432262 12 1 0.000014310 -0.000053497 -0.000058019 13 6 -0.000061619 -0.000075995 -0.000275552 14 1 -0.000004934 -0.000007139 -0.000024069 15 1 -0.000016092 -0.000003433 -0.000031276 16 1 0.000009910 0.000014353 -0.000066368 17 16 -0.000773684 -0.000004646 0.000201657 18 8 0.000271527 0.000434440 0.000866728 19 8 0.000107750 -0.000233281 -0.000553997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866728 RMS 0.000222661 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023485489 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.56929 # 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 2.155937 1.202435 -0.034285 2 6 0 0.873341 0.725044 0.256868 3 6 0 0.633346 -0.663320 0.311144 4 6 0 1.688102 -1.559012 0.079010 5 6 0 2.966144 -1.074054 -0.206921 6 6 0 3.201237 0.304071 -0.264322 7 1 0 2.340171 2.274861 -0.087253 8 1 0 1.512328 -2.632057 0.123100 9 1 0 3.782704 -1.772167 -0.387518 10 1 0 4.198310 0.677103 -0.491909 11 6 0 -0.736778 -1.144985 0.604232 12 1 0 -0.997489 -0.986947 1.671708 13 6 0 -0.289097 1.656549 0.456457 14 1 0 -0.068466 2.705316 0.172171 15 1 0 -0.673011 1.637499 1.494252 16 1 0 -0.859575 -2.231587 0.446153 17 16 0 -1.957094 -0.270963 -0.466665 18 8 0 -3.203243 -0.321816 0.295638 19 8 0 -1.338306 1.299192 -0.450040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399187 0.000000 3 C 2.432827 1.409999 0.000000 4 C 2.803087 2.431538 1.403090 0.000000 5 C 2.422528 2.798513 2.424673 1.396542 0.000000 6 C 1.397365 2.422387 2.803761 2.424568 1.399211 7 H 1.089424 2.161467 3.421239 3.892482 3.409016 8 H 3.891316 3.419989 2.164231 1.088241 2.156356 9 H 3.408725 3.887890 3.411177 2.156488 1.089380 10 H 2.157935 3.408575 3.892378 3.409883 2.160094 11 C 3.779667 2.492018 1.481600 2.515416 3.791388 12 H 4.200940 2.903909 2.148369 3.174326 4.387165 13 C 2.534805 1.502930 2.500761 3.793628 4.300332 14 H 2.692441 2.194459 3.443771 4.612884 4.861707 15 H 3.244788 2.180573 2.898289 4.218465 4.846644 16 H 4.595285 3.432272 2.169447 2.660416 4.050002 17 S 4.390316 3.086566 2.733003 3.904393 4.995066 18 O 5.581487 4.209033 3.851789 5.050033 6.235363 19 O 3.520219 2.391808 2.884139 4.196232 4.921350 6 7 8 9 10 6 C 0.000000 7 H 2.157963 0.000000 8 H 3.409305 4.980704 0.000000 9 H 2.159640 4.306912 2.480877 0.000000 10 H 1.088625 2.483799 4.306191 2.486473 0.000000 11 C 4.285104 4.652001 2.738858 4.669330 5.373698 12 H 4.800442 4.987314 3.376944 5.263766 5.869125 13 C 3.811975 2.755173 4.663518 5.389615 4.689940 14 H 4.080130 2.460512 5.566764 5.932336 4.770747 15 H 4.458746 3.462174 4.988474 5.917793 5.347613 16 H 4.839890 5.552564 2.427069 4.738864 5.909539 17 S 5.194226 5.009157 4.237862 5.933394 6.228039 18 O 6.459308 6.133414 5.253912 7.167543 7.510064 19 O 4.651044 3.822922 4.889715 5.971758 5.571612 11 12 13 14 15 11 C 0.000000 12 H 1.110158 0.000000 13 C 2.840924 2.994449 0.000000 14 H 3.931684 4.092004 1.108787 0.000000 15 H 2.922058 2.650376 1.106694 1.803775 0.000000 16 H 1.104885 1.752179 3.929777 5.007387 4.012872 17 S 1.843884 2.450737 2.711027 3.582354 3.022630 18 O 2.618452 2.683527 3.525909 4.359541 3.417260 19 O 2.728979 3.137578 1.431880 1.994198 2.082628 16 17 18 19 16 H 0.000000 17 S 2.425248 0.000000 18 O 3.026988 1.461704 0.000000 19 O 3.674063 1.687767 2.581025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866442 0.6968501 0.5727640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706389244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782275175968E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018396 0.000012119 0.000247860 2 6 0.000007372 -0.000037430 -0.000090177 3 6 0.000013353 -0.000045795 -0.000260961 4 6 0.000112457 0.000022899 -0.000177742 5 6 0.000113612 0.000076421 0.000161006 6 6 0.000110324 0.000079437 0.000383292 7 1 -0.000003208 -0.000003195 0.000034748 8 1 0.000013679 0.000007085 -0.000029712 9 1 0.000011077 0.000010690 0.000021602 10 1 -0.000003622 0.000004642 0.000059437 11 6 -0.000000159 -0.000197050 -0.000402332 12 1 0.000013837 -0.000050393 -0.000057155 13 6 -0.000058210 -0.000069724 -0.000259788 14 1 -0.000004628 -0.000006766 -0.000023172 15 1 -0.000014796 -0.000002583 -0.000029594 16 1 0.000009265 0.000016483 -0.000061845 17 16 -0.000713695 -0.000004753 0.000202682 18 8 0.000280592 0.000408014 0.000793324 19 8 0.000094355 -0.000220101 -0.000511472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793324 RMS 0.000206714 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025593207 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83859 # 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 2.156932 1.203161 -0.027077 2 6 0 0.872793 0.723787 0.254346 3 6 0 0.633607 -0.664820 0.303394 4 6 0 1.690669 -1.558714 0.073928 5 6 0 2.970078 -1.071901 -0.202302 6 6 0 3.204574 0.306614 -0.253020 7 1 0 2.340495 2.275924 -0.075389 8 1 0 1.515571 -2.632068 0.113074 9 1 0 3.788259 -1.768771 -0.380296 10 1 0 4.202889 0.681229 -0.472358 11 6 0 -0.736091 -1.150638 0.592082 12 1 0 -0.994779 -1.003552 1.661833 13 6 0 -0.290881 1.654732 0.448838 14 1 0 -0.069941 2.703222 0.163847 15 1 0 -0.678576 1.636893 1.485229 16 1 0 -0.856785 -2.236001 0.423647 17 16 0 -1.963951 -0.271013 -0.465371 18 8 0 -3.199642 -0.312894 0.314771 19 8 0 -1.336054 1.294706 -0.461432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399289 0.000000 3 C 2.432917 1.409910 0.000000 4 C 2.802777 2.431313 1.403240 0.000000 5 C 2.422358 2.798504 2.424982 1.396487 0.000000 6 C 1.397284 2.422530 2.804131 2.424510 1.399236 7 H 1.089426 2.161481 3.421245 3.892173 3.408872 8 H 3.891012 3.419779 2.164289 1.088247 2.156195 9 H 3.408574 3.887873 3.411447 2.156461 1.089372 10 H 2.157923 3.408731 3.892739 3.409842 2.160143 11 C 3.780649 2.493200 1.481699 2.514791 3.791165 12 H 4.201818 2.907326 2.147495 3.168797 4.381752 13 C 2.534205 1.502871 2.501230 3.793854 4.300274 14 H 2.691764 2.194333 3.443568 4.612150 4.860795 15 H 3.242729 2.180730 2.901110 4.221018 4.847473 16 H 4.594941 3.432266 2.168948 2.659050 4.048681 17 S 4.398518 3.091074 2.737405 3.912195 5.005524 18 O 5.577469 4.202747 3.849386 5.052249 6.237699 19 O 3.521078 2.391086 2.881712 4.194004 4.920441 6 7 8 9 10 6 C 0.000000 7 H 2.157862 0.000000 8 H 3.409194 4.980402 0.000000 9 H 2.159655 4.306802 2.480687 0.000000 10 H 1.088614 2.483777 4.306083 2.486543 0.000000 11 C 4.285629 4.653195 2.737529 4.668763 5.374225 12 H 4.797682 4.989684 3.369358 5.256738 5.865920 13 C 3.811592 2.754057 4.663974 5.389547 4.689380 14 H 4.079210 2.459679 5.566125 5.931317 4.769727 15 H 4.457578 3.458131 4.992106 5.918728 5.345479 16 H 4.839153 5.552396 2.425159 4.737200 5.908753 17 S 5.205035 5.016694 4.244556 5.944614 6.239931 18 O 6.459114 6.127586 5.258562 7.171712 7.510347 19 O 4.651566 3.824765 4.886857 5.970767 5.572824 11 12 13 14 15 11 C 0.000000 12 H 1.110370 0.000000 13 C 2.844087 3.005545 0.000000 14 H 3.934384 4.103591 1.108768 0.000000 15 H 2.927687 2.665168 1.106676 1.803758 0.000000 16 H 1.104966 1.752449 3.931753 5.008247 4.019704 17 S 1.843797 2.449674 2.709877 3.581795 3.016146 18 O 2.616830 2.674510 3.514315 4.349110 3.395205 19 O 2.729387 3.147492 1.431991 1.994475 2.082993 16 17 18 19 16 H 0.000000 17 S 2.424324 0.000000 18 O 3.033014 1.461953 0.000000 19 O 3.671370 1.686933 2.580664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913947 0.6959501 0.5721190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651610661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316970297E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011010 0.000008977 0.000229792 2 6 0.000006311 -0.000034253 -0.000084381 3 6 0.000011075 -0.000041842 -0.000240374 4 6 0.000104268 0.000022466 -0.000163865 5 6 0.000099574 0.000070431 0.000149035 6 6 0.000096073 0.000071293 0.000354868 7 1 -0.000003800 -0.000003659 0.000032231 8 1 0.000012959 0.000007213 -0.000027440 9 1 0.000009549 0.000009873 0.000019938 10 1 -0.000005307 0.000003488 0.000055156 11 6 -0.000002793 -0.000184132 -0.000373153 12 1 0.000013412 -0.000047306 -0.000056513 13 6 -0.000054170 -0.000063525 -0.000243453 14 1 -0.000004274 -0.000006389 -0.000022168 15 1 -0.000013396 -0.000001806 -0.000027767 16 1 0.000008631 0.000018774 -0.000057350 17 16 -0.000655956 -0.000003675 0.000202707 18 8 0.000286361 0.000379504 0.000720629 19 8 0.000080475 -0.000205434 -0.000467894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720629 RMS 0.000190880 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028103187 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10790 # 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 2.157791 1.203849 -0.019859 2 6 0 0.872166 0.722521 0.251783 3 6 0 0.633833 -0.666317 0.295641 4 6 0 1.693197 -1.558408 0.068870 5 6 0 2.973904 -1.069766 -0.197657 6 6 0 3.207750 0.309113 -0.241683 7 1 0 2.340651 2.276933 -0.063509 8 1 0 1.518813 -2.632055 0.103079 9 1 0 3.793691 -1.765397 -0.373051 10 1 0 4.207249 0.685290 -0.452754 11 6 0 -0.735422 -1.156337 0.579827 12 1 0 -0.992064 -1.020426 1.651766 13 6 0 -0.292685 1.652966 0.441110 14 1 0 -0.071407 2.701125 0.155234 15 1 0 -0.684057 1.636519 1.476127 16 1 0 -0.854001 -2.240320 0.400817 17 16 0 -1.970706 -0.271050 -0.464000 18 8 0 -3.195629 -0.303911 0.333819 19 8 0 -1.333947 1.290206 -0.472720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399392 0.000000 3 C 2.433004 1.409822 0.000000 4 C 2.802461 2.431088 1.403391 0.000000 5 C 2.422185 2.798499 2.425294 1.396431 0.000000 6 C 1.397202 2.422678 2.804501 2.424448 1.399260 7 H 1.089428 2.161494 3.421248 3.891859 3.408725 8 H 3.890702 3.419568 2.164346 1.088254 2.156033 9 H 3.408422 3.887861 3.411719 2.156435 1.089364 10 H 2.157911 3.408891 3.893101 3.409799 2.160193 11 C 3.781638 2.494406 1.481804 2.514147 3.790921 12 H 4.202774 2.910870 2.146627 3.163165 4.376266 13 C 2.533580 1.502814 2.501733 3.794103 4.300221 14 H 2.691062 2.194202 3.443362 4.611389 4.859843 15 H 3.240567 2.180880 2.904038 4.223656 4.848321 16 H 4.594579 3.432242 2.168455 2.657708 4.047373 17 S 4.406480 3.095391 2.741699 3.919876 5.015781 18 O 5.572928 4.196099 3.846762 5.054165 6.239563 19 O 3.522041 2.390420 2.879326 4.191841 4.919626 6 7 8 9 10 6 C 0.000000 7 H 2.157759 0.000000 8 H 3.409081 4.980094 0.000000 9 H 2.159670 4.306690 2.480496 0.000000 10 H 1.088604 2.483752 4.305974 2.486614 0.000000 11 C 4.286144 4.654402 2.736167 4.668168 5.374738 12 H 4.794920 4.992167 3.361589 5.249601 5.862705 13 C 3.811193 2.752896 4.664460 5.389483 4.688794 14 H 4.078251 2.458823 5.565458 5.930251 4.768661 15 H 4.456348 3.453907 4.995860 5.919689 5.343247 16 H 4.838412 5.552205 2.423293 4.735552 5.907962 17 S 5.215594 5.023984 4.251196 5.955637 6.251546 18 O 6.458348 6.121195 5.263028 7.175388 7.509981 19 O 4.652197 3.826716 4.884047 5.969867 5.574152 11 12 13 14 15 11 C 0.000000 12 H 1.110580 0.000000 13 C 2.847356 3.016925 0.000000 14 H 3.937157 4.115477 1.108750 0.000000 15 H 2.933605 2.680498 1.106663 1.803742 0.000000 16 H 1.105045 1.752734 3.933747 5.009056 4.026792 17 S 1.843701 2.448626 2.708655 3.581146 3.009714 18 O 2.615295 2.665723 3.502565 4.338536 3.373149 19 O 2.729773 3.157427 1.432098 1.994750 2.083337 16 17 18 19 16 H 0.000000 17 S 2.423420 0.000000 18 O 3.039308 1.462201 0.000000 19 O 3.668519 1.686137 2.580228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958605 0.6951047 0.5715227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614320740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784275436205E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 0.000004471 0.000005825 0.000210785 2 6 0.000005787 -0.000031123 -0.000079206 3 6 0.000009084 -0.000038069 -0.000220291 4 6 0.000096623 0.000021962 -0.000149473 5 6 0.000086457 0.000064235 0.000138099 6 6 0.000082870 0.000063392 0.000326411 7 1 -0.000004301 -0.000004064 0.000029563 8 1 0.000012264 0.000007278 -0.000025070 9 1 0.000008077 0.000009061 0.000018473 10 1 -0.000006879 0.000002376 0.000050881 11 6 -0.000005346 -0.000171202 -0.000344430 12 1 0.000013023 -0.000044189 -0.000056065 13 6 -0.000049644 -0.000057417 -0.000226532 14 1 -0.000003892 -0.000006012 -0.000021049 15 1 -0.000011949 -0.000001109 -0.000025822 16 1 0.000008016 0.000021225 -0.000052838 17 16 -0.000600283 -0.000001786 0.000201824 18 8 0.000289014 0.000349334 0.000648760 19 8 0.000066610 -0.000189718 -0.000424019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648760 RMS 0.000175201 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031119801 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37721 # 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 2.158516 1.204495 -0.012661 2 6 0 0.871461 0.721244 0.249158 3 6 0 0.634027 -0.667810 0.287873 4 6 0 1.695694 -1.558099 0.063857 5 6 0 2.977636 -1.067656 -0.192955 6 6 0 3.210773 0.311563 -0.230313 7 1 0 2.340641 2.277886 -0.051664 8 1 0 1.522066 -2.632020 0.093157 9 1 0 3.799016 -1.762052 -0.365718 10 1 0 4.211394 0.689279 -0.433097 11 6 0 -0.734771 -1.162083 0.567440 12 1 0 -0.989340 -1.037597 1.641476 13 6 0 -0.294499 1.651254 0.433274 14 1 0 -0.072848 2.699028 0.146334 15 1 0 -0.689418 1.636380 1.466959 16 1 0 -0.851222 -2.244533 0.377608 17 16 0 -1.977364 -0.271061 -0.462554 18 8 0 -3.191209 -0.294899 0.352781 19 8 0 -1.332005 1.285716 -0.483876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399496 0.000000 3 C 2.433087 1.409733 0.000000 4 C 2.802138 2.430864 1.403543 0.000000 5 C 2.422010 2.798500 2.425607 1.396374 0.000000 6 C 1.397120 2.422831 2.804871 2.424383 1.399283 7 H 1.089431 2.161507 3.421248 3.891539 3.408574 8 H 3.890386 3.419357 2.164404 1.088261 2.155870 9 H 3.408268 3.887854 3.411993 2.156408 1.089357 10 H 2.157898 3.409054 3.893461 3.409753 2.160243 11 C 3.782633 2.495637 1.481915 2.513481 3.790657 12 H 4.203824 2.914559 2.145765 3.157406 4.370691 13 C 2.532930 1.502757 2.502272 3.794375 4.300175 14 H 2.690333 2.194065 3.443154 4.610604 4.858855 15 H 3.238291 2.181022 2.907068 4.226363 4.849166 16 H 4.594194 3.432196 2.167965 2.656391 4.046076 17 S 4.414201 3.099518 2.745891 3.927459 5.025860 18 O 5.567880 4.189102 3.843919 5.055787 6.240964 19 O 3.523120 2.389818 2.877003 4.189780 4.918943 6 7 8 9 10 6 C 0.000000 7 H 2.157654 0.000000 8 H 3.408965 4.979780 0.000000 9 H 2.159686 4.306574 2.480305 0.000000 10 H 1.088593 2.483724 4.305863 2.486688 0.000000 11 C 4.286649 4.655623 2.734771 4.667545 5.375236 12 H 4.792157 4.994789 3.353600 5.242330 5.859487 13 C 3.810781 2.751689 4.664978 5.389426 4.688184 14 H 4.077256 2.457944 5.564768 5.929145 4.767553 15 H 4.455038 3.449493 4.999723 5.920649 5.340897 16 H 4.837664 5.551984 2.421478 4.733924 5.907163 17 S 5.225911 5.031016 4.257811 5.966490 6.262895 18 O 6.457025 6.114259 5.267305 7.178582 7.508978 19 O 4.652967 3.828777 4.881326 5.969107 5.575625 11 12 13 14 15 11 C 0.000000 12 H 1.110790 0.000000 13 C 2.850737 3.028610 0.000000 14 H 3.940006 4.127684 1.108735 0.000000 15 H 2.939827 2.696398 1.106656 1.803727 0.000000 16 H 1.105122 1.753035 3.935759 5.009805 4.034148 17 S 1.843596 2.447592 2.707368 3.580413 3.003357 18 O 2.613843 2.657172 3.490691 4.327863 3.351147 19 O 2.730141 3.167384 1.432202 1.995017 2.083660 16 17 18 19 16 H 0.000000 17 S 2.422532 0.000000 18 O 3.045855 1.462450 0.000000 19 O 3.665510 1.685378 2.579724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000373 0.6943109 0.5709712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591830957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785151030679E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 -0.000001241 0.000002754 0.000191204 2 6 0.000005755 -0.000027989 -0.000074328 3 6 0.000007335 -0.000034474 -0.000200540 4 6 0.000089364 0.000021411 -0.000134785 5 6 0.000074110 0.000057924 0.000127814 6 6 0.000070647 0.000055758 0.000297949 7 1 -0.000004711 -0.000004409 0.000026817 8 1 0.000011582 0.000007293 -0.000022650 9 1 0.000006642 0.000008260 0.000017127 10 1 -0.000008348 0.000001312 0.000046608 11 6 -0.000007788 -0.000158219 -0.000315941 12 1 0.000012666 -0.000041023 -0.000055801 13 6 -0.000044801 -0.000051449 -0.000209106 14 1 -0.000003496 -0.000005643 -0.000019809 15 1 -0.000010489 -0.000000501 -0.000023800 16 1 0.000007413 0.000023837 -0.000048257 17 16 -0.000546521 0.000000463 0.000199992 18 8 0.000288680 0.000317961 0.000577920 19 8 0.000053200 -0.000173266 -0.000380414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577920 RMS 0.000159722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034786775 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64652 # 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 2.159109 1.205094 -0.005506 2 6 0 0.870682 0.719957 0.246452 3 6 0 0.634192 -0.669301 0.280080 4 6 0 1.698166 -1.557787 0.058910 5 6 0 2.981279 -1.065575 -0.188168 6 6 0 3.213646 0.313959 -0.218911 7 1 0 2.340463 2.278777 -0.039895 8 1 0 1.525335 -2.631965 0.083345 9 1 0 3.804248 -1.758741 -0.358244 10 1 0 4.215331 0.693189 -0.413392 11 6 0 -0.734136 -1.167875 0.554897 12 1 0 -0.986607 -1.055091 1.630934 13 6 0 -0.296313 1.649602 0.425333 14 1 0 -0.074253 2.696934 0.137148 15 1 0 -0.694630 1.636478 1.457736 16 1 0 -0.848448 -2.248628 0.353975 17 16 0 -1.983932 -0.271037 -0.461030 18 8 0 -3.186386 -0.285888 0.371657 19 8 0 -1.330245 1.281255 -0.494877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399602 0.000000 3 C 2.433164 1.409644 0.000000 4 C 2.801808 2.430641 1.403696 0.000000 5 C 2.421832 2.798507 2.425924 1.396316 0.000000 6 C 1.397037 2.422989 2.805241 2.424314 1.399305 7 H 1.089434 2.161520 3.421243 3.891212 3.408419 8 H 3.890063 3.419146 2.164461 1.088268 2.155707 9 H 3.408112 3.887854 3.412271 2.156381 1.089349 10 H 2.157886 3.409222 3.893821 3.409704 2.160292 11 C 3.783636 2.496895 1.482033 2.512792 3.790372 12 H 4.204985 2.918408 2.144908 3.151502 4.365016 13 C 2.532253 1.502703 2.502848 3.794674 4.300137 14 H 2.689580 2.193921 3.442944 4.609798 4.857837 15 H 3.235892 2.181151 2.910199 4.229126 4.849990 16 H 4.593781 3.432123 2.167477 2.655102 4.044792 17 S 4.421680 3.103453 2.749988 3.934960 5.035779 18 O 5.562337 4.181770 3.840861 5.057113 6.241908 19 O 3.524326 2.389290 2.874760 4.187853 4.918427 6 7 8 9 10 6 C 0.000000 7 H 2.157546 0.000000 8 H 3.408845 4.979459 0.000000 9 H 2.159702 4.306456 2.480114 0.000000 10 H 1.088582 2.483691 4.305750 2.486763 0.000000 11 C 4.287143 4.656860 2.733337 4.666891 5.375720 12 H 4.789400 4.997573 3.345358 5.234906 5.856271 13 C 3.810355 2.750433 4.665531 5.389378 4.687550 14 H 4.076227 2.457041 5.564058 5.928003 4.766406 15 H 4.453630 3.444886 5.003679 5.921587 5.338412 16 H 4.836906 5.551728 2.419718 4.732317 5.906353 17 S 5.235997 5.037787 4.264420 5.977195 6.273984 18 O 6.455153 6.106794 5.271387 7.181296 7.507351 19 O 4.653898 3.830947 4.878727 5.968523 5.577265 11 12 13 14 15 11 C 0.000000 12 H 1.110998 0.000000 13 C 2.854234 3.040616 0.000000 14 H 3.942931 4.140226 1.108722 0.000000 15 H 2.946366 2.712893 1.106655 1.803715 0.000000 16 H 1.105199 1.753352 3.937784 5.010487 4.041781 17 S 1.843480 2.446571 2.706021 3.579601 2.997095 18 O 2.612472 2.648864 3.478724 4.317128 3.329250 19 O 2.730496 3.177369 1.432299 1.995274 2.083959 16 17 18 19 16 H 0.000000 17 S 2.421657 0.000000 18 O 3.052641 1.462698 0.000000 19 O 3.662343 1.684656 2.579162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039195 0.6935664 0.5704615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581895317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785944418943E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 -0.000006142 -0.000000166 0.000171406 2 6 0.000006183 -0.000024849 -0.000069521 3 6 0.000005774 -0.000031029 -0.000181037 4 6 0.000082389 0.000020836 -0.000120049 5 6 0.000062428 0.000051573 0.000117879 6 6 0.000059328 0.000048446 0.000269526 7 1 -0.000005029 -0.000004695 0.000024042 8 1 0.000010898 0.000007254 -0.000020219 9 1 0.000005241 0.000007475 0.000015852 10 1 -0.000009706 0.000000302 0.000042335 11 6 -0.000010129 -0.000145199 -0.000287476 12 1 0.000012333 -0.000037788 -0.000055692 13 6 -0.000039778 -0.000045660 -0.000191221 14 1 -0.000003098 -0.000005283 -0.000018454 15 1 -0.000009048 0.000000020 -0.000021728 16 1 0.000006825 0.000026596 -0.000043577 17 16 -0.000494505 0.000002766 0.000197218 18 8 0.000285447 0.000285840 0.000508305 19 8 0.000040590 -0.000156438 -0.000337589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508305 RMS 0.000144496 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039285232 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91582 # 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 2.159572 1.205646 0.001585 2 6 0 0.869831 0.718659 0.243651 3 6 0 0.634328 -0.670787 0.272259 4 6 0 1.700616 -1.557475 0.054048 5 6 0 2.984840 -1.063529 -0.183272 6 6 0 3.216373 0.316297 -0.207481 7 1 0 2.340120 2.279605 -0.028241 8 1 0 1.528623 -2.631895 0.073678 9 1 0 3.809392 -1.755474 -0.350583 10 1 0 4.219062 0.697014 -0.393647 11 6 0 -0.733516 -1.173713 0.542176 12 1 0 -0.983865 -1.072928 1.620112 13 6 0 -0.298120 1.648012 0.417289 14 1 0 -0.075612 2.694846 0.127682 15 1 0 -0.699669 1.636816 1.448468 16 1 0 -0.845680 -2.252591 0.329877 17 16 0 -1.990414 -0.270969 -0.459430 18 8 0 -3.181163 -0.276905 0.390445 19 8 0 -1.328679 1.276843 -0.505706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399709 0.000000 3 C 2.433236 1.409553 0.000000 4 C 2.801470 2.430419 1.403852 0.000000 5 C 2.421652 2.798521 2.426244 1.396258 0.000000 6 C 1.396954 2.423154 2.805609 2.424240 1.399327 7 H 1.089438 2.161534 3.421233 3.890877 3.408262 8 H 3.889732 3.418933 2.164519 1.088276 2.155542 9 H 3.407955 3.887861 3.412551 2.156355 1.089342 10 H 2.157873 3.409394 3.894179 3.409652 2.160342 11 C 3.784647 2.498181 1.482157 2.512079 3.790065 12 H 4.206273 2.922433 2.144056 3.145438 4.359232 13 C 2.531550 1.502650 2.503463 3.795002 4.300111 14 H 2.688804 2.193770 3.442732 4.608974 4.856794 15 H 3.233363 2.181267 2.913426 4.231934 4.850778 16 H 4.593335 3.432017 2.166991 2.653844 4.043522 17 S 4.428917 3.107199 2.753996 3.942392 5.045549 18 O 5.556314 4.174116 3.837589 5.058140 6.242397 19 O 3.525664 2.388838 2.872610 4.186085 4.918104 6 7 8 9 10 6 C 0.000000 7 H 2.157435 0.000000 8 H 3.408722 4.979131 0.000000 9 H 2.159719 4.306336 2.479923 0.000000 10 H 1.088572 2.483655 4.305635 2.486842 0.000000 11 C 4.287627 4.658113 2.731861 4.666206 5.376190 12 H 4.786653 5.000542 3.336830 5.227315 5.853065 13 C 3.809917 2.749129 4.666119 5.389341 4.686891 14 H 4.075168 2.456114 5.563332 5.926832 4.765222 15 H 4.452115 3.440082 5.007716 5.922486 5.335779 16 H 4.836137 5.551430 2.418020 4.730734 5.905529 17 S 5.245855 5.044291 4.271041 5.987766 6.284816 18 O 6.452742 6.098820 5.275263 7.183533 7.505109 19 O 4.655006 3.833221 4.876278 5.968147 5.579085 11 12 13 14 15 11 C 0.000000 12 H 1.111206 0.000000 13 C 2.857849 3.052957 0.000000 14 H 3.945934 4.153119 1.108712 0.000000 15 H 2.953232 2.730007 1.106661 1.803705 0.000000 16 H 1.105274 1.753685 3.939819 5.011091 4.049698 17 S 1.843353 2.445562 2.704623 3.578719 2.990943 18 O 2.611180 2.640806 3.466694 4.306368 3.307500 19 O 2.730842 3.187384 1.432389 1.995518 2.084234 16 17 18 19 16 H 0.000000 17 S 2.420795 0.000000 18 O 3.059655 1.462944 0.000000 19 O 3.659015 1.683970 2.578549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075008 0.6928696 0.5699911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582662599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656496064E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 -0.000010259 -0.000002889 0.000151693 2 6 0.000007017 -0.000021688 -0.000064601 3 6 0.000004380 -0.000027735 -0.000161717 4 6 0.000075618 0.000020250 -0.000105476 5 6 0.000051333 0.000045257 0.000108030 6 6 0.000048873 0.000041506 0.000241223 7 1 -0.000005256 -0.000004921 0.000021276 8 1 0.000010208 0.000007171 -0.000017806 9 1 0.000003868 0.000006708 0.000014602 10 1 -0.000010951 -0.000000646 0.000038078 11 6 -0.000012381 -0.000132166 -0.000258916 12 1 0.000012021 -0.000034467 -0.000055719 13 6 -0.000034690 -0.000040093 -0.000172967 14 1 -0.000002709 -0.000004938 -0.000016989 15 1 -0.000007656 0.000000447 -0.000019639 16 1 0.000006255 0.000029490 -0.000038766 17 16 -0.000444190 0.000004847 0.000193554 18 8 0.000279478 0.000253411 0.000440082 19 8 0.000029040 -0.000139546 -0.000295943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444190 RMS 0.000129586 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044887524 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18513 # 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 2.159909 1.206149 0.008593 2 6 0 0.868911 0.717351 0.240745 3 6 0 0.634438 -0.672268 0.264404 4 6 0 1.703045 -1.557166 0.049286 5 6 0 2.988321 -1.061523 -0.178251 6 6 0 3.218957 0.318573 -0.196028 7 1 0 2.339614 2.280369 -0.016733 8 1 0 1.531932 -2.631810 0.064186 9 1 0 3.814453 -1.752256 -0.342700 10 1 0 4.222589 0.700749 -0.373872 11 6 0 -0.732913 -1.179593 0.529261 12 1 0 -0.981114 -1.091125 1.608985 13 6 0 -0.299912 1.646490 0.409147 14 1 0 -0.076915 2.692769 0.117940 15 1 0 -0.704515 1.637396 1.439166 16 1 0 -0.842916 -2.256406 0.305278 17 16 0 -1.996810 -0.270851 -0.457752 18 8 0 -3.175543 -0.267979 0.409142 19 8 0 -1.327315 1.272494 -0.516349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399819 0.000000 3 C 2.433301 1.409460 0.000000 4 C 2.801123 2.430198 1.404009 0.000000 5 C 2.421469 2.798544 2.426567 1.396197 0.000000 6 C 1.396869 2.423326 2.805976 2.424162 1.399347 7 H 1.089442 2.161547 3.421218 3.890534 3.408101 8 H 3.889393 3.418721 2.164576 1.088284 2.155376 9 H 3.407797 3.887876 3.412835 2.156329 1.089335 10 H 2.157859 3.409572 3.894535 3.409596 2.160391 11 C 3.785667 2.499495 1.482287 2.511340 3.789735 12 H 4.207701 2.926647 2.143210 3.139199 4.353332 13 C 2.530822 1.502600 2.504116 3.795359 4.300098 14 H 2.688006 2.193614 3.442520 4.608136 4.855729 15 H 3.230702 2.181368 2.916746 4.234777 4.851519 16 H 4.592849 3.431872 2.166504 2.652619 4.042266 17 S 4.435913 3.110756 2.757918 3.949763 5.055177 18 O 5.549823 4.166154 3.834104 5.058866 6.242432 19 O 3.527137 2.388469 2.870565 4.184495 4.917993 6 7 8 9 10 6 C 0.000000 7 H 2.157321 0.000000 8 H 3.408595 4.978796 0.000000 9 H 2.159736 4.306213 2.479732 0.000000 10 H 1.088561 2.483614 4.305518 2.486922 0.000000 11 C 4.288102 4.659385 2.730340 4.665489 5.376647 12 H 4.783923 5.003716 3.327990 5.219543 5.849877 13 C 3.809467 2.747776 4.666745 5.389318 4.686209 14 H 4.074083 2.455163 5.562591 5.925637 4.764006 15 H 4.450481 3.435081 5.011825 5.923331 5.332989 16 H 4.835352 5.551083 2.416393 4.729178 5.904689 17 S 5.255487 5.050525 4.277683 5.998214 6.295393 18 O 6.449799 6.090354 5.278922 7.185289 7.502260 19 O 4.656303 3.835596 4.874003 5.968001 5.581095 11 12 13 14 15 11 C 0.000000 12 H 1.111411 0.000000 13 C 2.861583 3.065646 0.000000 14 H 3.949012 4.166370 1.108705 0.000000 15 H 2.960432 2.747757 1.106673 1.803699 0.000000 16 H 1.105349 1.754033 3.941858 5.011605 4.057900 17 S 1.843215 2.444564 2.703179 3.577773 2.984917 18 O 2.609964 2.633004 3.454627 4.295616 3.285937 19 O 2.731179 3.197436 1.432471 1.995747 2.084483 16 17 18 19 16 H 0.000000 17 S 2.419942 0.000000 18 O 3.066885 1.463190 0.000000 19 O 3.655523 1.683321 2.577894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107747 0.6922192 0.5695581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592657510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288396770E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013608 -0.000005377 0.000132307 2 6 0.000008198 -0.000018527 -0.000059424 3 6 0.000003117 -0.000024577 -0.000142563 4 6 0.000069026 0.000019666 -0.000091252 5 6 0.000040770 0.000039036 0.000098079 6 6 0.000039245 0.000034984 0.000213145 7 1 -0.000005396 -0.000005092 0.000018554 8 1 0.000009510 0.000007050 -0.000015449 9 1 0.000002522 0.000005967 0.000013342 10 1 -0.000012078 -0.000001528 0.000033850 11 6 -0.000014539 -0.000119163 -0.000230173 12 1 0.000011729 -0.000031047 -0.000055865 13 6 -0.000029628 -0.000034793 -0.000154434 14 1 -0.000002341 -0.000004612 -0.000015427 15 1 -0.000006331 0.000000783 -0.000017558 16 1 0.000005702 0.000032503 -0.000033804 17 16 -0.000395549 0.000006490 0.000189032 18 8 0.000270918 0.000221094 0.000373439 19 8 0.000018733 -0.000122858 -0.000255801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395549 RMS 0.000115060 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051981898 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45444 # 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 2.160121 1.206602 0.015505 2 6 0 0.867925 0.716036 0.237727 3 6 0 0.634520 -0.673741 0.256515 4 6 0 1.705455 -1.556861 0.044640 5 6 0 2.991721 -1.059561 -0.173089 6 6 0 3.221397 0.320783 -0.184557 7 1 0 2.338950 2.281068 -0.005397 8 1 0 1.535260 -2.631714 0.054896 9 1 0 3.819429 -1.749095 -0.334567 10 1 0 4.225911 0.704390 -0.354080 11 6 0 -0.732325 -1.185511 0.516137 12 1 0 -0.978358 -1.109695 1.597529 13 6 0 -0.301684 1.645038 0.400911 14 1 0 -0.078155 2.690704 0.107930 15 1 0 -0.709156 1.638219 1.429836 16 1 0 -0.840156 -2.260055 0.280153 17 16 0 -2.003124 -0.270678 -0.455997 18 8 0 -3.169530 -0.259133 0.427745 19 8 0 -1.326159 1.268222 -0.526798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399931 0.000000 3 C 2.433358 1.409366 0.000000 4 C 2.800767 2.429979 1.404169 0.000000 5 C 2.421285 2.798575 2.426894 1.396136 0.000000 6 C 1.396784 2.423505 2.806342 2.424078 1.399368 7 H 1.089447 2.161562 3.421196 3.890182 3.407937 8 H 3.889045 3.418508 2.164634 1.088293 2.155208 9 H 3.407638 3.887900 3.413123 2.156303 1.089327 10 H 2.157846 3.409756 3.894889 3.409536 2.160441 11 C 3.786697 2.500838 1.482423 2.510574 3.789382 12 H 4.209285 2.931061 2.142370 3.132774 4.347313 13 C 2.530069 1.502551 2.504809 3.795747 4.300099 14 H 2.687188 2.193451 3.442307 4.607285 4.854647 15 H 3.227906 2.181452 2.920156 4.237647 4.852204 16 H 4.592321 3.431685 2.166015 2.651431 4.041027 17 S 4.442665 3.114126 2.761757 3.957077 5.064667 18 O 5.542878 4.157897 3.830407 5.059283 6.242011 19 O 3.528744 2.388182 2.868635 4.183099 4.918107 6 7 8 9 10 6 C 0.000000 7 H 2.157204 0.000000 8 H 3.408465 4.978452 0.000000 9 H 2.159755 4.306088 2.479542 0.000000 10 H 1.088550 2.483569 4.305398 2.487006 0.000000 11 C 4.288567 4.660675 2.728771 4.664739 5.377091 12 H 4.781217 5.007113 3.318815 5.211582 5.846717 13 C 3.809005 2.746373 4.667409 5.389308 4.685504 14 H 4.072974 2.454189 5.561839 5.924423 4.762760 15 H 4.448725 3.429883 5.015994 5.924112 5.330036 16 H 4.834552 5.550681 2.414845 4.727653 5.903831 17 S 5.264895 5.056486 4.284352 6.008543 6.305713 18 O 6.446329 6.081413 5.282349 7.186561 7.498811 19 O 4.657793 3.838065 4.871919 5.968102 5.583298 11 12 13 14 15 11 C 0.000000 12 H 1.111616 0.000000 13 C 2.865438 3.078691 0.000000 14 H 3.952165 4.179988 1.108701 0.000000 15 H 2.967968 2.766157 1.106692 1.803696 0.000000 16 H 1.105424 1.754397 3.943893 5.012018 4.066384 17 S 1.843066 2.443576 2.701695 3.576772 2.979027 18 O 2.608823 2.625469 3.442547 4.284905 3.264593 19 O 2.731511 3.207526 1.432544 1.995958 2.084708 16 17 18 19 16 H 0.000000 17 S 2.419098 0.000000 18 O 3.074322 1.463433 0.000000 19 O 3.651864 1.682708 2.577204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137347 0.6916145 0.5691612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610743117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841497576E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016234 -0.000007608 0.000113466 2 6 0.000009678 -0.000015370 -0.000053919 3 6 0.000001969 -0.000021571 -0.000123584 4 6 0.000062571 0.000019094 -0.000077543 5 6 0.000030733 0.000032983 0.000087886 6 6 0.000030429 0.000028900 0.000185403 7 1 -0.000005452 -0.000005209 0.000015910 8 1 0.000008799 0.000006897 -0.000013175 9 1 0.000001209 0.000005259 0.000012049 10 1 -0.000013085 -0.000002341 0.000029669 11 6 -0.000016599 -0.000106247 -0.000201204 12 1 0.000011456 -0.000027522 -0.000056112 13 6 -0.000024676 -0.000029796 -0.000135731 14 1 -0.000002001 -0.000004310 -0.000013777 15 1 -0.000005089 0.000001025 -0.000015508 16 1 0.000005168 0.000035616 -0.000028679 17 16 -0.000348609 0.000007537 0.000183690 18 8 0.000259939 0.000189271 0.000308557 19 8 0.000009792 -0.000106608 -0.000217399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348609 RMS 0.000100999 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061148382 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72375 # 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 2.160211 1.207004 0.022308 2 6 0 0.866877 0.714715 0.234595 3 6 0 0.634577 -0.675205 0.248595 4 6 0 1.707843 -1.556561 0.040123 5 6 0 2.995041 -1.057646 -0.167777 6 6 0 3.223694 0.322925 -0.173075 7 1 0 2.338131 2.281703 0.005746 8 1 0 1.538604 -2.631609 0.045832 9 1 0 3.824320 -1.745997 -0.326166 10 1 0 4.229029 0.707933 -0.334284 11 6 0 -0.731753 -1.191461 0.502793 12 1 0 -0.975598 -1.128647 1.585721 13 6 0 -0.303431 1.643661 0.392585 14 1 0 -0.079327 2.688655 0.097658 15 1 0 -0.713582 1.639289 1.420487 16 1 0 -0.837401 -2.263519 0.254478 17 16 0 -2.009354 -0.270446 -0.454163 18 8 0 -3.163126 -0.250388 0.446253 19 8 0 -1.325215 1.264039 -0.537045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400046 0.000000 3 C 2.433409 1.409269 0.000000 4 C 2.800402 2.429761 1.404332 0.000000 5 C 2.421098 2.798616 2.427224 1.396072 0.000000 6 C 1.396698 2.423692 2.806705 2.423990 1.399388 7 H 1.089453 2.161577 3.421167 3.889823 3.407770 8 H 3.888689 3.418294 2.164692 1.088302 2.155039 9 H 3.407478 3.887933 3.413415 2.156276 1.089320 10 H 2.157831 3.409946 3.895241 3.409471 2.160490 11 C 3.787739 2.502211 1.482564 2.509779 3.789006 12 H 4.211037 2.935685 2.141537 3.126154 4.341172 13 C 2.529290 1.502505 2.505541 3.796166 4.300114 14 H 2.686354 2.193283 3.442092 4.606424 4.853552 15 H 3.224975 2.181519 2.923653 4.240538 4.852826 16 H 4.591744 3.431449 2.165525 2.650284 4.039807 17 S 4.449175 3.117312 2.765515 3.964337 5.074020 18 O 5.535490 4.149356 3.826499 5.059384 6.241132 19 O 3.530485 2.387980 2.866824 4.181907 4.918454 6 7 8 9 10 6 C 0.000000 7 H 2.157084 0.000000 8 H 3.408330 4.978101 0.000000 9 H 2.159775 4.305960 2.479352 0.000000 10 H 1.088539 2.483519 4.305277 2.487092 0.000000 11 C 4.289024 4.661987 2.727152 4.663956 5.377523 12 H 4.778544 5.010750 3.309285 5.203426 5.843594 13 C 3.808533 2.744922 4.668111 5.389315 4.684775 14 H 4.071845 2.453194 5.561078 5.923193 4.761487 15 H 4.446841 3.424492 5.020217 5.924821 5.326917 16 H 4.833734 5.550218 2.413385 4.726163 5.902955 17 S 5.274078 5.062175 4.291048 6.018753 6.315776 18 O 6.442339 6.072015 5.285529 7.187341 7.494770 19 O 4.659479 3.840621 4.870038 5.968458 5.585695 11 12 13 14 15 11 C 0.000000 12 H 1.111818 0.000000 13 C 2.869412 3.092099 0.000000 14 H 3.955388 4.193976 1.108700 0.000000 15 H 2.975843 2.785216 1.106718 1.803698 0.000000 16 H 1.105499 1.754776 3.945916 5.012314 4.075146 17 S 1.842905 2.442598 2.700178 3.575722 2.973285 18 O 2.607756 2.618207 3.430475 4.274262 3.243498 19 O 2.731839 3.217657 1.432608 1.996150 2.084907 16 17 18 19 16 H 0.000000 17 S 2.418261 0.000000 18 O 3.081959 1.463673 0.000000 19 O 3.648032 1.682129 2.576487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163746 0.6910551 0.5687994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636090128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317413564E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018178 -0.000009566 0.000095346 2 6 0.000011408 -0.000012227 -0.000048048 3 6 0.000000922 -0.000018736 -0.000104827 4 6 0.000056245 0.000018544 -0.000064488 5 6 0.000021228 0.000027163 0.000077372 6 6 0.000022412 0.000023267 0.000158114 7 1 -0.000005431 -0.000005279 0.000013369 8 1 0.000008081 0.000006718 -0.000011005 9 1 -0.000000068 0.000004588 0.000010707 10 1 -0.000013969 -0.000003082 0.000025554 11 6 -0.000018554 -0.000093487 -0.000172016 12 1 0.000011201 -0.000023886 -0.000056445 13 6 -0.000019898 -0.000025140 -0.000116965 14 1 -0.000001694 -0.000004036 -0.000012054 15 1 -0.000003938 0.000001173 -0.000013508 16 1 0.000004654 0.000038808 -0.000023382 17 16 -0.000303419 0.000007883 0.000177578 18 8 0.000246715 0.000158280 0.000245620 19 8 0.000002282 -0.000090986 -0.000180922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303419 RMS 0.000087501 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073287048 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99305 # 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 2.160183 1.207358 0.028994 2 6 0 0.865769 0.713392 0.231346 3 6 0 0.634609 -0.676657 0.240645 4 6 0 1.710207 -1.556268 0.035747 5 6 0 2.998276 -1.055783 -0.162308 6 6 0 3.225848 0.324997 -0.161588 7 1 0 2.337164 2.282275 0.016680 8 1 0 1.541959 -2.631496 0.037015 9 1 0 3.829118 -1.742969 -0.317484 10 1 0 4.231942 0.711373 -0.314499 11 6 0 -0.731198 -1.197439 0.489222 12 1 0 -0.972840 -1.147987 1.573540 13 6 0 -0.305150 1.642362 0.384173 14 1 0 -0.080424 2.686625 0.087131 15 1 0 -0.717787 1.640605 1.411123 16 1 0 -0.834651 -2.266776 0.228239 17 16 0 -2.015501 -0.270153 -0.452250 18 8 0 -3.156337 -0.241765 0.464659 19 8 0 -1.324482 1.259954 -0.547088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400163 0.000000 3 C 2.433451 1.409169 0.000000 4 C 2.800027 2.429545 1.404497 0.000000 5 C 2.420909 2.798666 2.427557 1.396006 0.000000 6 C 1.396611 2.423886 2.807066 2.423895 1.399408 7 H 1.089459 2.161592 3.421130 3.889454 3.407600 8 H 3.888323 3.418080 2.164751 1.088312 2.154869 9 H 3.407318 3.887976 3.413710 2.156250 1.089312 10 H 2.157817 3.410143 3.895590 3.409401 2.160540 11 C 3.788792 2.503613 1.482711 2.508955 3.788606 12 H 4.212969 2.940527 2.140713 3.119334 4.334909 13 C 2.528487 1.502462 2.506311 3.796617 4.300146 14 H 2.685504 2.193109 3.441875 4.605555 4.852446 15 H 3.221909 2.181570 2.927234 4.243444 4.853383 16 H 4.591115 3.431157 2.165031 2.649184 4.038609 17 S 4.455443 3.120317 2.769193 3.971540 5.083231 18 O 5.527671 4.140542 3.822379 5.059163 6.239789 19 O 3.532354 2.387862 2.865138 4.180925 4.919037 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.408192 4.977741 0.000000 9 H 2.159796 4.305831 2.479162 0.000000 10 H 1.088528 2.483465 4.305153 2.487181 0.000000 11 C 4.289473 4.663320 2.725482 4.663138 5.377945 12 H 4.775911 5.014642 3.299382 5.195072 5.840519 13 C 3.808051 2.743421 4.668853 5.389337 4.684025 14 H 4.070698 2.452181 5.560310 5.921953 4.760192 15 H 4.444829 3.418908 5.024487 5.925453 5.323632 16 H 4.832898 5.549688 2.412024 4.724714 5.902059 17 S 5.283032 5.067591 4.297771 6.028840 6.325576 18 O 6.437832 6.062179 5.288447 7.187623 7.490142 19 O 4.661357 3.843257 4.868371 5.969074 5.588281 11 12 13 14 15 11 C 0.000000 12 H 1.112017 0.000000 13 C 2.873504 3.105874 0.000000 14 H 3.958679 4.208333 1.108702 0.000000 15 H 2.984054 2.804938 1.106751 1.803703 0.000000 16 H 1.105575 1.755170 3.947917 5.012480 4.084177 17 S 1.842732 2.441630 2.698633 3.574632 2.967696 18 O 2.606763 2.611228 3.418432 4.263711 3.222676 19 O 2.732161 3.227831 1.432663 1.996323 2.085082 16 17 18 19 16 H 0.000000 17 S 2.417432 0.000000 18 O 3.089788 1.463911 0.000000 19 O 3.644021 1.681585 2.575750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186890 0.6905409 0.5684721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668132516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717992097E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019485 -0.000011247 0.000078071 2 6 0.000013335 -0.000009127 -0.000041808 3 6 -0.000000034 -0.000016080 -0.000086334 4 6 0.000050067 0.000018022 -0.000052206 5 6 0.000012267 0.000021623 0.000066514 6 6 0.000015192 0.000018098 0.000131390 7 1 -0.000005340 -0.000005305 0.000010942 8 1 0.000007355 0.000006518 -0.000008962 9 1 -0.000001302 0.000003959 0.000009299 10 1 -0.000014729 -0.000003750 0.000021548 11 6 -0.000020419 -0.000080943 -0.000142671 12 1 0.000010969 -0.000020139 -0.000056849 13 6 -0.000015354 -0.000020861 -0.000098261 14 1 -0.000001424 -0.000003791 -0.000010269 15 1 -0.000002881 0.000001228 -0.000011574 16 1 0.000004158 0.000042055 -0.000017913 17 16 -0.000259981 0.000007511 0.000170734 18 8 0.000231406 0.000128412 0.000184834 19 8 -0.000003800 -0.000076183 -0.000146484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259981 RMS 0.000074687 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089874124 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26236 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 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 2.180734 1.198918 -0.125802 2 6 0 0.934190 0.819717 0.535344 3 6 0 0.632012 -0.606642 0.667639 4 6 0 1.614116 -1.555131 0.141597 5 6 0 2.765956 -1.139671 -0.433587 6 6 0 3.058458 0.273276 -0.575674 7 1 0 2.377995 2.266485 -0.230786 8 1 0 1.384862 -2.614258 0.252798 9 1 0 3.505593 -1.848009 -0.807124 10 1 0 3.995329 0.552841 -1.052443 11 6 0 -0.573470 -1.047375 1.138048 12 1 0 -1.201692 -0.464814 1.803808 13 6 0 0.020995 1.772270 0.884852 14 1 0 0.134658 2.813522 0.607929 15 1 0 -0.820979 1.595801 1.544134 16 1 0 -0.834490 -2.097666 1.157298 17 16 0 -1.942507 -0.165595 -0.591624 18 8 0 -3.208461 -0.652926 -0.150318 19 8 0 -1.424138 1.184630 -0.548329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461089 0.000000 3 C 2.507616 1.464006 0.000000 4 C 2.824419 2.501447 1.463175 0.000000 5 C 2.430270 2.851911 2.459784 1.352841 0.000000 6 C 1.352625 2.458754 2.864912 2.437965 1.449884 7 H 1.090703 2.182811 3.480012 3.914962 3.434172 8 H 3.913702 3.474928 2.183895 1.089346 2.133766 9 H 3.391639 3.940951 3.460258 2.136243 1.090108 10 H 2.137483 3.458737 3.951580 3.396977 2.181498 11 C 3.772107 2.474333 1.367010 2.456881 3.691927 12 H 4.234643 2.796607 2.161820 3.446812 4.604737 13 C 2.452474 1.365078 2.465714 3.763251 4.213371 14 H 2.707717 2.149367 3.456653 4.635881 4.861709 15 H 3.457814 2.168082 2.780320 4.221986 4.925473 16 H 4.648160 3.467878 2.147917 2.705858 4.051159 17 S 4.368067 3.242883 2.899727 3.888186 4.810762 18 O 5.698539 4.449760 3.926885 4.914919 6.000902 19 O 3.629578 2.620920 2.985798 4.148889 4.792957 6 7 8 9 10 6 C 0.000000 7 H 2.134211 0.000000 8 H 3.438771 5.004180 0.000000 9 H 2.180218 4.304962 2.491601 0.000000 10 H 1.087747 2.495488 4.306821 2.462540 0.000000 11 C 4.227512 4.643977 2.659672 4.589495 5.313461 12 H 4.935138 4.941024 3.703512 5.557763 6.016877 13 C 3.688672 2.654119 4.636945 5.302040 4.586442 14 H 4.049983 2.456675 5.581212 5.924141 4.772032 15 H 4.614399 3.719353 4.925229 6.008949 5.570170 16 H 4.876433 5.593983 2.451634 4.770493 5.935932 17 S 5.020211 4.971113 4.216680 5.706028 5.998867 18 O 6.349255 6.303803 5.010782 6.851141 7.359503 19 O 4.574383 3.965786 4.792060 5.793628 5.479408 11 12 13 14 15 11 C 0.000000 12 H 1.085024 0.000000 13 C 2.892732 2.709979 0.000000 14 H 3.960934 3.736769 1.083426 0.000000 15 H 2.685619 2.111518 1.083842 1.809023 0.000000 16 H 1.082410 1.794162 3.972718 5.035953 3.713694 17 S 2.375619 2.525161 3.129001 3.824746 2.986939 18 O 2.959502 2.807333 4.169237 4.875207 3.691614 19 O 2.923928 2.881440 2.118428 2.533785 2.216137 16 17 18 19 16 H 0.000000 17 S 2.831842 0.000000 18 O 3.071298 1.426492 0.000000 19 O 3.745707 1.446959 2.592071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974278 0.6882005 0.5905254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634118955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= -0.008559 0.007191 0.006253 Rot= 0.999979 0.005724 -0.002460 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387067265132E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 0.000121611 0.000082773 0.000062535 2 6 0.000494728 -0.000080737 0.000209550 3 6 0.000391422 0.000075098 0.000132874 4 6 -0.000057885 -0.000053327 -0.000014830 5 6 0.000079187 0.000010974 -0.000124523 6 6 0.000091480 -0.000132367 -0.000126502 7 1 0.000022700 0.000002175 -0.000011752 8 1 0.000000570 -0.000007203 -0.000016702 9 1 -0.000001395 -0.000001468 -0.000015782 10 1 -0.000001597 -0.000012249 -0.000024774 11 6 0.000563268 -0.000324756 0.001382301 12 1 0.000081192 -0.000062672 -0.000020913 13 6 0.000904147 0.000627037 0.001393895 14 1 0.000210287 0.000052113 0.000269737 15 1 0.000165893 0.000089637 -0.000068793 16 1 0.000087838 -0.000032372 0.000155844 17 16 -0.001739614 0.000007594 -0.001564766 18 8 -0.000159999 -0.000419602 -0.000114586 19 8 -0.001253832 0.000179355 -0.001502816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739614 RMS 0.000526705 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 = 0.000004186 at pt 20 Maximum DWI gradient std dev = 0.076841981 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.183818 1.199197 -0.125863 2 6 0 0.936454 0.822292 0.538835 3 6 0 0.632798 -0.607441 0.670716 4 6 0 1.614964 -1.555850 0.140526 5 6 0 2.765807 -1.140774 -0.434679 6 6 0 3.059085 0.273327 -0.576911 7 1 0 2.381223 2.266723 -0.231448 8 1 0 1.384853 -2.614940 0.250985 9 1 0 3.505367 -1.848526 -0.809333 10 1 0 3.995458 0.551375 -1.055696 11 6 0 -0.563200 -1.050611 1.152850 12 1 0 -1.201347 -0.462374 1.803286 13 6 0 0.036210 1.777386 0.900075 14 1 0 0.157225 2.820808 0.635659 15 1 0 -0.819829 1.598886 1.539565 16 1 0 -0.825313 -2.100410 1.173868 17 16 0 -1.949346 -0.164025 -0.598222 18 8 0 -3.209896 -0.656672 -0.151360 19 8 0 -1.436040 1.183134 -0.560926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462805 0.000000 3 C 2.510806 1.467562 0.000000 4 C 2.825746 2.504913 1.464661 0.000000 5 C 2.430955 2.854451 2.460908 1.351883 0.000000 6 C 1.351582 2.460044 2.866914 2.438460 1.451179 7 H 1.090746 2.183363 3.483060 3.916322 3.435148 8 H 3.915099 3.478288 2.184448 1.089414 2.133151 9 H 3.391495 3.943367 3.461573 2.135770 1.090059 10 H 2.136891 3.460265 3.953585 3.396777 2.181988 11 C 3.773970 2.476639 1.363548 2.454479 3.689264 12 H 4.235773 2.796318 2.160520 3.448488 4.605108 13 C 2.449300 1.361300 2.468992 3.765613 4.212828 14 H 2.704925 2.147239 3.461256 4.639536 4.862556 15 H 3.457643 2.165430 2.780810 4.223492 4.925460 16 H 4.650976 3.471208 2.146673 2.705419 4.050243 17 S 4.377733 3.254776 2.911064 3.897080 4.818034 18 O 5.704126 4.455999 3.929953 4.916604 6.001971 19 O 3.645944 2.639775 3.000532 4.159651 4.803333 6 7 8 9 10 6 C 0.000000 7 H 2.133652 0.000000 8 H 3.439556 5.005609 0.000000 9 H 2.180698 4.304988 2.491635 0.000000 10 H 1.087814 2.495508 4.306764 2.461789 0.000000 11 C 4.226800 4.646570 2.656200 4.586946 5.312758 12 H 4.935370 4.941955 3.705618 5.558808 6.017329 13 C 3.685303 2.649317 4.640332 5.301355 4.582989 14 H 4.047318 2.450521 5.585911 5.924587 4.768967 15 H 4.613301 3.718766 4.927209 6.009100 5.569528 16 H 4.877336 5.597199 2.449753 4.769835 5.936561 17 S 5.027536 4.979647 4.224337 5.712793 6.005146 18 O 6.351859 6.309775 5.010830 6.851876 7.361680 19 O 4.586301 3.981735 4.800209 5.802600 5.490455 11 12 13 14 15 11 C 0.000000 12 H 1.084583 0.000000 13 C 2.901853 2.713644 0.000000 14 H 3.971697 3.740101 1.083185 0.000000 15 H 2.689840 2.112794 1.083334 1.806868 0.000000 16 H 1.082231 1.794639 3.981770 5.047122 3.717332 17 S 2.402850 2.532935 3.155378 3.856077 2.992290 18 O 2.976768 2.809389 4.191343 4.904056 3.695834 19 O 2.947625 2.890031 2.157587 2.579202 2.228145 16 17 18 19 16 H 0.000000 17 S 2.855406 0.000000 18 O 3.086559 1.425262 0.000000 19 O 3.763530 1.442120 2.588280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829708 0.6852970 0.5889709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804527502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422733484862E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333199 0.000067047 0.000062840 2 6 0.000533950 0.000120357 0.000422127 3 6 0.000353129 0.000025417 0.000338190 4 6 0.000022617 -0.000080407 -0.000084746 5 6 0.000042932 -0.000073895 -0.000187562 6 6 0.000119304 -0.000099784 -0.000188460 7 1 0.000038687 0.000001842 -0.000009159 8 1 -0.000000548 -0.000007793 -0.000022940 9 1 -0.000004294 -0.000005102 -0.000028186 10 1 -0.000001061 -0.000018474 -0.000038899 11 6 0.001162234 -0.000416458 0.002058128 12 1 0.000065542 -0.000028233 -0.000001415 13 6 0.001747278 0.000803055 0.002080698 14 1 0.000284758 0.000047174 0.000368514 15 1 0.000129830 0.000087251 -0.000062750 16 1 0.000125084 -0.000038208 0.000224371 17 16 -0.002642953 0.000337998 -0.002441838 18 8 -0.000258185 -0.000714267 -0.000191853 19 8 -0.002051504 -0.000007517 -0.002297060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642953 RMS 0.000818925 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039193477 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 2.187057 1.199392 -0.125636 2 6 0 0.939143 0.824619 0.542457 3 6 0 0.633987 -0.607966 0.673861 4 6 0 1.615771 -1.556434 0.139552 5 6 0 2.765689 -1.141833 -0.435982 6 6 0 3.059828 0.273186 -0.578249 7 1 0 2.384743 2.266843 -0.231811 8 1 0 1.384694 -2.615466 0.249119 9 1 0 3.504881 -1.849176 -0.811992 10 1 0 3.995554 0.549839 -1.059243 11 6 0 -0.553082 -1.053358 1.167720 12 1 0 -1.199969 -0.460103 1.804143 13 6 0 0.050929 1.782219 0.915080 14 1 0 0.180222 2.827699 0.663944 15 1 0 -0.817574 1.602385 1.536453 16 1 0 -0.815448 -2.102868 1.191569 17 16 0 -1.956494 -0.162529 -0.605003 18 8 0 -3.211460 -0.660852 -0.152421 19 8 0 -1.447723 1.182121 -0.573485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464271 0.000000 3 C 2.513516 1.470608 0.000000 4 C 2.826883 2.507902 1.465939 0.000000 5 C 2.431555 2.856667 2.461893 1.351090 0.000000 6 C 1.350720 2.461171 2.868608 2.438862 1.452252 7 H 1.090782 2.183863 3.485673 3.917484 3.435968 8 H 3.916295 3.481200 2.184954 1.089472 2.132629 9 H 3.391388 3.945469 3.462715 2.135385 1.090011 10 H 2.136399 3.461588 3.955287 3.396595 2.182378 11 C 3.775713 2.478808 1.360663 2.452374 3.686994 12 H 4.236734 2.796098 2.159351 3.449811 4.605362 13 C 2.446594 1.358223 2.472069 3.767861 4.212525 14 H 2.702260 2.145472 3.465515 4.642889 4.863297 15 H 3.457275 2.163101 2.781501 4.225002 4.925546 16 H 4.653491 3.474208 2.145603 2.704839 4.049327 17 S 4.387897 3.267391 2.923098 3.906202 4.825621 18 O 5.710097 4.462845 3.933573 4.918280 6.003171 19 O 3.662307 2.658997 3.015593 4.170504 4.813783 6 7 8 9 10 6 C 0.000000 7 H 2.133173 0.000000 8 H 3.440192 5.006829 0.000000 9 H 2.181085 4.304990 2.491656 0.000000 10 H 1.087876 2.495488 4.306687 2.461131 0.000000 11 C 4.226256 4.649004 2.653108 4.584719 5.312221 12 H 4.935522 4.942824 3.707313 5.559613 6.017675 13 C 3.682483 2.645167 4.643497 5.300905 4.580041 14 H 4.044837 2.444759 5.590248 5.924939 4.766002 15 H 4.612264 3.717943 4.929248 6.009334 5.568814 16 H 4.878078 5.600144 2.447773 4.769052 5.937065 17 S 5.035281 4.988734 4.232016 5.719637 6.011712 18 O 6.354747 6.316264 5.010627 6.852473 7.364044 19 O 4.598282 3.997644 4.808423 5.811534 5.501363 11 12 13 14 15 11 C 0.000000 12 H 1.084181 0.000000 13 C 2.910181 2.717202 0.000000 14 H 3.981725 3.743611 1.082966 0.000000 15 H 2.694234 2.114650 1.082932 1.805066 0.000000 16 H 1.082070 1.794932 3.990107 5.057691 3.721270 17 S 2.430162 2.542609 3.181579 3.888090 2.999649 18 O 2.993961 2.813278 4.213233 4.933553 3.702057 19 O 2.971455 2.900241 2.195883 2.624759 2.241774 16 17 18 19 16 H 0.000000 17 S 2.880030 0.000000 18 O 3.102675 1.424112 0.000000 19 O 3.782372 1.438028 2.585462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685468 0.6822960 0.5873722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1905022823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470382399982E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 0.000471579 0.000048074 0.000109979 2 6 0.000627499 0.000191183 0.000556037 3 6 0.000397053 0.000034167 0.000456214 4 6 0.000058551 -0.000075316 -0.000106679 5 6 0.000030758 -0.000112531 -0.000254430 6 6 0.000154301 -0.000113732 -0.000238636 7 1 0.000051407 0.000000180 -0.000003783 8 1 -0.000003058 -0.000006196 -0.000027142 9 1 -0.000009138 -0.000008890 -0.000040700 10 1 -0.000001295 -0.000022821 -0.000050491 11 6 0.001455156 -0.000391137 0.002442089 12 1 0.000072272 -0.000012430 0.000022575 13 6 0.002114996 0.000856378 0.002419270 14 1 0.000329229 0.000044372 0.000427288 15 1 0.000128792 0.000088787 -0.000041948 16 1 0.000151979 -0.000034714 0.000272729 17 16 -0.003258168 0.000467048 -0.002988513 18 8 -0.000339471 -0.000963417 -0.000237200 19 8 -0.002432441 0.000010993 -0.002716659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258168 RMS 0.000986073 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021771391 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # 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 2.190546 1.199484 -0.125052 2 6 0 0.942318 0.826722 0.546262 3 6 0 0.635610 -0.608204 0.677136 4 6 0 1.616551 -1.556872 0.138680 5 6 0 2.765579 -1.142873 -0.437556 6 6 0 3.060716 0.272841 -0.579707 7 1 0 2.388700 2.266830 -0.231703 8 1 0 1.384366 -2.615817 0.247221 9 1 0 3.504062 -1.849998 -0.815232 10 1 0 3.995643 0.548201 -1.063112 11 6 0 -0.543106 -1.055461 1.182652 12 1 0 -1.197523 -0.457726 1.806375 13 6 0 0.065102 1.786665 0.929798 14 1 0 0.203240 2.834037 0.692414 15 1 0 -0.814190 1.606042 1.534936 16 1 0 -0.805068 -2.104823 1.210304 17 16 0 -1.963996 -0.161070 -0.611978 18 8 0 -3.213144 -0.665575 -0.153529 19 8 0 -1.459202 1.181589 -0.585956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465499 0.000000 3 C 2.515764 1.473163 0.000000 4 C 2.827813 2.510425 1.467021 0.000000 5 C 2.432069 2.858580 2.462758 1.350448 0.000000 6 C 1.350028 2.462153 2.870023 2.439169 1.453120 7 H 1.090810 2.184299 3.487855 3.918431 3.436639 8 H 3.917274 3.483662 2.185399 1.089520 2.132190 9 H 3.391315 3.947281 3.463702 2.135081 1.089965 10 H 2.136001 3.462723 3.956710 3.396427 2.182684 11 C 3.777264 2.480744 1.358292 2.450593 3.685120 12 H 4.237424 2.795820 2.158286 3.450846 4.605521 13 C 2.444382 1.355766 2.474816 3.769895 4.212414 14 H 2.699888 2.144041 3.469323 4.645875 4.863972 15 H 3.456774 2.161050 2.782198 4.226352 4.925647 16 H 4.655677 3.476819 2.144689 2.704231 4.048495 17 S 4.398684 3.280841 2.935932 3.915618 4.833554 18 O 5.716566 4.470406 3.937792 4.919934 6.004467 19 O 3.678779 2.678646 3.031006 4.181450 4.824305 6 7 8 9 10 6 C 0.000000 7 H 2.132769 0.000000 8 H 3.440683 5.007824 0.000000 9 H 2.181393 4.304976 2.491665 0.000000 10 H 1.087930 2.495434 4.306594 2.460581 0.000000 11 C 4.225852 4.651184 2.650450 4.582837 5.311820 12 H 4.935555 4.943477 3.708700 5.560228 6.017874 13 C 3.680213 2.641733 4.646312 5.300651 4.577624 14 H 4.042670 2.439662 5.594118 5.925252 4.763322 15 H 4.611294 3.717010 4.931120 6.009559 5.568067 16 H 4.878700 5.602758 2.445866 4.768263 5.937490 17 S 5.043515 4.998527 4.239756 5.726556 6.018628 18 O 6.357953 6.323431 5.010104 6.852851 7.366628 19 O 4.610370 4.013676 4.816674 5.820402 5.512185 11 12 13 14 15 11 C 0.000000 12 H 1.083780 0.000000 13 C 2.917454 2.720276 0.000000 14 H 3.990684 3.746832 1.082784 0.000000 15 H 2.698368 2.116545 1.082576 1.803601 0.000000 16 H 1.081919 1.795062 3.997444 5.067271 3.725049 17 S 2.457552 2.554196 3.207488 3.920334 3.008983 18 O 3.011063 2.819070 4.234852 4.963324 3.710274 19 O 2.995263 2.911886 2.233188 2.669930 2.257074 16 17 18 19 16 H 0.000000 17 S 2.905512 0.000000 18 O 3.119344 1.423050 0.000000 19 O 3.801966 1.434653 2.583664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542320 0.6791876 0.5857272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948423103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523970191341E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571255 0.000025249 0.000166878 2 6 0.000703584 0.000221093 0.000642329 3 6 0.000441929 0.000057105 0.000535293 4 6 0.000077810 -0.000057308 -0.000108146 5 6 0.000016631 -0.000134861 -0.000314131 6 6 0.000182612 -0.000132403 -0.000271139 7 1 0.000061529 -0.000001774 0.000004209 8 1 -0.000005840 -0.000003609 -0.000028527 9 1 -0.000014976 -0.000012136 -0.000051929 10 1 -0.000001250 -0.000025642 -0.000057812 11 6 0.001584972 -0.000300655 0.002594464 12 1 0.000079379 0.000001474 0.000045760 13 6 0.002242293 0.000824236 0.002521700 14 1 0.000341366 0.000033714 0.000445200 15 1 0.000127662 0.000085482 -0.000015257 16 1 0.000165587 -0.000025752 0.000297713 17 16 -0.003611623 0.000539698 -0.003265302 18 8 -0.000383738 -0.001149290 -0.000266815 19 8 -0.002579182 0.000055380 -0.002874489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611623 RMS 0.001062850 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015076503 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # 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 2.194322 1.199483 -0.124110 2 6 0 0.945966 0.828651 0.550276 3 6 0 0.637641 -0.608177 0.680593 4 6 0 1.617307 -1.557175 0.137911 5 6 0 2.765435 -1.143914 -0.439420 6 6 0 3.061744 0.272313 -0.581274 7 1 0 2.393155 2.266696 -0.231039 8 1 0 1.383871 -2.615999 0.245342 9 1 0 3.502867 -1.850992 -0.819103 10 1 0 3.995755 0.546447 -1.067249 11 6 0 -0.533262 -1.056892 1.197562 12 1 0 -1.194144 -0.455092 1.809779 13 6 0 0.078790 1.790713 0.944204 14 1 0 0.225892 2.839723 0.720572 15 1 0 -0.809796 1.609695 1.534923 16 1 0 -0.794390 -2.106188 1.229739 17 16 0 -1.971825 -0.159613 -0.619112 18 8 0 -3.214904 -0.670827 -0.154701 19 8 0 -1.470542 1.181428 -0.598311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466529 0.000000 3 C 2.517625 1.475303 0.000000 4 C 2.828562 2.512550 1.467940 0.000000 5 C 2.432508 2.860241 2.463524 1.349923 0.000000 6 C 1.349468 2.463014 2.871210 2.439396 1.453829 7 H 1.090831 2.184671 3.489670 3.919191 3.437190 8 H 3.918064 3.485736 2.185784 1.089560 2.131819 9 H 3.391269 3.948852 3.464563 2.134839 1.089920 10 H 2.135679 3.463703 3.957908 3.396270 2.182928 11 C 3.778593 2.482411 1.356325 2.449100 3.683569 12 H 4.237836 2.795427 2.157298 3.451665 4.605610 13 C 2.442606 1.353786 2.477192 3.771671 4.212423 14 H 2.697887 2.142877 3.472629 4.648467 4.864589 15 H 3.456211 2.159226 2.782788 4.227475 4.925715 16 H 4.657550 3.479049 2.143901 2.703662 4.047767 17 S 4.410097 3.295093 2.949535 3.925320 4.841774 18 O 5.723524 4.478645 3.942556 4.921534 6.005775 19 O 3.695460 2.698743 3.046755 4.192468 4.834869 6 7 8 9 10 6 C 0.000000 7 H 2.132426 0.000000 8 H 3.441060 5.008623 0.000000 9 H 2.181645 4.304955 2.491670 0.000000 10 H 1.087978 2.495361 4.306494 2.460128 0.000000 11 C 4.225531 4.653070 2.648195 4.581252 5.311502 12 H 4.935468 4.943864 3.709872 5.560708 6.017925 13 C 3.678402 2.638947 4.648737 5.300526 4.575669 14 H 4.040849 2.435355 5.597469 5.925536 4.761017 15 H 4.610391 3.716069 4.932716 6.009730 5.567325 16 H 4.879222 5.605036 2.444129 4.767525 5.937854 17 S 5.052209 5.009055 4.247565 5.733500 6.025890 18 O 6.361430 6.331287 5.009238 6.852931 7.369403 19 O 4.622597 4.029994 4.824923 5.829162 5.522998 11 12 13 14 15 11 C 0.000000 12 H 1.083392 0.000000 13 C 2.923637 2.722723 0.000000 14 H 3.998430 3.749491 1.082623 0.000000 15 H 2.702031 2.118164 1.082267 1.802439 0.000000 16 H 1.081778 1.795095 4.003724 5.075654 3.728426 17 S 2.484930 2.567413 3.233071 3.952307 3.020038 18 O 3.028013 2.826516 4.256194 4.992909 3.720236 19 O 3.018895 2.924635 2.269584 2.714274 2.273914 16 17 18 19 16 H 0.000000 17 S 2.931511 0.000000 18 O 3.136211 1.422063 0.000000 19 O 3.821958 1.431820 2.582719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401107 0.6759855 0.5840438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3965090194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579518941908E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-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 0.000641457 0.000003915 0.000223425 2 6 0.000762659 0.000226619 0.000694444 3 6 0.000483310 0.000084710 0.000587840 4 6 0.000085981 -0.000035688 -0.000097164 5 6 -0.000000826 -0.000146763 -0.000365344 6 6 0.000203848 -0.000150667 -0.000288903 7 1 0.000069624 -0.000003598 0.000013352 8 1 -0.000008411 -0.000000860 -0.000027825 9 1 -0.000021172 -0.000014654 -0.000061654 10 1 -0.000000827 -0.000027440 -0.000061460 11 6 0.001606252 -0.000183060 0.002592927 12 1 0.000085399 0.000013421 0.000064430 13 6 0.002223030 0.000747842 0.002478152 14 1 0.000331776 0.000022027 0.000434337 15 1 0.000126712 0.000078810 0.000011095 16 1 0.000168410 -0.000014259 0.000304130 17 16 -0.003773629 0.000574553 -0.003351180 18 8 -0.000397567 -0.001277807 -0.000286393 19 8 -0.002586023 0.000102899 -0.002864210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773629 RMS 0.001080186 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754871 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34621 # 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 2.198419 1.199396 -0.122810 2 6 0 0.950083 0.830446 0.554525 3 6 0 0.640067 -0.607906 0.684280 4 6 0 1.618045 -1.557358 0.137251 5 6 0 2.765218 -1.144970 -0.441594 6 6 0 3.062911 0.271616 -0.582939 7 1 0 2.398164 2.266452 -0.229752 8 1 0 1.383217 -2.616025 0.243523 9 1 0 3.501254 -1.852155 -0.823655 10 1 0 3.995917 0.544561 -1.071596 11 6 0 -0.523554 -1.057641 1.212371 12 1 0 -1.189946 -0.452092 1.814183 13 6 0 0.092046 1.794371 0.958274 14 1 0 0.247880 2.844731 0.747999 15 1 0 -0.804485 1.613230 1.536327 16 1 0 -0.783619 -2.106899 1.249552 17 16 0 -1.979958 -0.158139 -0.626370 18 8 0 -3.216701 -0.676598 -0.155951 19 8 0 -1.481811 1.181563 -0.610521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467395 0.000000 3 C 2.519166 1.477093 0.000000 4 C 2.829162 2.514339 1.468721 0.000000 5 C 2.432886 2.861684 2.464203 1.349493 0.000000 6 C 1.349015 2.463769 2.872207 2.439560 1.454412 7 H 1.090845 2.184981 3.491174 3.919796 3.437646 8 H 3.918698 3.487477 2.186111 1.089594 2.131505 9 H 3.391243 3.950216 3.465316 2.134648 1.089877 10 H 2.135416 3.464550 3.958915 3.396123 2.183126 11 C 3.779691 2.483796 1.354679 2.447866 3.682288 12 H 4.237968 2.794882 2.156365 3.452322 4.605641 13 C 2.441218 1.352180 2.479180 3.773174 4.212506 14 H 2.696301 2.141930 3.475424 4.650673 4.865166 15 H 3.455637 2.157590 2.783192 4.228320 4.925710 16 H 4.659132 3.480917 2.143221 2.703183 4.047163 17 S 4.422138 3.310129 2.963887 3.935296 4.850223 18 O 5.730966 4.487544 3.947831 4.923055 6.007022 19 O 3.712449 2.719324 3.062855 4.203565 4.845467 6 7 8 9 10 6 C 0.000000 7 H 2.132135 0.000000 8 H 3.441349 5.009261 0.000000 9 H 2.181856 4.304934 2.491675 0.000000 10 H 1.088019 2.495281 4.306396 2.459759 0.000000 11 C 4.225256 4.654648 2.646319 4.579928 5.311231 12 H 4.935255 4.943955 3.710896 5.561091 6.017825 13 C 3.676977 2.636750 4.650762 5.300484 4.574124 14 H 4.039396 2.431898 5.600299 5.925815 4.759148 15 H 4.609552 3.715198 4.933962 6.009809 5.566613 16 H 4.879667 5.606985 2.442639 4.766888 5.938176 17 S 5.061334 5.020349 4.255451 5.740409 6.033497 18 O 6.365135 6.339850 5.008013 6.852640 7.372346 19 O 4.635004 4.046749 4.833162 5.837792 5.533883 11 12 13 14 15 11 C 0.000000 12 H 1.083026 0.000000 13 C 2.928737 2.724459 0.000000 14 H 4.004904 3.751417 1.082477 0.000000 15 H 2.705073 2.119277 1.082001 1.801535 0.000000 16 H 1.081646 1.795076 4.008932 5.082734 3.731224 17 S 2.512207 2.582020 3.258311 3.983639 3.032613 18 O 3.044755 2.835413 4.277265 5.021972 3.731742 19 O 3.042240 2.938231 2.305142 2.757451 2.292174 16 17 18 19 16 H 0.000000 17 S 2.957698 0.000000 18 O 3.152949 1.421136 0.000000 19 O 3.842047 1.429407 2.582487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262360 0.6727018 0.5823261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975616042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634508050604E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689259 -0.000013955 0.000273495 2 6 0.000803899 0.000220063 0.000722220 3 6 0.000516567 0.000110292 0.000621995 4 6 0.000087629 -0.000015533 -0.000079538 5 6 -0.000021490 -0.000152368 -0.000406796 6 6 0.000217908 -0.000165219 -0.000294582 7 1 0.000075963 -0.000005145 0.000022511 8 1 -0.000010525 0.000001621 -0.000025689 9 1 -0.000027272 -0.000016361 -0.000069685 10 1 -0.000000095 -0.000028505 -0.000062170 11 6 0.001559671 -0.000062760 0.002492109 12 1 0.000089131 0.000023594 0.000077710 13 6 0.002122167 0.000654350 0.002347883 14 1 0.000308964 0.000012145 0.000404813 15 1 0.000124489 0.000070088 0.000034116 16 1 0.000163080 -0.000002421 0.000296538 17 16 -0.003795981 0.000583882 -0.003306059 18 8 -0.000388339 -0.001355774 -0.000299086 19 8 -0.002515027 0.000142007 -0.002749785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795981 RMS 0.001059477 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= -0.0000085761 Current lowest Hessian eigenvalue = 0.0000446074 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61548 # 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 2.202861 1.199235 -0.121150 2 6 0 0.954667 0.832143 0.559027 3 6 0 0.642878 -0.607412 0.688234 4 6 0 1.618766 -1.557437 0.136706 5 6 0 2.764894 -1.146052 -0.444090 6 6 0 3.064210 0.270762 -0.584686 7 1 0 2.403775 2.266110 -0.227794 8 1 0 1.382411 -2.615910 0.241803 9 1 0 3.499185 -1.853482 -0.828929 10 1 0 3.996153 0.542528 -1.076103 11 6 0 -0.513995 -1.057720 1.227004 12 1 0 -1.185033 -0.448664 1.819428 13 6 0 0.104919 1.797670 0.971983 14 1 0 0.269002 2.849090 0.774360 15 1 0 -0.798345 1.616577 1.539040 16 1 0 -0.772940 -2.106928 1.269437 17 16 0 -1.988363 -0.156642 -0.633722 18 8 0 -3.218502 -0.682867 -0.157292 19 8 0 -1.493078 1.181941 -0.622559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468123 0.000000 3 C 2.520441 1.478589 0.000000 4 C 2.829646 2.515844 1.469383 0.000000 5 C 2.433217 2.862939 2.464801 1.349137 0.000000 6 C 1.348647 2.464427 2.873041 2.439678 1.454895 7 H 1.090854 2.185238 3.492420 3.920282 3.438029 8 H 3.919210 3.488935 2.186384 1.089621 2.131241 9 H 3.391236 3.951401 3.465972 2.134495 1.089835 10 H 2.135203 3.465279 3.959760 3.395987 2.183287 11 C 3.780565 2.484903 1.353294 2.446862 3.681232 12 H 4.237835 2.794171 2.155472 3.452857 4.605626 13 C 2.440169 1.350869 2.480793 3.774408 4.212627 14 H 2.695139 2.141164 3.477731 4.652520 4.865723 15 H 3.455090 2.156111 2.783365 4.228868 4.925606 16 H 4.660455 3.482448 2.142635 2.702827 4.046693 17 S 4.434805 3.325924 2.978958 3.945524 4.858842 18 O 5.738884 4.497077 3.953588 4.924476 6.008146 19 O 3.729836 2.740430 3.079329 4.214765 4.856102 6 7 8 9 10 6 C 0.000000 7 H 2.131891 0.000000 8 H 3.441571 5.009773 0.000000 9 H 2.182034 4.304919 2.491685 0.000000 10 H 1.088055 2.495201 4.306304 2.459458 0.000000 11 C 4.225001 4.655928 2.644793 4.578832 5.310981 12 H 4.934917 4.943750 3.711823 5.561404 6.017578 13 C 3.675876 2.635078 4.652402 5.300493 4.572934 14 H 4.038313 2.429287 5.602636 5.926112 4.757741 15 H 4.608770 3.714454 4.934822 6.009771 5.565947 16 H 4.880052 5.608626 2.441441 4.766385 5.938469 17 S 5.070855 5.032433 4.263410 5.747221 6.041438 18 O 6.369030 6.349129 5.006429 6.851916 7.375436 19 O 4.647640 4.064078 4.841408 5.846287 5.544926 11 12 13 14 15 11 C 0.000000 12 H 1.082686 0.000000 13 C 2.932805 2.725465 0.000000 14 H 4.010129 3.752541 1.082341 0.000000 15 H 2.707413 2.119755 1.081775 1.800848 0.000000 16 H 1.081522 1.795035 4.013104 5.088503 3.733339 17 S 2.539292 2.597799 3.283208 4.014078 3.046530 18 O 3.061233 2.845570 4.298076 5.050285 3.744615 19 O 3.065219 2.952468 2.339932 2.799232 2.311726 16 17 18 19 16 H 0.000000 17 S 2.983769 0.000000 18 O 3.169271 1.420260 0.000000 19 O 3.861982 1.427318 2.582841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126398 0.6693483 0.5805762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994436732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687409176226E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719232 -0.000028026 0.000314439 2 6 0.000828266 0.000207956 0.000732129 3 6 0.000540024 0.000130983 0.000641716 4 6 0.000085558 0.000001111 -0.000059032 5 6 -0.000043756 -0.000153929 -0.000437761 6 6 0.000225436 -0.000175156 -0.000290860 7 1 0.000080688 -0.000006428 0.000030885 8 1 -0.000012106 0.000003666 -0.000022690 9 1 -0.000032930 -0.000017261 -0.000075860 10 1 0.000000794 -0.000029014 -0.000060727 11 6 0.001472540 0.000045648 0.002331689 12 1 0.000090411 0.000031827 0.000085977 13 6 0.001980455 0.000560984 0.002170594 14 1 0.000279710 0.000005352 0.000365078 15 1 0.000120793 0.000060790 0.000052373 16 1 0.000152251 0.000008233 0.000279304 17 16 -0.003719163 0.000573400 -0.003175640 18 8 -0.000363519 -0.001391059 -0.000306469 19 8 -0.002404686 0.000170922 -0.002575146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719163 RMS 0.001015431 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548531 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88476 # 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 2.207665 1.199007 -0.119135 2 6 0 0.959708 0.833768 0.563792 3 6 0 0.646059 -0.606716 0.692475 4 6 0 1.619471 -1.557428 0.136285 5 6 0 2.764437 -1.147168 -0.446912 6 6 0 3.065636 0.269762 -0.586501 7 1 0 2.410021 2.265678 -0.225139 8 1 0 1.381464 -2.615670 0.240213 9 1 0 3.496633 -1.854962 -0.834945 10 1 0 3.996479 0.540338 -1.080721 11 6 0 -0.504600 -1.057165 1.241390 12 1 0 -1.179503 -0.444790 1.825376 13 6 0 0.117461 1.800660 0.985303 14 1 0 0.289157 2.852871 0.799414 15 1 0 -0.791460 1.619719 1.542930 16 1 0 -0.762510 -2.106280 1.289113 17 16 0 -1.997006 -0.155129 -0.641136 18 8 0 -3.220281 -0.689603 -0.158730 19 8 0 -1.504414 1.182524 -0.634397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468736 0.000000 3 C 2.521499 1.479840 0.000000 4 C 2.830043 2.517114 1.469943 0.000000 5 C 2.433510 2.864031 2.465323 1.348843 0.000000 6 C 1.348348 2.464997 2.873734 2.439761 1.455300 7 H 1.090858 2.185448 3.493454 3.920680 3.438359 8 H 3.919630 3.490158 2.186609 1.089645 2.131021 9 H 3.391247 3.952432 3.466541 2.134374 1.089795 10 H 2.135029 3.465906 3.960464 3.395864 2.183419 11 C 3.781233 2.485753 1.352120 2.446058 3.680362 12 H 4.237464 2.793301 2.154614 3.453295 4.605571 13 C 2.439410 1.349789 2.482060 3.775396 4.212767 14 H 2.694378 2.140546 3.479591 4.654053 4.866277 15 H 3.454593 2.154767 2.783298 4.229125 4.925397 16 H 4.661548 3.483678 2.142134 2.702607 4.046360 17 S 4.448082 3.342443 2.994702 3.955974 4.867567 18 O 5.747262 4.507217 3.959798 4.925785 6.009098 19 O 3.747705 2.762098 3.096207 4.226102 4.866796 6 7 8 9 10 6 C 0.000000 7 H 2.131688 0.000000 8 H 3.441745 5.010193 0.000000 9 H 2.182186 4.304912 2.491703 0.000000 10 H 1.088087 2.495129 4.306223 2.459210 0.000000 11 C 4.224750 4.656931 2.643582 4.577938 5.310737 12 H 4.934465 4.943271 3.712682 5.561667 6.017198 13 C 3.675045 2.633864 4.653690 5.300536 4.572051 14 H 4.037580 2.427462 5.604532 5.926443 4.756780 15 H 4.608042 3.713868 4.935300 6.009613 5.565337 16 H 4.880390 5.609985 2.440551 4.766034 5.938744 17 S 5.080735 5.045319 4.271428 5.753874 6.049692 18 O 6.373078 6.359119 5.004492 6.850713 7.378648 19 O 4.660556 4.082097 4.849691 5.854657 5.556206 11 12 13 14 15 11 C 0.000000 12 H 1.082376 0.000000 13 C 2.935933 2.725781 0.000000 14 H 4.014197 3.752883 1.082212 0.000000 15 H 2.709045 2.119564 1.081585 1.800337 0.000000 16 H 1.081405 1.794996 4.016320 5.093033 3.734747 17 S 2.566096 2.614555 3.307776 4.043487 3.061628 18 O 3.077395 2.856814 4.318650 5.077727 3.758694 19 O 3.087784 2.967188 2.374026 2.839502 2.332423 16 17 18 19 16 H 0.000000 17 S 3.009457 0.000000 18 O 3.184943 1.419429 0.000000 19 O 3.881565 1.425485 2.583664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993387 0.6659373 0.5787950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031165216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737366672035E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-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 0.000734695 -0.000038818 0.000345485 2 6 0.000837359 0.000193811 0.000728492 3 6 0.000553102 0.000146059 0.000648887 4 6 0.000081445 0.000013928 -0.000038348 5 6 -0.000065655 -0.000152680 -0.000457802 6 6 0.000227439 -0.000180673 -0.000280198 7 1 0.000083901 -0.000007530 0.000037985 8 1 -0.000013177 0.000005255 -0.000019301 9 1 -0.000037886 -0.000017428 -0.000080049 10 1 0.000001699 -0.000029079 -0.000057847 11 6 0.001363501 0.000134743 0.002140020 12 1 0.000089534 0.000037953 0.000090060 13 6 0.001823449 0.000477567 0.001972866 14 1 0.000248844 0.000001650 0.000321534 15 1 0.000115877 0.000052122 0.000065450 16 1 0.000138261 0.000016859 0.000256238 17 16 -0.003574624 0.000547046 -0.002993917 18 8 -0.000329359 -0.001391728 -0.000309383 19 8 -0.002278405 0.000190944 -0.002370173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574624 RMS 0.000958123 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007521113 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15403 # 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 2.212839 1.198719 -0.116769 2 6 0 0.965191 0.835344 0.568822 3 6 0 0.649589 -0.605835 0.697008 4 6 0 1.620161 -1.557344 0.135989 5 6 0 2.763828 -1.148322 -0.450049 6 6 0 3.067184 0.268624 -0.588367 7 1 0 2.416921 2.265158 -0.221779 8 1 0 1.380384 -2.615318 0.238776 9 1 0 3.493588 -1.856586 -0.841693 10 1 0 3.996908 0.537984 -1.085411 11 6 0 -0.495390 -1.056027 1.255465 12 1 0 -1.173448 -0.440489 1.831904 13 6 0 0.129724 1.803402 0.998214 14 1 0 0.308337 2.856171 0.823017 15 1 0 -0.783914 1.622685 1.547842 16 1 0 -0.752450 -2.104990 1.308343 17 16 0 -2.005847 -0.153611 -0.648585 18 8 0 -3.222014 -0.696769 -0.160269 19 8 0 -1.515886 1.183288 -0.646008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469252 0.000000 3 C 2.522380 1.480889 0.000000 4 C 2.830378 2.518191 1.470415 0.000000 5 C 2.433777 2.864983 2.465774 1.348597 0.000000 6 C 1.348105 2.465488 2.874305 2.439820 1.455642 7 H 1.090857 2.185621 3.494315 3.921014 3.438648 8 H 3.919984 3.491186 2.186792 1.089664 2.130839 9 H 3.391272 3.953331 3.467032 2.134276 1.089757 10 H 2.134887 3.466442 3.961045 3.395753 2.183529 11 C 3.781721 2.486375 1.351120 2.445424 3.679647 12 H 4.236894 2.792293 2.153785 3.453656 4.605484 13 C 2.438892 1.348896 2.483024 3.776168 4.212915 14 H 2.693969 2.140050 3.481065 4.655320 4.866837 15 H 3.454158 2.153545 2.783011 4.229124 4.925092 16 H 4.662443 3.484644 2.141708 2.702520 4.046155 17 S 4.461943 3.359639 3.011058 3.966605 4.876338 18 O 5.756075 4.517924 3.966423 4.926969 6.009841 19 O 3.766128 2.784353 3.113509 4.237615 4.877578 6 7 8 9 10 6 C 0.000000 7 H 2.131520 0.000000 8 H 3.441886 5.010546 0.000000 9 H 2.182318 4.304914 2.491730 0.000000 10 H 1.088115 2.495065 4.306156 2.459003 0.000000 11 C 4.224493 4.657690 2.642645 4.577216 5.310491 12 H 4.933914 4.942559 3.713488 5.561895 6.016703 13 C 3.674432 2.633035 4.654673 5.300599 4.571421 14 H 4.037157 2.426318 5.606051 5.926817 4.756222 15 H 4.607367 3.713446 4.935434 6.009345 5.564788 16 H 4.880692 5.611095 2.439957 4.765836 5.939004 17 S 5.090928 5.059001 4.279482 5.760313 6.058233 18 O 6.377246 6.369803 5.002213 6.849002 7.381960 19 O 4.673806 4.100901 4.858048 5.862931 5.567800 11 12 13 14 15 11 C 0.000000 12 H 1.082096 0.000000 13 C 2.938244 2.725499 0.000000 14 H 4.017248 3.752533 1.082090 0.000000 15 H 2.710024 2.118753 1.081428 1.799965 0.000000 16 H 1.081295 1.794970 4.018699 5.096462 3.735493 17 S 2.592536 2.632112 3.332043 4.071836 3.077765 18 O 3.093195 2.868983 4.339019 5.104274 3.773836 19 O 3.109911 2.982275 2.407497 2.878257 2.354109 16 17 18 19 16 H 0.000000 17 S 3.034542 0.000000 18 O 3.199790 1.418639 0.000000 19 O 3.900653 1.423857 2.584846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863388 0.6624810 0.5769826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091868666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783973338963E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738268 -0.000047102 0.000366812 2 6 0.000833132 0.000179495 0.000714277 3 6 0.000555917 0.000155897 0.000644565 4 6 0.000076128 0.000023426 -0.000019445 5 6 -0.000085396 -0.000149400 -0.000466968 6 6 0.000225143 -0.000182384 -0.000264634 7 1 0.000085713 -0.000008539 0.000043561 8 1 -0.000013824 0.000006441 -0.000015895 9 1 -0.000041943 -0.000016981 -0.000082169 10 1 0.000002520 -0.000028789 -0.000054095 11 6 0.001245325 0.000202180 0.001936942 12 1 0.000086906 0.000041986 0.000090929 13 6 0.001666730 0.000408499 0.001772313 14 1 0.000219429 0.000000382 0.000278586 15 1 0.000110180 0.000044815 0.000073656 16 1 0.000122969 0.000023170 0.000230418 17 16 -0.003386830 0.000508462 -0.002785550 18 8 -0.000290614 -0.001365599 -0.000308400 19 8 -0.002149751 0.000204039 -0.002154902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386830 RMS 0.000894412 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006717038 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42331 # 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 2.218381 1.198374 -0.114066 2 6 0 0.971091 0.836889 0.574108 3 6 0 0.653438 -0.604786 0.701819 4 6 0 1.620833 -1.557195 0.135817 5 6 0 2.763061 -1.149516 -0.453481 6 6 0 3.068846 0.267356 -0.590266 7 1 0 2.424477 2.264553 -0.217732 8 1 0 1.379179 -2.614865 0.237504 9 1 0 3.490057 -1.858341 -0.849127 10 1 0 3.997446 0.535463 -1.090137 11 6 0 -0.486382 -1.054369 1.269177 12 1 0 -1.166956 -0.435806 1.838905 13 6 0 0.141765 1.805967 1.010704 14 1 0 0.326612 2.859097 0.845118 15 1 0 -0.775785 1.625535 1.553618 16 1 0 -0.742845 -2.103114 1.326938 17 16 0 -2.014843 -0.152108 -0.656044 18 8 0 -3.223684 -0.704321 -0.161910 19 8 0 -1.527562 1.184219 -0.657366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469689 0.000000 3 C 2.523113 1.481770 0.000000 4 C 2.830665 2.519108 1.470814 0.000000 5 C 2.434022 2.865815 2.466162 1.348391 0.000000 6 C 1.347906 2.465910 2.874771 2.439861 1.455932 7 H 1.090853 2.185764 3.495033 3.921301 3.438907 8 H 3.920287 3.492055 2.186940 1.089680 2.130689 9 H 3.391310 3.954118 3.467454 2.134198 1.089722 10 H 2.134769 3.466900 3.961523 3.395655 2.183619 11 C 3.782056 2.486806 1.350263 2.444932 3.679059 12 H 4.236171 2.791184 2.152987 3.453952 4.605371 13 C 2.438567 1.348150 2.483737 3.776761 4.213063 14 H 2.693849 2.139655 3.482217 4.656366 4.867403 15 H 3.453790 2.152435 2.782548 4.228913 4.924711 16 H 4.663172 3.485391 2.141347 2.702549 4.046062 17 S 4.476352 3.377453 3.027942 3.977368 4.885102 18 O 5.765293 4.529149 3.973413 4.928020 6.010351 19 O 3.785163 2.807210 3.131243 4.249339 4.888489 6 7 8 9 10 6 C 0.000000 7 H 2.131382 0.000000 8 H 3.442002 5.010849 0.000000 9 H 2.182433 4.304925 2.491766 0.000000 10 H 1.088141 2.495010 4.306103 2.458826 0.000000 11 C 4.224231 4.658244 2.641934 4.576641 5.310239 12 H 4.933287 4.941668 3.714241 5.562094 6.016120 13 C 3.673994 2.632514 4.655404 5.300677 4.570994 14 H 4.036991 2.425730 5.607259 5.927231 4.755997 15 H 4.606742 3.713179 4.935283 6.008992 5.564300 16 H 4.880962 5.611992 2.439619 4.765777 5.939251 17 S 5.101389 5.073454 4.287539 5.766493 6.067027 18 O 6.381502 6.381148 4.999606 6.846776 7.385350 19 O 4.687441 4.120559 4.866516 5.871153 5.579775 11 12 13 14 15 11 C 0.000000 12 H 1.081846 0.000000 13 C 2.939880 2.724741 0.000000 14 H 4.019452 3.751632 1.081975 0.000000 15 H 2.710451 2.117435 1.081299 1.799701 0.000000 16 H 1.081192 1.794964 4.020379 5.098963 3.735679 17 S 2.618539 2.650315 3.356049 4.099177 3.094816 18 O 3.108596 2.881926 4.359222 5.129976 3.789918 19 O 3.131596 2.997647 2.440426 2.915585 2.376632 16 17 18 19 16 H 0.000000 17 S 3.058860 0.000000 18 O 3.213698 1.417887 0.000000 19 O 3.919158 1.422397 2.586289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736395 0.6589914 0.5751389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180057877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827113025593E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000732166 -0.000053562 0.000378999 2 6 0.000817765 0.000165973 0.000691688 3 6 0.000549167 0.000161362 0.000629809 4 6 0.000069931 0.000030365 -0.000003696 5 6 -0.000101669 -0.000144633 -0.000465753 6 6 0.000219838 -0.000181064 -0.000245728 7 1 0.000086253 -0.000009514 0.000047531 8 1 -0.000014168 0.000007306 -0.000012760 9 1 -0.000044977 -0.000016064 -0.000082263 10 1 0.000003223 -0.000028223 -0.000049871 11 6 0.001126530 0.000249007 0.001735824 12 1 0.000083052 0.000044119 0.000089481 13 6 0.001519159 0.000354386 0.001580231 14 1 0.000193091 0.000000696 0.000238928 15 1 0.000104137 0.000039146 0.000077749 16 1 0.000107732 0.000027288 0.000204131 17 16 -0.003174665 0.000461399 -0.002567877 18 8 -0.000250653 -0.001319948 -0.000304014 19 8 -0.002025911 0.000211961 -0.001942408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174665 RMS 0.000828898 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100941 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69259 # 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 2.224280 1.197971 -0.111046 2 6 0 0.977375 0.838419 0.579628 3 6 0 0.657566 -0.603584 0.706874 4 6 0 1.621479 -1.556989 0.135758 5 6 0 2.762135 -1.150748 -0.457169 6 6 0 3.070619 0.265965 -0.592177 7 1 0 2.432674 2.263859 -0.213034 8 1 0 1.377850 -2.614321 0.236392 9 1 0 3.486066 -1.860215 -0.857168 10 1 0 3.998101 0.532775 -1.094862 11 6 0 -0.477591 -1.052259 1.282484 12 1 0 -1.160108 -0.430801 1.846289 13 6 0 0.153643 1.808423 1.022773 14 1 0 0.344103 2.861752 0.865744 15 1 0 -0.767138 1.628349 1.560101 16 1 0 -0.733743 -2.100723 1.344767 17 16 0 -2.023954 -0.150640 -0.663493 18 8 0 -3.225274 -0.712216 -0.163649 19 8 0 -1.539499 1.185305 -0.668451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470061 0.000000 3 C 2.523725 1.482512 0.000000 4 C 2.830916 2.519894 1.471150 0.000000 5 C 2.434250 2.866548 2.466494 1.348217 0.000000 6 C 1.347744 2.466273 2.875148 2.439889 1.456182 7 H 1.090846 2.185884 3.495636 3.921552 3.439140 8 H 3.920552 3.492793 2.187059 1.089694 2.130567 9 H 3.391357 3.954811 3.467818 2.134135 1.089688 10 H 2.134671 3.467293 3.961911 3.395567 2.183693 11 C 3.782270 2.487085 1.349525 2.444551 3.678575 12 H 4.235345 2.790015 2.152222 3.454192 4.605239 13 C 2.438388 1.347524 2.484252 3.777213 4.213211 14 H 2.693947 2.139340 3.483110 4.657236 4.867970 15 H 3.453482 2.151429 2.781961 4.228549 4.924279 16 H 4.663762 3.485960 2.141044 2.702669 4.046057 17 S 4.491263 3.395815 3.045261 3.988208 4.893815 18 O 5.774879 4.540835 3.980710 4.928925 6.010618 19 O 3.804852 2.830669 3.149403 4.261304 4.899575 6 7 8 9 10 6 C 0.000000 7 H 2.131268 0.000000 8 H 3.442098 5.011115 0.000000 9 H 2.182535 4.304942 2.491811 0.000000 10 H 1.088165 2.494962 4.306062 2.458674 0.000000 11 C 4.223963 4.658632 2.641403 4.576186 5.309984 12 H 4.932611 4.940656 3.714937 5.562269 6.015477 13 C 3.673689 2.632228 4.655936 5.300766 4.570724 14 H 4.037021 2.425565 5.608217 5.927675 4.756029 15 H 4.606167 3.713041 4.934920 6.008578 5.563867 16 H 4.881202 5.612710 2.439488 4.765831 5.939482 17 S 5.112076 5.088639 4.295555 5.772389 6.076042 18 O 6.385824 6.393108 4.996678 6.844045 7.388796 19 O 4.701510 4.141116 4.875123 5.879380 5.592194 11 12 13 14 15 11 C 0.000000 12 H 1.081626 0.000000 13 C 2.940987 2.723645 0.000000 14 H 4.020987 3.750337 1.081867 0.000000 15 H 2.710455 2.115758 1.081196 1.799520 0.000000 16 H 1.081097 1.794979 4.021511 5.100723 3.735434 17 S 2.644047 2.669032 3.379844 4.125623 3.112677 18 O 3.123570 2.895506 4.379303 5.154934 3.806835 19 O 3.152854 3.013247 2.472902 2.951641 2.399848 16 17 18 19 16 H 0.000000 17 S 3.082301 0.000000 18 O 3.226607 1.417174 0.000000 19 O 3.937038 1.421080 2.587904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612363 0.6554797 0.5732636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297535621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866850676164E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 0.000718286 -0.000058661 0.000382814 2 6 0.000793576 0.000153679 0.000662553 3 6 0.000534098 0.000163418 0.000606017 4 6 0.000062910 0.000035441 0.000008088 5 6 -0.000113717 -0.000138801 -0.000455168 6 6 0.000212763 -0.000177496 -0.000224613 7 1 0.000085665 -0.000010475 0.000049927 8 1 -0.000014340 0.000007931 -0.000010102 9 1 -0.000046939 -0.000014836 -0.000080502 10 1 0.000003827 -0.000027457 -0.000045430 11 6 0.001012573 0.000278242 0.001545129 12 1 0.000078447 0.000044689 0.000086485 13 6 0.001385060 0.000313506 0.001403332 14 1 0.000170429 0.000001823 0.000203915 15 1 0.000098100 0.000035026 0.000078708 16 1 0.000093417 0.000029579 0.000178931 17 16 -0.002952413 0.000409606 -0.002352534 18 8 -0.000211666 -0.001261237 -0.000296736 19 8 -0.001910075 0.000216023 -0.001740814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952413 RMS 0.000764572 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659020 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.96188 # 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 2.230520 1.197512 -0.107736 2 6 0 0.984007 0.839944 0.585351 3 6 0 0.661926 -0.602241 0.712128 4 6 0 1.622089 -1.556729 0.135795 5 6 0 2.761061 -1.152017 -0.461065 6 6 0 3.072503 0.264459 -0.594077 7 1 0 2.441481 2.263073 -0.207748 8 1 0 1.376392 -2.613690 0.235421 9 1 0 3.481658 -1.862195 -0.865708 10 1 0 3.998881 0.529924 -1.099549 11 6 0 -0.469027 -1.049764 1.295363 12 1 0 -1.152973 -0.425538 1.853983 13 6 0 0.165415 1.810833 1.034438 14 1 0 0.360958 2.864231 0.884982 15 1 0 -0.758030 1.631209 1.567156 16 1 0 -0.725163 -2.097889 1.361747 17 16 0 -2.033140 -0.149226 -0.670915 18 8 0 -3.226772 -0.720409 -0.165477 19 8 0 -1.551749 1.186539 -0.679248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470381 0.000000 3 C 2.524237 1.483141 0.000000 4 C 2.831137 2.520573 1.471435 0.000000 5 C 2.434462 2.867197 2.466779 1.348068 0.000000 6 C 1.347609 2.466587 2.875451 2.439905 1.456398 7 H 1.090838 2.185985 3.496142 3.921773 3.439352 8 H 3.920785 3.493423 2.187153 1.089706 2.130466 9 H 3.391412 3.955425 3.468132 2.134084 1.089655 10 H 2.134589 3.467632 3.962226 3.395487 2.183755 11 C 3.782392 2.487251 1.348886 2.444254 3.678173 12 H 4.234460 2.788826 2.151491 3.454379 4.605092 13 C 2.438315 1.346995 2.484619 3.777556 4.213358 14 H 2.694198 2.139090 3.483803 4.657962 4.868530 15 H 3.453229 2.150519 2.781303 4.228086 4.923822 16 H 4.664237 3.486390 2.140790 2.702851 4.046118 17 S 4.506625 3.414651 3.062909 3.999068 4.902447 18 O 5.784789 4.552922 3.988248 4.929670 6.010640 19 O 3.825220 2.854715 3.167968 4.273531 4.910884 6 7 8 9 10 6 C 0.000000 7 H 2.131172 0.000000 8 H 3.442180 5.011350 0.000000 9 H 2.182624 4.304964 2.491861 0.000000 10 H 1.088187 2.494917 4.306030 2.458543 0.000000 11 C 4.223695 4.658893 2.641007 4.575826 5.309728 12 H 4.931910 4.939581 3.715567 5.562419 6.014803 13 C 3.673485 2.632113 4.656318 5.300864 4.570568 14 H 4.037190 2.425701 5.608980 5.928135 4.756242 15 H 4.605640 3.713005 4.934414 6.008132 5.563484 16 H 4.881414 5.613281 2.439507 4.765968 5.939694 17 S 5.122951 5.104502 4.303480 5.777993 6.085249 18 O 6.390189 6.405625 4.993431 6.840835 7.392285 19 O 4.716057 4.162586 4.883889 5.887677 5.605113 11 12 13 14 15 11 C 0.000000 12 H 1.081432 0.000000 13 C 2.941702 2.722344 0.000000 14 H 4.022019 3.748803 1.081767 0.000000 15 H 2.710168 2.113873 1.081113 1.799400 0.000000 16 H 1.081008 1.795014 4.022234 5.101920 3.734895 17 S 2.669020 2.688150 3.403484 4.151318 3.131264 18 O 3.138102 2.909606 4.399308 5.179277 3.824501 19 O 3.173708 3.029038 2.505018 2.986622 2.423644 16 17 18 19 16 H 0.000000 17 S 3.104803 0.000000 18 O 3.238503 1.416500 0.000000 19 O 3.954285 1.419886 2.589617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491239 0.6519557 0.5713567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445111618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903356906025E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698266 -0.000062652 0.000379161 2 6 0.000762838 0.000142738 0.000628522 3 6 0.000512352 0.000162946 0.000574989 4 6 0.000055058 0.000039166 0.000015650 5 6 -0.000121305 -0.000132266 -0.000436681 6 6 0.000204981 -0.000172392 -0.000202109 7 1 0.000084100 -0.000011406 0.000050853 8 1 -0.000014453 0.000008385 -0.000008043 9 1 -0.000047849 -0.000013444 -0.000077178 10 1 0.000004379 -0.000026560 -0.000040925 11 6 0.000906655 0.000293712 0.001369653 12 1 0.000073495 0.000044098 0.000082550 13 6 0.001265796 0.000283051 0.001244994 14 1 0.000151388 0.000003195 0.000173965 15 1 0.000092317 0.000032154 0.000077526 16 1 0.000080488 0.000030499 0.000155756 17 16 -0.002730536 0.000356536 -0.002146828 18 8 -0.000174880 -0.001194873 -0.000287127 19 8 -0.001803091 0.000217112 -0.001554728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730536 RMS 0.000703285 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379972 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23117 # 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 2.237074 1.196995 -0.104177 2 6 0 0.990946 0.841475 0.591240 3 6 0 0.666470 -0.600767 0.717525 4 6 0 1.622650 -1.556417 0.135902 5 6 0 2.759857 -1.153321 -0.465112 6 6 0 3.074499 0.262844 -0.595940 7 1 0 2.450851 2.262191 -0.201956 8 1 0 1.374792 -2.612976 0.234553 9 1 0 3.476891 -1.864270 -0.874619 10 1 0 3.999799 0.526911 -1.104155 11 6 0 -0.460695 -1.046943 1.307799 12 1 0 -1.145608 -0.420073 1.861927 13 6 0 0.177138 1.813249 1.045726 14 1 0 0.377334 2.866606 0.902963 15 1 0 -0.748499 1.634183 1.574681 16 1 0 -0.717105 -2.094679 1.377842 17 16 0 -2.042369 -0.147883 -0.678295 18 8 0 -3.228166 -0.728861 -0.167385 19 8 0 -1.564352 1.187916 -0.689750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470658 0.000000 3 C 2.524665 1.483675 0.000000 4 C 2.831330 2.521164 1.471677 0.000000 5 C 2.434659 2.867776 2.467025 1.347940 0.000000 6 C 1.347497 2.466860 2.875694 2.439911 1.456585 7 H 1.090828 2.186074 3.496568 3.921968 3.439544 8 H 3.920988 3.493966 2.187229 1.089717 2.130382 9 H 3.391470 3.955973 3.468404 2.134042 1.089625 10 H 2.134518 3.467926 3.962481 3.395413 2.183807 11 C 3.782445 2.487336 1.348332 2.444020 3.677837 12 H 4.233558 2.787653 2.150799 3.454518 4.604935 13 C 2.438315 1.346546 2.484881 3.777821 4.213503 14 H 2.694543 2.138889 3.484345 4.658575 4.869072 15 H 3.453019 2.149700 2.780621 4.227571 4.923362 16 H 4.664619 3.486715 2.140578 2.703071 4.046220 17 S 4.522382 3.433882 3.080783 4.009894 4.910980 18 O 5.794977 4.565344 3.995955 4.930238 6.010426 19 O 3.846273 2.879323 3.186907 4.286029 4.922462 6 7 8 9 10 6 C 0.000000 7 H 2.131091 0.000000 8 H 3.442247 5.011557 0.000000 9 H 2.182704 4.304987 2.491916 0.000000 10 H 1.088207 2.494875 4.306007 2.458428 0.000000 11 C 4.223429 4.659059 2.640706 4.575539 5.309477 12 H 4.931205 4.938489 3.716126 5.562543 6.014120 13 C 3.673352 2.632115 4.656592 5.300966 4.570491 14 H 4.037447 2.426033 5.609591 5.928595 4.756569 15 H 4.605157 3.713041 4.933829 6.007675 5.563141 16 H 4.881597 5.613735 2.439626 4.766159 5.939884 17 S 5.133986 5.120975 4.311260 5.783317 6.094628 18 O 6.394585 6.418631 4.989856 6.837186 7.395808 19 O 4.731120 4.184957 4.892820 5.896113 5.618579 11 12 13 14 15 11 C 0.000000 12 H 1.081263 0.000000 13 C 2.942144 2.720950 0.000000 14 H 4.022691 3.747161 1.081675 0.000000 15 H 2.709703 2.111912 1.081047 1.799325 0.000000 16 H 1.080927 1.795066 4.022670 5.102710 3.734186 17 S 2.693431 2.707581 3.427025 4.176420 3.150517 18 O 3.152180 2.924124 4.419282 5.203139 3.842853 19 O 3.194191 3.045001 2.536869 3.020741 2.447941 16 17 18 19 16 H 0.000000 17 S 3.126346 0.000000 18 O 3.249402 1.415867 0.000000 19 O 3.970919 1.418799 2.591366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372970 0.6484280 0.5694188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623184961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936857580945E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 0.000673500 -0.000065647 0.000369096 2 6 0.000727638 0.000133121 0.000591193 3 6 0.000485752 0.000160646 0.000538758 4 6 0.000046426 0.000041880 0.000019227 5 6 -0.000124626 -0.000125332 -0.000412063 6 6 0.000197275 -0.000166361 -0.000178897 7 1 0.000081719 -0.000012263 0.000050481 8 1 -0.000014579 0.000008719 -0.000006613 9 1 -0.000047785 -0.000012018 -0.000072659 10 1 0.000004929 -0.000025592 -0.000036456 11 6 0.000810349 0.000299198 0.001211597 12 1 0.000068512 0.000042724 0.000078107 13 6 0.001160985 0.000260025 0.001106211 14 1 0.000135561 0.000004463 0.000148895 15 1 0.000086927 0.000030157 0.000075055 16 1 0.000069121 0.000030486 0.000135056 17 16 -0.002516264 0.000305035 -0.001954936 18 8 -0.000140901 -0.001125141 -0.000275745 19 8 -0.001704539 0.000215900 -0.001386308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516264 RMS 0.000646080 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50046 # 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 2.243912 1.196420 -0.100413 2 6 0 0.998151 0.843017 0.597250 3 6 0 0.671149 -0.599171 0.723006 4 6 0 1.623146 -1.556055 0.136050 5 6 0 2.758546 -1.154657 -0.469250 6 6 0 3.076612 0.261126 -0.597737 7 1 0 2.460725 2.261212 -0.195758 8 1 0 1.373030 -2.612182 0.233741 9 1 0 3.471829 -1.866432 -0.883764 10 1 0 4.000870 0.523741 -1.108633 11 6 0 -0.452594 -1.043846 1.319794 12 1 0 -1.138059 -0.414450 1.870077 13 6 0 0.188861 1.815707 1.056678 14 1 0 0.393373 2.868933 0.919840 15 1 0 -0.738572 1.637322 1.582603 16 1 0 -0.709551 -2.091152 1.393056 17 16 0 -2.051613 -0.146624 -0.685625 18 8 0 -3.229445 -0.737537 -0.169362 19 8 0 -1.577335 1.189430 -0.699957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470900 0.000000 3 C 2.525024 1.484133 0.000000 4 C 2.831498 2.521680 1.471884 0.000000 5 C 2.434841 2.868295 2.467239 1.347829 0.000000 6 C 1.347403 2.467101 2.875886 2.439908 1.456749 7 H 1.090817 2.186152 3.496927 3.922137 3.439717 8 H 3.921166 3.494435 2.187289 1.089728 2.130313 9 H 3.391531 3.956463 3.468641 2.134007 1.089595 10 H 2.134458 3.468184 3.962686 3.395344 2.183850 11 C 3.782449 2.487365 1.347847 2.443830 3.677551 12 H 4.232665 2.786522 2.150146 3.454615 4.604768 13 C 2.438362 1.346161 2.485070 3.778029 4.213644 14 H 2.694941 2.138728 3.484773 4.659097 4.869588 15 H 3.452846 2.148964 2.779950 4.227042 4.922914 16 H 4.664925 3.486962 2.140400 2.703307 4.046345 17 S 4.538476 3.453435 3.098785 4.020634 4.919408 18 O 5.805392 4.578036 4.003761 4.930607 6.009989 19 O 3.868001 2.904458 3.206181 4.298799 4.934353 6 7 8 9 10 6 C 0.000000 7 H 2.131020 0.000000 8 H 3.442303 5.011738 0.000000 9 H 2.182776 4.305012 2.491971 0.000000 10 H 1.088226 2.494833 4.305988 2.458328 0.000000 11 C 4.223171 4.659156 2.640472 4.575305 5.309231 12 H 4.930513 4.937417 3.716610 5.562640 6.013444 13 C 3.673270 2.632193 4.656789 5.301070 4.570466 14 H 4.037755 2.426485 5.610087 5.929044 4.756959 15 H 4.604717 3.713126 4.933212 6.007224 5.562834 16 H 4.881752 5.614095 2.439801 4.766378 5.940050 17 S 5.145160 5.137980 4.318841 5.788386 6.104169 18 O 6.398999 6.432047 4.985936 6.833144 7.399359 19 O 4.746727 4.208190 4.901907 5.904755 5.632631 11 12 13 14 15 11 C 0.000000 12 H 1.081117 0.000000 13 C 2.942403 2.719547 0.000000 14 H 4.023116 3.745509 1.081589 0.000000 15 H 2.709154 2.109977 1.080995 1.799283 0.000000 16 H 1.080854 1.795132 4.022915 5.103217 3.733402 17 S 2.717273 2.727256 3.450519 4.201077 3.170394 18 O 3.165803 2.938979 4.439262 5.226643 3.861838 19 O 3.214336 3.061122 2.568548 3.054204 2.472693 16 17 18 19 16 H 0.000000 17 S 3.146941 0.000000 18 O 3.259339 1.415272 0.000000 19 O 3.986975 1.417809 2.593106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257512 0.6449039 0.5674507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832119994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967601170578E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 0.000645211 -0.000067698 0.000353846 2 6 0.000689778 0.000124669 0.000552041 3 6 0.000456074 0.000157059 0.000499409 4 6 0.000037218 0.000043785 0.000019460 5 6 -0.000124177 -0.000118253 -0.000383193 6 6 0.000190099 -0.000159887 -0.000155631 7 1 0.000078682 -0.000012998 0.000049025 8 1 -0.000014756 0.000008974 -0.000005766 9 1 -0.000046878 -0.000010652 -0.000067341 10 1 0.000005507 -0.000024598 -0.000032105 11 6 0.000724128 0.000297884 0.001071326 12 1 0.000063702 0.000040895 0.000073505 13 6 0.001069268 0.000241859 0.000986363 14 1 0.000122425 0.000005452 0.000128208 15 1 0.000081997 0.000028691 0.000071945 16 1 0.000059293 0.000029903 0.000116948 17 16 -0.002314237 0.000257241 -0.001778842 18 8 -0.000109826 -0.001055142 -0.000263159 19 8 -0.001613508 0.000212814 -0.001236038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314237 RMS 0.000593443 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230999 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 3.76975 # 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 2.250999 1.195787 -0.096495 2 6 0 1.005584 0.844575 0.603338 3 6 0 0.675918 -0.597461 0.728516 4 6 0 1.623561 -1.555644 0.136210 5 6 0 2.757155 -1.156023 -0.473419 6 6 0 3.078848 0.259310 -0.599441 7 1 0 2.471036 2.260134 -0.189263 8 1 0 1.371085 -2.611309 0.232932 9 1 0 3.466542 -1.868671 -0.893012 10 1 0 4.002114 0.520418 -1.112938 11 6 0 -0.444722 -1.040513 1.331356 12 1 0 -1.130357 -0.408703 1.878399 13 6 0 0.200625 1.818229 1.067342 14 1 0 0.409199 2.871249 0.935770 15 1 0 -0.728263 1.640656 1.590883 16 1 0 -0.702481 -2.087355 1.407417 17 16 0 -2.060850 -0.145453 -0.692897 18 8 0 -3.230600 -0.746408 -0.171396 19 8 0 -1.590715 1.191074 -0.709874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471113 0.000000 3 C 2.525323 1.484526 0.000000 4 C 2.831643 2.522133 1.472062 0.000000 5 C 2.435010 2.868763 2.467425 1.347731 0.000000 6 C 1.347323 2.467314 2.876038 2.439897 1.456892 7 H 1.090805 2.186223 3.497229 3.922283 3.439874 8 H 3.921320 3.494843 2.187337 1.089738 2.130253 9 H 3.391591 3.956904 3.468848 2.133978 1.089567 10 H 2.134405 3.468411 3.962850 3.395278 2.183887 11 C 3.782421 2.487359 1.347422 2.443671 3.677305 12 H 4.231804 2.785450 2.149533 3.454673 4.604594 13 C 2.438438 1.345830 2.485209 3.778197 4.213782 14 H 2.695361 2.138596 3.485118 4.659544 4.870075 15 H 3.452702 2.148304 2.779311 4.226521 4.922488 16 H 4.665170 3.487153 2.140251 2.703544 4.046480 17 S 4.554850 3.473240 3.116829 4.031246 4.927737 18 O 5.815982 4.590936 4.011597 4.930757 6.009344 19 O 3.890375 2.930077 3.225748 4.311831 4.946589 6 7 8 9 10 6 C 0.000000 7 H 2.130957 0.000000 8 H 3.442347 5.011895 0.000000 9 H 2.182841 4.305035 2.492028 0.000000 10 H 1.088244 2.494792 4.305972 2.458242 0.000000 11 C 4.222921 4.659205 2.640282 4.575111 5.308995 12 H 4.929842 4.936390 3.717022 5.562708 6.012788 13 C 3.673222 2.632318 4.656933 5.301173 4.570476 14 H 4.038084 2.427000 5.610495 5.929472 4.757378 15 H 4.604316 3.713244 4.932595 6.006788 5.562557 16 H 4.881881 5.614378 2.440003 4.766607 5.940191 17 S 5.156458 5.155432 4.326174 5.793237 6.113865 18 O 6.403423 6.445794 4.981650 6.828757 7.402938 19 O 4.762898 4.232227 4.911136 5.913665 5.647298 11 12 13 14 15 11 C 0.000000 12 H 1.080989 0.000000 13 C 2.942547 2.718189 0.000000 14 H 4.023376 3.743911 1.081511 0.000000 15 H 2.708583 2.108131 1.080953 1.799265 0.000000 16 H 1.080787 1.795209 4.023038 5.103532 3.732611 17 S 2.740548 2.747123 3.474012 4.225422 3.190866 18 O 3.178974 2.954103 4.459276 5.249895 3.881416 19 O 3.234177 3.077397 2.600138 3.087198 2.497885 16 17 18 19 16 H 0.000000 17 S 3.166618 0.000000 18 O 3.268360 1.414718 0.000000 19 O 4.002496 1.416905 2.594806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144823 0.6413891 0.5654540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072460486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995838388997E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614456 -0.000068849 0.000334727 2 6 0.000650735 0.000117192 0.000512438 3 6 0.000424919 0.000152558 0.000458868 4 6 0.000027728 0.000045021 0.000017225 5 6 -0.000120656 -0.000111215 -0.000351898 6 6 0.000183598 -0.000153328 -0.000132967 7 1 0.000075153 -0.000013563 0.000046729 8 1 -0.000014975 0.000009177 -0.000005393 9 1 -0.000045290 -0.000009407 -0.000061597 10 1 0.000006108 -0.000023608 -0.000027952 11 6 0.000647729 0.000292193 0.000948136 12 1 0.000059201 0.000038835 0.000068925 13 6 0.000988918 0.000226619 0.000883830 14 1 0.000111452 0.000006105 0.000111267 15 1 0.000077534 0.000027495 0.000068626 16 1 0.000050892 0.000029004 0.000101331 17 16 -0.002127002 0.000214517 -0.001619097 18 8 -0.000081529 -0.000986952 -0.000249885 19 8 -0.001528972 0.000208206 -0.001103314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127002 RMS 0.000545480 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03905 # 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 2.258297 1.195098 -0.092474 2 6 0 1.013206 0.846152 0.609464 3 6 0 0.680738 -0.595646 0.734003 4 6 0 1.623883 -1.555184 0.136354 5 6 0 2.755709 -1.157415 -0.477564 6 6 0 3.081212 0.257401 -0.601030 7 1 0 2.481708 2.258959 -0.182581 8 1 0 1.368938 -2.610357 0.232076 9 1 0 3.461097 -1.870981 -0.902240 10 1 0 4.003545 0.516947 -1.117027 11 6 0 -0.437070 -1.036976 1.342501 12 1 0 -1.122528 -0.402853 1.886868 13 6 0 0.212463 1.820827 1.077767 14 1 0 0.424911 2.873577 0.950909 15 1 0 -0.717582 1.644194 1.599503 16 1 0 -0.695864 -2.083323 1.420969 17 16 0 -2.070065 -0.144373 -0.700109 18 8 0 -3.231619 -0.755448 -0.173474 19 8 0 -1.604496 1.192844 -0.719512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471304 0.000000 3 C 2.525574 1.484865 0.000000 4 C 2.831766 2.522533 1.472216 0.000000 5 C 2.435166 2.869186 2.467587 1.347645 0.000000 6 C 1.347254 2.467504 2.876157 2.439880 1.457018 7 H 1.090794 2.186289 3.497483 3.922406 3.440015 8 H 3.921452 3.495200 2.187376 1.089747 2.130203 9 H 3.391650 3.957301 3.469030 2.133954 1.089540 10 H 2.134358 3.468613 3.962981 3.395215 2.183917 11 C 3.782369 2.487330 1.347047 2.443534 3.677089 12 H 4.230983 2.784444 2.148961 3.454698 4.604414 13 C 2.438533 1.345544 2.485316 3.778336 4.213916 14 H 2.695782 2.138488 3.485399 4.659932 4.870529 15 H 3.452583 2.147714 2.778717 4.226025 4.922090 16 H 4.665364 3.487303 2.140126 2.703774 4.046615 17 S 4.571446 3.493233 3.134843 4.041697 4.935978 18 O 5.826695 4.603982 4.019401 4.930666 6.008506 19 O 3.913356 2.956135 3.245566 4.325112 4.959198 6 7 8 9 10 6 C 0.000000 7 H 2.130901 0.000000 8 H 3.442381 5.012029 0.000000 9 H 2.182900 4.305057 2.492083 0.000000 10 H 1.088262 2.494751 4.305957 2.458167 0.000000 11 C 4.222681 4.659219 2.640120 4.574946 5.308767 12 H 4.929199 4.935420 3.717366 5.562746 6.012157 13 C 3.673198 2.632473 4.657040 5.301274 4.570506 14 H 4.038419 2.427543 5.610833 5.929875 4.757802 15 H 4.603952 3.713383 4.932000 6.006374 5.562307 16 H 4.881985 5.614601 2.440213 4.766835 5.940309 17 S 5.167872 5.173246 4.333219 5.797912 6.123716 18 O 6.407847 6.459786 4.976975 6.824072 7.406542 19 O 4.779639 4.256989 4.920484 5.922892 5.662594 11 12 13 14 15 11 C 0.000000 12 H 1.080879 0.000000 13 C 2.942621 2.716909 0.000000 14 H 4.023529 3.742403 1.081439 0.000000 15 H 2.708027 2.106409 1.080921 1.799263 0.000000 16 H 1.080728 1.795294 4.023087 5.103719 3.731853 17 S 2.763271 2.767144 3.497540 4.249563 3.211915 18 O 3.191699 2.969444 4.479341 5.272976 3.901553 19 O 3.253748 3.093825 2.631713 3.119882 2.523522 16 17 18 19 16 H 0.000000 17 S 3.185424 0.000000 18 O 3.276515 1.414201 0.000000 19 O 4.017529 1.416079 2.596445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034857 0.6378885 0.5634308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1344999061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181004211E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582187 -0.000069177 0.000313092 2 6 0.000611636 0.000110492 0.000473527 3 6 0.000393559 0.000147418 0.000418775 4 6 0.000018385 0.000045675 0.000013491 5 6 -0.000114876 -0.000104384 -0.000319783 6 6 0.000177667 -0.000146877 -0.000111589 7 1 0.000071294 -0.000013933 0.000043851 8 1 -0.000015203 0.000009343 -0.000005352 9 1 -0.000043197 -0.000008313 -0.000055738 10 1 0.000006713 -0.000022640 -0.000024066 11 6 0.000580498 0.000283794 0.000840699 12 1 0.000055067 0.000036683 0.000064479 13 6 0.000918149 0.000213006 0.000796485 14 1 0.000102185 0.000006439 0.000097416 15 1 0.000073497 0.000026394 0.000065332 16 1 0.000043755 0.000027955 0.000087984 17 16 -0.001955615 0.000177521 -0.001475392 18 8 -0.000055734 -0.000921777 -0.000236359 19 8 -0.001449967 0.000202380 -0.000986850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955615 RMS 0.000502058 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448730 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30835 # 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 2.265770 1.194356 -0.088400 2 6 0 1.020984 0.847746 0.615593 3 6 0 0.685576 -0.593734 0.739428 4 6 0 1.624101 -1.554679 0.136461 5 6 0 2.754234 -1.158834 -0.481639 6 6 0 3.083708 0.255405 -0.602485 7 1 0 2.492669 2.257690 -0.175815 8 1 0 1.366574 -2.609329 0.231132 9 1 0 3.455554 -1.873356 -0.911347 10 1 0 4.005174 0.513333 -1.120869 11 6 0 -0.429629 -1.033260 1.353251 12 1 0 -1.114588 -0.396916 1.895462 13 6 0 0.224396 1.823502 1.088001 14 1 0 0.440582 2.875926 0.965394 15 1 0 -0.706535 1.647930 1.608461 16 1 0 -0.689673 -2.079086 1.433770 17 16 0 -2.079248 -0.143380 -0.707259 18 8 0 -3.232490 -0.764638 -0.175586 19 8 0 -1.618674 1.194732 -0.728884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471474 0.000000 3 C 2.525783 1.485159 0.000000 4 C 2.831871 2.522888 1.472350 0.000000 5 C 2.435310 2.869571 2.467730 1.347569 0.000000 6 C 1.347195 2.467673 2.876248 2.439856 1.457130 7 H 1.090781 2.186350 3.497696 3.922510 3.440142 8 H 3.921565 3.495513 2.187407 1.089757 2.130160 9 H 3.391708 3.957660 3.469189 2.133934 1.089514 10 H 2.134318 3.468793 3.963084 3.395153 2.183943 11 C 3.782302 2.487288 1.346716 2.443412 3.676897 12 H 4.230210 2.783508 2.148427 3.454695 4.604227 13 C 2.438638 1.345296 2.485401 3.778454 4.214045 14 H 2.696195 2.138397 3.485631 4.660269 4.870952 15 H 3.452487 2.147185 2.778174 4.225560 4.921724 16 H 4.665519 3.487421 2.140021 2.703991 4.046746 17 S 4.588213 3.513360 3.152772 4.051965 4.944148 18 O 5.837475 4.617118 4.027120 4.930316 6.007489 19 O 3.936892 2.982584 3.265596 4.338626 4.972195 6 7 8 9 10 6 C 0.000000 7 H 2.130849 0.000000 8 H 3.442407 5.012142 0.000000 9 H 2.182954 4.305078 2.492138 0.000000 10 H 1.088278 2.494710 4.305942 2.458102 0.000000 11 C 4.222451 4.659208 2.639979 4.574802 5.308550 12 H 4.928585 4.934513 3.717651 5.562755 6.011553 13 C 3.673192 2.632644 4.657122 5.301371 4.570551 14 H 4.038748 2.428092 5.611117 5.930252 4.758220 15 H 4.603624 3.713537 4.931438 6.005987 5.562082 16 H 4.882068 5.614774 2.440419 4.767054 5.940405 17 S 5.179393 5.191338 4.339950 5.802456 6.133721 18 O 6.412260 6.473941 4.971890 6.819130 7.410165 19 O 4.796947 4.282394 4.929930 5.932473 5.678522 11 12 13 14 15 11 C 0.000000 12 H 1.080784 0.000000 13 C 2.942651 2.715718 0.000000 14 H 4.023610 3.741000 1.081373 0.000000 15 H 2.707507 2.104822 1.080896 1.799274 0.000000 16 H 1.080675 1.795385 4.023092 5.103822 3.731146 17 S 2.785467 2.787293 3.521129 4.273584 3.233526 18 O 3.203986 2.984957 4.499464 5.295942 3.922214 19 O 3.273081 3.110408 2.663330 3.152385 2.549621 16 17 18 19 16 H 0.000000 17 S 3.203417 0.000000 18 O 3.283857 1.413720 0.000000 19 O 4.032121 1.415323 2.598013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927554 0.6344061 0.5613839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650765203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574016535E-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 0.000549206 -0.000068792 0.000290148 2 6 0.000573324 0.000104389 0.000436256 3 6 0.000363028 0.000141815 0.000380442 4 6 0.000009569 0.000045832 0.000009152 5 6 -0.000107613 -0.000097842 -0.000288161 6 6 0.000172050 -0.000140652 -0.000092042 7 1 0.000067244 -0.000014102 0.000040620 8 1 -0.000015391 0.000009479 -0.000005496 9 1 -0.000040776 -0.000007373 -0.000050020 10 1 0.000007266 -0.000021697 -0.000020533 11 6 0.000521555 0.000273748 0.000747398 12 1 0.000051311 0.000034521 0.000060232 13 6 0.000855300 0.000200230 0.000722014 14 1 0.000094235 0.000006498 0.000086049 15 1 0.000069838 0.000025297 0.000062164 16 1 0.000037717 0.000026851 0.000076637 17 16 -0.001799984 0.000146374 -0.001346918 18 8 -0.000032168 -0.000860179 -0.000222950 19 8 -0.001375711 0.000195605 -0.000884993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799984 RMS 0.000462890 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632758 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57765 # 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 2.273379 1.193562 -0.084315 2 6 0 1.028887 0.849357 0.621696 3 6 0 0.690406 -0.591734 0.744762 4 6 0 1.624212 -1.554130 0.136518 5 6 0 2.752750 -1.160276 -0.485606 6 6 0 3.086332 0.253326 -0.603796 7 1 0 2.503846 2.256332 -0.169057 8 1 0 1.363987 -2.608227 0.230075 9 1 0 3.449966 -1.875789 -0.920252 10 1 0 4.007004 0.509584 -1.124448 11 6 0 -0.422388 -1.029388 1.363630 12 1 0 -1.106553 -0.390906 1.904165 13 6 0 0.236437 1.826247 1.098088 14 1 0 0.456263 2.878298 0.979344 15 1 0 -0.695132 1.651849 1.617758 16 1 0 -0.683876 -2.074671 1.445880 17 16 0 -2.088391 -0.142466 -0.714350 18 8 0 -3.233201 -0.773959 -0.177720 19 8 0 -1.633235 1.196732 -0.738006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471629 0.000000 3 C 2.525957 1.485415 0.000000 4 C 2.831960 2.523204 1.472468 0.000000 5 C 2.435443 2.869921 2.467855 1.347500 0.000000 6 C 1.347143 2.467825 2.876317 2.439827 1.457229 7 H 1.090769 2.186407 3.497873 3.922596 3.440257 8 H 3.921662 3.495790 2.187432 1.089766 2.130123 9 H 3.391764 3.957985 3.469329 2.133918 1.089489 10 H 2.134282 3.468955 3.963164 3.395092 2.183965 11 C 3.782223 2.487237 1.346421 2.443303 3.676725 12 H 4.229484 2.782639 2.147931 3.454670 4.604037 13 C 2.438749 1.345080 2.485470 3.778556 4.214171 14 H 2.696594 2.138320 3.485825 4.660567 4.871346 15 H 3.452410 2.146712 2.777680 4.225131 4.921390 16 H 4.665640 3.487516 2.139934 2.704193 4.046869 17 S 4.605101 3.533575 3.170578 4.062043 4.952263 18 O 5.848272 4.630293 4.034708 4.929693 6.006300 19 O 3.960928 3.009377 3.285806 4.352355 4.985584 6 7 8 9 10 6 C 0.000000 7 H 2.130803 0.000000 8 H 3.442426 5.012237 0.000000 9 H 2.183004 4.305097 2.492192 0.000000 10 H 1.088294 2.494671 4.305928 2.458047 0.000000 11 C 4.222231 4.659177 2.639852 4.574674 5.308341 12 H 4.928000 4.933670 3.717884 5.562740 6.010977 13 C 3.673198 2.632826 4.657185 5.301465 4.570606 14 H 4.039068 2.428634 5.611357 5.930604 4.758625 15 H 4.603329 3.713700 4.930912 6.005628 5.561883 16 H 4.882131 5.614907 2.440617 4.767261 5.940481 17 S 5.191014 5.209628 4.346359 5.806910 6.143874 18 O 6.416646 6.488178 4.966385 6.813964 7.413794 19 O 4.814803 4.308352 4.939457 5.942434 5.695068 11 12 13 14 15 11 C 0.000000 12 H 1.080703 0.000000 13 C 2.942654 2.714618 0.000000 14 H 4.023644 3.739703 1.081312 0.000000 15 H 2.707029 2.103365 1.080876 1.799294 0.000000 16 H 1.080628 1.795479 4.023070 5.103868 3.730499 17 S 2.807169 2.807552 3.544798 4.297544 3.255682 18 O 3.215847 3.000601 4.519640 5.318827 3.943359 19 O 3.292208 3.127148 2.695033 3.184801 2.576198 16 17 18 19 16 H 0.000000 17 S 3.220663 0.000000 18 O 3.290439 1.413274 0.000000 19 O 4.046321 1.414630 2.599507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822827 0.6309454 0.5593161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3990919310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783248316E-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=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 0.000516195 -0.000067827 0.000266912 2 6 0.000536371 0.000098711 0.000401289 3 6 0.000334024 0.000135865 0.000344768 4 6 0.000001655 0.000045556 0.000004970 5 6 -0.000099601 -0.000091645 -0.000258017 6 6 0.000166426 -0.000134660 -0.000074765 7 1 0.000063126 -0.000014084 0.000037241 8 1 -0.000015485 0.000009590 -0.000005691 9 1 -0.000038182 -0.000006573 -0.000044611 10 1 0.000007720 -0.000020779 -0.000017398 11 6 0.000469995 0.000262691 0.000666595 12 1 0.000047914 0.000032391 0.000056214 13 6 0.000798900 0.000187872 0.000658168 14 1 0.000087301 0.000006339 0.000076643 15 1 0.000066486 0.000024154 0.000059132 16 1 0.000032622 0.000025732 0.000067021 17 16 -0.001659368 0.000120809 -0.001232602 18 8 -0.000010557 -0.000802283 -0.000209946 19 8 -0.001305542 0.000188140 -0.000795922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659368 RMS 0.000427613 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84695 # 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 2.281090 1.192719 -0.080255 2 6 0 1.036889 0.850980 0.627755 3 6 0 0.695211 -0.589658 0.749988 4 6 0 1.624215 -1.553541 0.136520 5 6 0 2.751273 -1.161740 -0.489439 6 6 0 3.089076 0.251171 -0.604963 7 1 0 2.515176 2.254891 -0.162379 8 1 0 1.361183 -2.607055 0.228895 9 1 0 3.444374 -1.878275 -0.928898 10 1 0 4.009027 0.505709 -1.127762 11 6 0 -0.415334 -1.025381 1.373667 12 1 0 -1.098434 -0.384834 1.912965 13 6 0 0.248592 1.829052 1.108061 14 1 0 0.471983 2.880687 0.992857 15 1 0 -0.683386 1.655928 1.627392 16 1 0 -0.678441 -2.070099 1.457361 17 16 0 -2.097492 -0.141623 -0.721389 18 8 0 -3.233740 -0.783392 -0.179868 19 8 0 -1.648160 1.198837 -0.746892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471768 0.000000 3 C 2.526101 1.485638 0.000000 4 C 2.832035 2.523486 1.472570 0.000000 5 C 2.435567 2.870240 2.467965 1.347439 0.000000 6 C 1.347098 2.467963 2.876365 2.439795 1.457318 7 H 1.090757 2.186462 3.498020 3.922666 3.440361 8 H 3.921745 3.496035 2.187452 1.089775 2.130091 9 H 3.391818 3.958281 3.469451 2.133904 1.089465 10 H 2.134250 3.469101 3.963225 3.395032 2.183984 11 C 3.782137 2.487180 1.346157 2.443204 3.676569 12 H 4.228804 2.781834 2.147471 3.454627 4.603843 13 C 2.438865 1.344890 2.485526 3.778646 4.214292 14 H 2.696975 2.138254 3.485988 4.660829 4.871713 15 H 3.452353 2.146290 2.777233 4.224738 4.921089 16 H 4.665734 3.487593 2.139860 2.704382 4.046985 17 S 4.622067 3.553842 3.188240 4.071932 4.960339 18 O 5.859035 4.643457 4.042131 4.928789 6.004945 19 O 3.985405 3.036470 3.306169 4.366284 4.999362 6 7 8 9 10 6 C 0.000000 7 H 2.130760 0.000000 8 H 3.442439 5.012316 0.000000 9 H 2.183050 4.305116 2.492245 0.000000 10 H 1.088310 2.494633 4.305913 2.457999 0.000000 11 C 4.222020 4.659132 2.639736 4.574557 5.308140 12 H 4.927444 4.932888 3.718074 5.562702 6.010428 13 C 3.673215 2.633014 4.657234 5.301556 4.570669 14 H 4.039377 2.429162 5.611562 5.930933 4.759016 15 H 4.603067 3.713871 4.930424 6.005299 5.561710 16 H 4.882178 5.615006 2.440803 4.767455 5.940539 17 S 5.202724 5.228047 4.352451 5.811308 6.154166 18 O 6.420984 6.502423 4.960459 6.808599 7.417409 19 O 4.833179 4.334775 4.949052 5.952785 5.712203 11 12 13 14 15 11 C 0.000000 12 H 1.080633 0.000000 13 C 2.942640 2.713603 0.000000 14 H 4.023645 3.738508 1.081255 0.000000 15 H 2.706593 2.102029 1.080861 1.799319 0.000000 16 H 1.080586 1.795574 4.023031 5.103873 3.729908 17 S 2.828417 2.827912 3.568551 4.321481 3.278362 18 O 3.227296 3.016343 4.539852 5.341642 3.964943 19 O 3.311159 3.144050 2.726847 3.217196 2.603257 16 17 18 19 16 H 0.000000 17 S 3.237233 0.000000 18 O 3.296314 1.412860 0.000000 19 O 4.060176 1.413995 2.600925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720567 0.6275093 0.5572310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366667124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826897399E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 0.000483701 -0.000066431 0.000244164 2 6 0.000501126 0.000093326 0.000368993 3 6 0.000307023 0.000129645 0.000312338 4 6 -0.000005070 0.000044903 0.000001488 5 6 -0.000091430 -0.000085821 -0.000230004 6 6 0.000160499 -0.000128850 -0.000060001 7 1 0.000059036 -0.000013909 0.000033870 8 1 -0.000015452 0.000009665 -0.000005839 9 1 -0.000035553 -0.000005890 -0.000039624 10 1 0.000008026 -0.000019880 -0.000014697 11 6 0.000424924 0.000251000 0.000596744 12 1 0.000044845 0.000030306 0.000052436 13 6 0.000747680 0.000175737 0.000602909 14 1 0.000081147 0.000006021 0.000068759 15 1 0.000063375 0.000022954 0.000056200 16 1 0.000028332 0.000024617 0.000058881 17 16 -0.001532611 0.000100337 -0.001131244 18 8 0.000009317 -0.000747949 -0.000197569 19 8 -0.001238916 0.000180220 -0.000717806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532611 RMS 0.000395823 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096324 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11625 # 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 2.288871 1.191831 -0.076248 2 6 0 1.044967 0.852610 0.633759 3 6 0 0.699980 -0.587515 0.755101 4 6 0 1.624118 -1.552915 0.136473 5 6 0 2.749815 -1.163225 -0.493123 6 6 0 3.091930 0.248945 -0.605994 7 1 0 2.526600 2.253374 -0.155839 8 1 0 1.358176 -2.605816 0.227601 9 1 0 3.438808 -1.880806 -0.937251 10 1 0 4.011227 0.501717 -1.130826 11 6 0 -0.408451 -1.021260 1.383392 12 1 0 -1.090242 -0.378715 1.921851 13 6 0 0.260856 1.831903 1.117948 14 1 0 0.487754 2.883086 1.006004 15 1 0 -0.671317 1.660139 1.637355 16 1 0 -0.673334 -2.065394 1.468277 17 16 0 -2.106550 -0.140836 -0.728386 18 8 0 -3.234093 -0.792921 -0.182022 19 8 0 -1.663427 1.201041 -0.755555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471896 0.000000 3 C 2.526220 1.485833 0.000000 4 C 2.832097 2.523739 1.472660 0.000000 5 C 2.435681 2.870533 2.468062 1.347384 0.000000 6 C 1.347059 2.468087 2.876398 2.439760 1.457397 7 H 1.090744 2.186513 3.498142 3.922722 3.440455 8 H 3.921816 3.496252 2.187469 1.089785 2.130063 9 H 3.391870 3.958549 3.469559 2.133893 1.089442 10 H 2.134221 3.469233 3.963269 3.394974 2.184000 11 C 3.782045 2.487119 1.345921 2.443112 3.676426 12 H 4.228169 2.781089 2.147044 3.454572 4.603650 13 C 2.438983 1.344724 2.485572 3.778726 4.214411 14 H 2.697338 2.138196 3.486124 4.661063 4.872056 15 H 3.452312 2.145912 2.776828 4.224379 4.920819 16 H 4.665805 3.487654 2.139799 2.704556 4.047092 17 S 4.639074 3.574134 3.205755 4.081645 4.968391 18 O 5.869716 4.656568 4.049362 4.927600 6.003422 19 O 4.010262 3.063820 3.326666 4.380403 5.013515 6 7 8 9 10 6 C 0.000000 7 H 2.130721 0.000000 8 H 3.442447 5.012381 0.000000 9 H 2.183094 4.305133 2.492298 0.000000 10 H 1.088324 2.494597 4.305899 2.457957 0.000000 11 C 4.221817 4.659075 2.639629 4.574451 5.307947 12 H 4.926917 4.932163 3.718227 5.562646 6.009906 13 C 3.673242 2.633205 4.657272 5.301644 4.570739 14 H 4.039674 2.429673 5.611737 5.931242 4.759393 15 H 4.602837 3.714047 4.929971 6.004999 5.561563 16 H 4.882210 5.615077 2.440977 4.767636 5.940582 17 S 5.214508 5.246535 4.358252 5.815678 6.164578 18 O 6.425247 6.516609 4.954122 6.803050 7.420983 19 O 4.852038 4.361581 4.958714 5.963522 5.729885 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 C 2.942613 2.712666 0.000000 14 H 4.023620 3.737404 1.081202 0.000000 15 H 2.706195 2.100799 1.080849 1.799347 0.000000 16 H 1.080549 1.795669 4.022980 5.103849 3.729368 17 S 2.849261 2.848372 3.592389 4.345414 3.301535 18 O 3.238351 3.032152 4.560076 5.364381 3.986911 19 O 3.329967 3.161119 2.758780 3.249607 2.630793 16 17 18 19 16 H 0.000000 17 S 3.253207 0.000000 18 O 3.301539 1.412474 0.000000 19 O 4.073734 1.413411 2.602272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620634 0.6241003 0.5551322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779104548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110720985870E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 0.000452101 -0.000064737 0.000222425 2 6 0.000467775 0.000088108 0.000339516 3 6 0.000282272 0.000123203 0.000283402 4 6 -0.000010464 0.000043917 -0.000000966 5 6 -0.000083530 -0.000080363 -0.000204483 6 6 0.000154067 -0.000123167 -0.000047813 7 1 0.000055046 -0.000013612 0.000030622 8 1 -0.000015265 0.000009698 -0.000005871 9 1 -0.000032990 -0.000005299 -0.000035112 10 1 0.000008157 -0.000018991 -0.000012429 11 6 0.000385556 0.000238887 0.000536457 12 1 0.000042070 0.000028273 0.000048909 13 6 0.000700587 0.000163770 0.000554460 14 1 0.000075587 0.000005593 0.000062049 15 1 0.000060437 0.000021699 0.000053323 16 1 0.000024732 0.000023508 0.000051994 17 16 -0.001418410 0.000084363 -0.001041610 18 8 0.000027655 -0.000696900 -0.000185990 19 8 -0.001175383 0.000172049 -0.000648885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418410 RMS 0.000367116 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377601 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38556 # 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 2.296693 1.190899 -0.072314 2 6 0 1.053103 0.854242 0.639701 3 6 0 0.704710 -0.585317 0.760107 4 6 0 1.623929 -1.552257 0.136387 5 6 0 2.748383 -1.164728 -0.496649 6 6 0 3.094874 0.246655 -0.606902 7 1 0 2.538070 2.251785 -0.149477 8 1 0 1.354990 -2.604518 0.226214 9 1 0 3.433288 -1.883378 -0.945296 10 1 0 4.013577 0.497622 -1.133667 11 6 0 -0.401721 -1.017045 1.392841 12 1 0 -1.081982 -0.372562 1.930818 13 6 0 0.273220 1.834786 1.127765 14 1 0 0.503576 2.885483 1.018840 15 1 0 -0.658952 1.664453 1.647627 16 1 0 -0.668519 -2.060578 1.478695 17 16 0 -2.115565 -0.140092 -0.735353 18 8 0 -3.234249 -0.802528 -0.184178 19 8 0 -1.679009 1.203339 -0.764003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472012 0.000000 3 C 2.526317 1.486003 0.000000 4 C 2.832150 2.523966 1.472740 0.000000 5 C 2.435788 2.870802 2.468147 1.347334 0.000000 6 C 1.347024 2.468200 2.876417 2.439722 1.457468 7 H 1.090732 2.186562 3.498242 3.922768 3.440541 8 H 3.921876 3.496445 2.187482 1.089794 2.130040 9 H 3.391920 3.958795 3.469654 2.133884 1.089420 10 H 2.134197 3.469354 3.963299 3.394917 2.184014 11 C 3.781949 2.487056 1.345708 2.443028 3.676294 12 H 4.227575 2.780399 2.146648 3.454507 4.603457 13 C 2.439103 1.344578 2.485610 3.778797 4.214527 14 H 2.697684 2.138145 3.486237 4.661271 4.872378 15 H 3.452287 2.145574 2.776460 4.224052 4.920581 16 H 4.665857 3.487703 2.139748 2.704718 4.047191 17 S 4.656091 3.594431 3.223132 4.091205 4.976429 18 O 5.880271 4.669588 4.056385 4.926129 6.001726 19 O 4.035443 3.091390 3.347286 4.394703 5.028024 6 7 8 9 10 6 C 0.000000 7 H 2.130684 0.000000 8 H 3.442451 5.012434 0.000000 9 H 2.183134 4.305150 2.492349 0.000000 10 H 1.088339 2.494562 4.305884 2.457921 0.000000 11 C 4.221621 4.659009 2.639531 4.574353 5.307760 12 H 4.926417 4.931490 3.718351 5.562576 6.009410 13 C 3.673277 2.633397 4.657299 5.301731 4.570816 14 H 4.039960 2.430165 5.611886 5.931532 4.759755 15 H 4.602637 3.714228 4.929552 6.004730 5.561440 16 H 4.882230 5.615126 2.441140 4.767804 5.940610 17 S 5.226352 5.265040 4.363801 5.820042 6.175089 18 O 6.429408 6.530674 4.947394 6.797322 7.424480 19 O 4.871333 4.388694 4.968446 5.974636 5.748063 11 12 13 14 15 11 C 0.000000 12 H 1.080524 0.000000 13 C 2.942575 2.711798 0.000000 14 H 4.023576 3.736382 1.081153 0.000000 15 H 2.705830 2.099662 1.080839 1.799377 0.000000 16 H 1.080516 1.795764 4.022920 5.103802 3.728873 17 S 2.869760 2.868938 3.616303 4.369348 3.325162 18 O 3.249034 3.048005 4.580279 5.387023 4.009198 19 O 3.348664 3.178359 2.790826 3.282045 2.658779 16 17 18 19 16 H 0.000000 17 S 3.268673 0.000000 18 O 3.306177 1.412116 0.000000 19 O 4.087046 1.412873 2.603550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522860 0.6207202 0.5530232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229125771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479463127E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 0.000421677 -0.000062870 0.000202018 2 6 0.000436365 0.000082985 0.000312791 3 6 0.000259829 0.000116559 0.000257987 4 6 -0.000014462 0.000042634 -0.000002265 5 6 -0.000076193 -0.000075268 -0.000181584 6 6 0.000147008 -0.000117544 -0.000038095 7 1 0.000051202 -0.000013227 0.000027564 8 1 -0.000014917 0.000009677 -0.000005754 9 1 -0.000030562 -0.000004773 -0.000031084 10 1 0.000008103 -0.000018105 -0.000010576 11 6 0.000351208 0.000226484 0.000484523 12 1 0.000039558 0.000026291 0.000045638 13 6 0.000656761 0.000151979 0.000511330 14 1 0.000070481 0.000005102 0.000056232 15 1 0.000057611 0.000020401 0.000050452 16 1 0.000021724 0.000022407 0.000046182 17 16 -0.001315439 0.000072298 -0.000962474 18 8 0.000044611 -0.000648822 -0.000175336 19 8 -0.001114566 0.000163793 -0.000587550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315439 RMS 0.000341108 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703398 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.65486 # 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 2.304531 1.189926 -0.068469 2 6 0 1.061281 0.855868 0.645581 3 6 0 0.709402 -0.583078 0.765019 4 6 0 1.623663 -1.551574 0.136280 5 6 0 2.746977 -1.166248 -0.500020 6 6 0 3.097890 0.244307 -0.607709 7 1 0 2.549543 2.250131 -0.143318 8 1 0 1.351654 -2.603168 0.224768 9 1 0 3.427823 -1.885982 -0.953034 10 1 0 4.016046 0.493435 -1.136325 11 6 0 -0.395123 -1.012757 1.402055 12 1 0 -1.073658 -0.366392 1.939868 13 6 0 0.285665 1.837684 1.137519 14 1 0 0.519435 2.887867 1.031396 15 1 0 -0.646324 1.668843 1.658177 16 1 0 -0.663956 -2.055675 1.488683 17 16 0 -2.124543 -0.139375 -0.742309 18 8 0 -3.234194 -0.812199 -0.186334 19 8 0 -1.694881 1.205728 -0.772241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472119 0.000000 3 C 2.526397 1.486153 0.000000 4 C 2.832194 2.524170 1.472810 0.000000 5 C 2.435888 2.871050 2.468223 1.347290 0.000000 6 C 1.346994 2.468303 2.876425 2.439683 1.457533 7 H 1.090719 2.186608 3.498324 3.922804 3.440620 8 H 3.921929 3.496617 2.187492 1.089802 2.130020 9 H 3.391969 3.959019 3.469738 2.133876 1.089399 10 H 2.134175 3.469465 3.963318 3.394861 2.184025 11 C 3.781849 2.486991 1.345516 2.442950 3.676172 12 H 4.227020 2.779759 2.146281 3.454435 4.603268 13 C 2.439224 1.344450 2.485639 3.778860 4.214641 14 H 2.698012 2.138099 3.486331 4.661457 4.872681 15 H 3.452276 2.145272 2.776125 4.223753 4.920371 16 H 4.665893 3.487742 2.139706 2.704868 4.047281 17 S 4.673093 3.614723 3.240394 4.100643 4.984464 18 O 5.890660 4.682482 4.063191 4.924381 5.999847 19 O 4.060892 3.119143 3.368023 4.409179 5.042865 6 7 8 9 10 6 C 0.000000 7 H 2.130651 0.000000 8 H 3.442451 5.012478 0.000000 9 H 2.183171 4.305165 2.492399 0.000000 10 H 1.088352 2.494529 4.305869 2.457891 0.000000 11 C 4.221433 4.658935 2.639439 4.574263 5.307579 12 H 4.925942 4.930866 3.718449 5.562496 6.008939 13 C 3.673320 2.633590 4.657318 5.301816 4.570898 14 H 4.040235 2.430637 5.612013 5.931805 4.760105 15 H 4.602464 3.714411 4.929163 6.004488 5.561342 16 H 4.882239 5.615155 2.441293 4.767959 5.940627 17 S 5.238237 5.283523 4.369148 5.824415 6.185672 18 O 6.433432 6.544566 4.940301 6.791415 7.427863 19 O 4.891018 4.416046 4.978262 5.986105 5.766681 11 12 13 14 15 11 C 0.000000 12 H 1.080482 0.000000 13 C 2.942528 2.710992 0.000000 14 H 4.023515 3.735434 1.081108 0.000000 15 H 2.705491 2.098606 1.080831 1.799408 0.000000 16 H 1.080487 1.795856 4.022852 5.103737 3.728414 17 S 2.889981 2.889631 3.640277 4.393272 3.349196 18 O 3.259376 3.063886 4.600422 5.409537 4.031732 19 O 3.367286 3.195781 2.822962 3.314497 2.687169 16 17 18 19 16 H 0.000000 17 S 3.283724 0.000000 18 O 3.310293 1.411781 0.000000 19 O 4.100163 1.412377 2.604766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427059 0.6173707 0.5509077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717335859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114386652E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 0.000392575 -0.000060926 0.000183086 2 6 0.000406853 0.000077878 0.000288622 3 6 0.000239658 0.000109742 0.000235930 4 6 -0.000017120 0.000041081 -0.000002428 5 6 -0.000069566 -0.000070520 -0.000161257 6 6 0.000139330 -0.000111934 -0.000030631 7 1 0.000047531 -0.000012789 0.000024737 8 1 -0.000014421 0.000009594 -0.000005483 9 1 -0.000028312 -0.000004293 -0.000027523 10 1 0.000007874 -0.000017218 -0.000009094 11 6 0.000321305 0.000213875 0.000439894 12 1 0.000037282 0.000024365 0.000042628 13 6 0.000615511 0.000140426 0.000472307 14 1 0.000065728 0.000004579 0.000051102 15 1 0.000054847 0.000019083 0.000047550 16 1 0.000019229 0.000021302 0.000041288 17 16 -0.001222484 0.000063523 -0.000892625 18 8 0.000060335 -0.000603402 -0.000165710 19 8 -0.001056154 0.000155633 -0.000532394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222484 RMS 0.000317449 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083538 at pt 71 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92417 # 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 2.312363 1.188913 -0.064720 2 6 0 1.069487 0.857480 0.651403 3 6 0 0.714062 -0.580811 0.769859 4 6 0 1.623336 -1.550871 0.136173 5 6 0 2.745599 -1.167783 -0.503240 6 6 0 3.100954 0.241907 -0.608435 7 1 0 2.560987 2.248417 -0.137375 8 1 0 1.348202 -2.601775 0.223301 9 1 0 3.422416 -1.888613 -0.960478 10 1 0 4.018599 0.489169 -1.138841 11 6 0 -0.388631 -1.008420 1.411078 12 1 0 -1.065267 -0.360224 1.949009 13 6 0 0.298172 1.840583 1.147208 14 1 0 0.535309 2.890226 1.043688 15 1 0 -0.633474 1.673280 1.668961 16 1 0 -0.659601 -2.050707 1.498315 17 16 0 -2.133489 -0.138669 -0.749271 18 8 0 -3.233916 -0.821918 -0.188491 19 8 0 -1.711016 1.208206 -0.780266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472216 0.000000 3 C 2.526462 1.486284 0.000000 4 C 2.832231 2.524354 1.472872 0.000000 5 C 2.435982 2.871279 2.468291 1.347249 0.000000 6 C 1.346968 2.468397 2.876424 2.439642 1.457591 7 H 1.090707 2.186652 3.498391 3.922832 3.440692 8 H 3.921973 3.496770 2.187499 1.089811 2.130003 9 H 3.392015 3.959225 3.469812 2.133871 1.089378 10 H 2.134155 3.469566 3.963327 3.394807 2.184035 11 C 3.781748 2.486925 1.345341 2.442877 3.676059 12 H 4.226501 2.779165 2.145941 3.454359 4.603083 13 C 2.439345 1.344336 2.485660 3.778916 4.214752 14 H 2.698324 2.138057 3.486407 4.661623 4.872967 15 H 3.452277 2.145001 2.775818 4.223480 4.920186 16 H 4.665917 3.487772 2.139671 2.705007 4.047365 17 S 4.690062 3.635004 3.257574 4.109995 4.992505 18 O 5.900845 4.695219 4.069778 4.922365 5.997774 19 O 4.086558 3.147043 3.388874 4.423829 5.058011 6 7 8 9 10 6 C 0.000000 7 H 2.130621 0.000000 8 H 3.442449 5.012514 0.000000 9 H 2.183206 4.305180 2.492448 0.000000 10 H 1.088366 2.494498 4.305855 2.457864 0.000000 11 C 4.221251 4.658856 2.639353 4.574178 5.307404 12 H 4.925493 4.930286 3.718528 5.562408 6.008492 13 C 3.673368 2.633782 4.657328 5.301900 4.570986 14 H 4.040500 2.431090 5.612121 5.932063 4.760443 15 H 4.602317 3.714595 4.928800 6.004272 5.561264 16 H 4.882238 5.615170 2.441436 4.768103 5.940632 17 S 5.250149 5.301952 4.374352 5.828807 6.196299 18 O 6.437287 6.558237 4.932876 6.785320 7.431089 19 O 4.911040 4.443575 4.988177 5.997907 5.785679 11 12 13 14 15 11 C 0.000000 12 H 1.080446 0.000000 13 C 2.942472 2.710240 0.000000 14 H 4.023441 3.734551 1.081065 0.000000 15 H 2.705174 2.097620 1.080825 1.799439 0.000000 16 H 1.080461 1.795946 4.022778 5.103657 3.727986 17 S 2.910001 2.910481 3.664293 4.417169 3.373581 18 O 3.269412 3.079790 4.620460 5.431881 4.054434 19 O 3.385871 3.213395 2.855152 3.346935 2.715898 16 17 18 19 16 H 0.000000 17 S 3.298467 0.000000 18 O 3.313961 1.411469 0.000000 19 O 4.113140 1.411919 2.605921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333029 0.6140526 0.5487889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244011485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636158536E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 0.000364873 -0.000058969 0.000165647 2 6 0.000379145 0.000072753 0.000266727 3 6 0.000221618 0.000102769 0.000216944 4 6 -0.000018560 0.000039282 -0.000001566 5 6 -0.000063689 -0.000066090 -0.000143356 6 6 0.000131111 -0.000106336 -0.000025099 7 1 0.000044044 -0.000012322 0.000022151 8 1 -0.000013795 0.000009442 -0.000005069 9 1 -0.000026256 -0.000003841 -0.000024390 10 1 0.000007491 -0.000016329 -0.000007934 11 6 0.000295368 0.000201127 0.000401675 12 1 0.000035223 0.000022495 0.000039891 13 6 0.000576309 0.000129179 0.000436427 14 1 0.000061245 0.000004053 0.000046490 15 1 0.000052110 0.000017761 0.000044611 16 1 0.000017182 0.000020189 0.000037190 17 16 -0.001138410 0.000057558 -0.000830940 18 8 0.000074920 -0.000560398 -0.000157168 19 8 -0.000999931 0.000147678 -0.000482229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138410 RMS 0.000295836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537582 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19348 # 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 2.320170 1.187860 -0.061073 2 6 0 1.077709 0.859069 0.657170 3 6 0 0.718699 -0.578530 0.774649 4 6 0 1.622965 -1.550157 0.136088 5 6 0 2.744244 -1.169332 -0.506318 6 6 0 3.104046 0.239462 -0.609105 7 1 0 2.572371 2.246646 -0.131655 8 1 0 1.344671 -2.600350 0.221854 9 1 0 3.417066 -1.891265 -0.967649 10 1 0 4.021200 0.484837 -1.141259 11 6 0 -0.382217 -1.004054 1.419960 12 1 0 -1.056800 -0.354077 1.958260 13 6 0 0.310715 1.843467 1.156822 14 1 0 0.551167 2.892549 1.055716 15 1 0 -0.620447 1.677738 1.679928 16 1 0 -0.655405 -2.045698 1.507669 17 16 0 -2.142410 -0.137954 -0.756263 18 8 0 -3.233402 -0.831671 -0.190653 19 8 0 -1.727388 1.210771 -0.788071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472306 0.000000 3 C 2.526514 1.486399 0.000000 4 C 2.832262 2.524520 1.472927 0.000000 5 C 2.436070 2.871490 2.468351 1.347213 0.000000 6 C 1.346945 2.468483 2.876415 2.439601 1.457643 7 H 1.090695 2.186694 3.498444 3.922853 3.440759 8 H 3.922012 3.496905 2.187504 1.089820 2.129989 9 H 3.392060 3.959414 3.469878 2.133867 1.089358 10 H 2.134138 3.469659 3.963327 3.394753 2.184042 11 C 3.781646 2.486858 1.345182 2.442808 3.675953 12 H 4.226015 2.778612 2.145626 3.454281 4.602904 13 C 2.439466 1.344235 2.485674 3.778965 4.214861 14 H 2.698621 2.138019 3.486468 4.661771 4.873235 15 H 3.452288 2.144758 2.775535 4.223227 4.920023 16 H 4.665929 3.487794 2.139641 2.705136 4.047441 17 S 4.706984 3.655273 3.274713 4.119303 5.000560 18 O 5.910791 4.707769 4.076149 4.920089 5.995491 19 O 4.112393 3.175057 3.409844 4.438655 5.073437 6 7 8 9 10 6 C 0.000000 7 H 2.130592 0.000000 8 H 3.442445 5.012543 0.000000 9 H 2.183239 4.305194 2.492497 0.000000 10 H 1.088379 2.494469 4.305841 2.457840 0.000000 11 C 4.221075 4.658772 2.639273 4.574098 5.307233 12 H 4.925068 4.929746 3.718589 5.562316 6.008068 13 C 3.673421 2.633973 4.657331 5.301981 4.571077 14 H 4.040754 2.431524 5.612211 5.932306 4.760767 15 H 4.602191 3.714779 4.928459 6.004078 5.561205 16 H 4.882229 5.615171 2.441569 4.768235 5.940628 17 S 5.262072 5.320303 4.379479 5.833229 6.206946 18 O 6.440937 6.571645 4.925153 6.779025 7.434117 19 O 4.931351 4.471225 4.998213 6.010015 5.804997 11 12 13 14 15 11 C 0.000000 12 H 1.080416 0.000000 13 C 2.942409 2.709539 0.000000 14 H 4.023356 3.733728 1.081024 0.000000 15 H 2.704875 2.096699 1.080819 1.799468 0.000000 16 H 1.080439 1.796033 4.022697 5.103564 3.727583 17 S 2.929907 2.931534 3.688326 4.441011 3.398255 18 O 3.279184 3.095726 4.640347 5.454008 4.077222 19 O 3.404458 3.231218 2.887348 3.379310 2.744885 16 17 18 19 16 H 0.000000 17 S 3.313014 0.000000 18 O 3.317262 1.411177 0.000000 19 O 4.126035 1.411494 2.607020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240559 0.6107667 0.5466698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809089371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053793188E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 0.000338602 -0.000057058 0.000149670 2 6 0.000353121 0.000067581 0.000246768 3 6 0.000205544 0.000095654 0.000200723 4 6 -0.000018952 0.000037268 0.000000133 5 6 -0.000058529 -0.000061971 -0.000127642 6 6 0.000122491 -0.000100746 -0.000021173 7 1 0.000040748 -0.000011841 0.000019803 8 1 -0.000013063 0.000009222 -0.000004545 9 1 -0.000024399 -0.000003409 -0.000021645 10 1 0.000006982 -0.000015441 -0.000007037 11 6 0.000272989 0.000188301 0.000369100 12 1 0.000033369 0.000020680 0.000037418 13 6 0.000538763 0.000118319 0.000402954 14 1 0.000056981 0.000003549 0.000042280 15 1 0.000049368 0.000016452 0.000041629 16 1 0.000015532 0.000019065 0.000033781 17 16 -0.001062310 0.000053902 -0.000776347 18 8 0.000088499 -0.000519592 -0.000149769 19 8 -0.000945737 0.000140067 -0.000436100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062310 RMS 0.000276016 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070031 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46279 # 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 2.327935 1.186768 -0.057530 2 6 0 1.085936 0.860627 0.662885 3 6 0 0.723326 -0.576250 0.779417 4 6 0 1.622568 -1.549440 0.136047 5 6 0 2.742909 -1.170894 -0.509266 6 6 0 3.107143 0.236977 -0.609741 7 1 0 2.583673 2.244822 -0.126160 8 1 0 1.341096 -2.598903 0.220467 9 1 0 3.411766 -1.893931 -0.974570 10 1 0 4.023815 0.480452 -1.143620 11 6 0 -0.375848 -0.999683 1.428756 12 1 0 -1.048243 -0.347972 1.967647 13 6 0 0.323265 1.846322 1.166341 14 1 0 0.566970 2.894826 1.067466 15 1 0 -0.607294 1.682194 1.691015 16 1 0 -0.651316 -2.040676 1.516827 17 16 0 -2.151317 -0.137214 -0.763308 18 8 0 -3.232638 -0.841446 -0.192828 19 8 0 -1.743973 1.213427 -0.795640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472389 0.000000 3 C 2.526556 1.486500 0.000000 4 C 2.832288 2.524670 1.472976 0.000000 5 C 2.436153 2.871686 2.468405 1.347179 0.000000 6 C 1.346924 2.468561 2.876401 2.439559 1.457691 7 H 1.090683 2.186733 3.498486 3.922869 3.440820 8 H 3.922046 3.497026 2.187508 1.089828 2.129977 9 H 3.392103 3.959588 3.469937 2.133864 1.089339 10 H 2.134123 3.469745 3.963322 3.394702 2.184049 11 C 3.781543 2.486791 1.345036 2.442744 3.675853 12 H 4.225559 2.778099 2.145334 3.454202 4.602731 13 C 2.439585 1.344146 2.485682 3.779007 4.214965 14 H 2.698902 2.137984 3.486515 4.661902 4.873487 15 H 3.452307 2.144540 2.775271 4.222993 4.919879 16 H 4.665933 3.487810 2.139616 2.705256 4.047510 17 S 4.723850 3.675530 3.291858 4.128611 5.008641 18 O 5.920468 4.720104 4.082308 4.917564 5.992982 19 O 4.138352 3.203147 3.430935 4.453658 5.089117 6 7 8 9 10 6 C 0.000000 7 H 2.130566 0.000000 8 H 3.442439 5.012566 0.000000 9 H 2.183269 4.305208 2.492544 0.000000 10 H 1.088391 2.494441 4.305827 2.457819 0.000000 11 C 4.220904 4.658685 2.639198 4.574023 5.307067 12 H 4.924665 4.929241 3.718637 5.562222 6.007665 13 C 3.673478 2.634162 4.657326 5.302060 4.571170 14 H 4.040998 2.431941 5.612284 5.932535 4.761079 15 H 4.602083 3.714962 4.928136 6.003904 5.561161 16 H 4.882213 5.615162 2.441694 4.768357 5.940615 17 S 5.273994 5.338557 4.384595 5.837687 6.217589 18 O 6.444350 6.584753 4.917165 6.772515 7.436904 19 O 4.951903 4.498945 5.008391 6.022403 5.824579 11 12 13 14 15 11 C 0.000000 12 H 1.080390 0.000000 13 C 2.942340 2.708883 0.000000 14 H 4.023263 3.732959 1.080986 0.000000 15 H 2.704591 2.095838 1.080814 1.799496 0.000000 16 H 1.080418 1.796116 4.022610 5.103462 3.727202 17 S 2.949795 2.952847 3.712346 4.464761 3.423150 18 O 3.288742 3.111712 4.660030 5.475865 4.100007 19 O 3.423092 3.249271 2.919486 3.411558 2.774029 16 17 18 19 16 H 0.000000 17 S 3.327490 0.000000 18 O 3.320286 1.410902 0.000000 19 O 4.138911 1.411100 2.608066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149440 0.6075133 0.5445529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412228368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375194562E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 0.000313748 -0.000055219 0.000135052 2 6 0.000328657 0.000062370 0.000228439 3 6 0.000191231 0.000088412 0.000186916 4 6 -0.000018481 0.000035065 0.000002445 5 6 -0.000054005 -0.000058149 -0.000113857 6 6 0.000113648 -0.000095207 -0.000018490 7 1 0.000037641 -0.000011360 0.000017680 8 1 -0.000012255 0.000008937 -0.000003938 9 1 -0.000022727 -0.000002990 -0.000019240 10 1 0.000006384 -0.000014557 -0.000006350 11 6 0.000253829 0.000175463 0.000341485 12 1 0.000031719 0.000018920 0.000035222 13 6 0.000502611 0.000107924 0.000371353 14 1 0.000052893 0.000003083 0.000038381 15 1 0.000046611 0.000015170 0.000038627 16 1 0.000014229 0.000017926 0.000030971 17 16 -0.000993352 0.000052147 -0.000727893 18 8 0.000101143 -0.000480834 -0.000143527 19 8 -0.000893525 0.000132898 -0.000393277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993352 RMS 0.000257787 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693699 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73210 # 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 2.335644 1.185637 -0.054094 2 6 0 1.094156 0.862144 0.668549 3 6 0 0.727956 -0.573986 0.784191 4 6 0 1.622162 -1.548729 0.136069 5 6 0 2.741591 -1.172469 -0.512095 6 6 0 3.110227 0.234456 -0.610362 7 1 0 2.594871 2.242946 -0.120886 8 1 0 1.337512 -2.597448 0.219177 9 1 0 3.406512 -1.896607 -0.981269 10 1 0 4.026413 0.476025 -1.145961 11 6 0 -0.369487 -0.995332 1.437526 12 1 0 -1.039571 -0.341933 1.977206 13 6 0 0.335786 1.849135 1.175740 14 1 0 0.582677 2.897047 1.078911 15 1 0 -0.594067 1.686625 1.702154 16 1 0 -0.647274 -2.035665 1.525878 17 16 0 -2.160221 -0.136427 -0.770429 18 8 0 -3.231612 -0.851234 -0.195025 19 8 0 -1.760749 1.216176 -0.802955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472464 0.000000 3 C 2.526588 1.486588 0.000000 4 C 2.832309 2.524804 1.473020 0.000000 5 C 2.436231 2.871866 2.468453 1.347149 0.000000 6 C 1.346907 2.468633 2.876381 2.439518 1.457734 7 H 1.090671 2.186770 3.498519 3.922880 3.440877 8 H 3.922075 3.497132 2.187509 1.089836 2.129967 9 H 3.392144 3.959747 3.469990 2.133862 1.089321 10 H 2.134110 3.469823 3.963310 3.394651 2.184053 11 C 3.781439 2.486724 1.344902 2.442684 3.675759 12 H 4.225130 2.777621 2.145062 3.454123 4.602564 13 C 2.439703 1.344067 2.485683 3.779041 4.215065 14 H 2.699170 2.137951 3.486551 4.662017 4.873723 15 H 3.452332 2.144342 2.775025 4.222772 4.919749 16 H 4.665929 3.487820 2.139595 2.705368 4.047573 17 S 4.740653 3.695777 3.309058 4.137965 5.016760 18 O 5.929843 4.732197 4.088265 4.914798 5.990232 19 O 4.164392 3.231276 3.452154 4.468842 5.105026 6 7 8 9 10 6 C 0.000000 7 H 2.130542 0.000000 8 H 3.442431 5.012585 0.000000 9 H 2.183297 4.305220 2.492591 0.000000 10 H 1.088403 2.494415 4.305813 2.457801 0.000000 11 C 4.220738 4.658595 2.639127 4.573951 5.306905 12 H 4.924283 4.928769 3.718674 5.562126 6.007282 13 C 3.673536 2.634347 4.657313 5.302134 4.571264 14 H 4.041230 2.432341 5.612343 5.932748 4.761378 15 H 4.601990 3.715143 4.927829 6.003744 5.561129 16 H 4.882190 5.615144 2.441811 4.768469 5.940594 17 S 5.285906 5.356699 4.389770 5.842191 6.228207 18 O 6.447492 6.597526 4.908943 6.765772 7.439410 19 O 4.972653 4.526687 5.018735 6.035048 5.844376 11 12 13 14 15 11 C 0.000000 12 H 1.080369 0.000000 13 C 2.942267 2.708272 0.000000 14 H 4.023163 3.732241 1.080949 0.000000 15 H 2.704322 2.095036 1.080809 1.799522 0.000000 16 H 1.080400 1.796196 4.022521 5.103352 3.726841 17 S 2.969766 2.974489 3.736319 4.488375 3.448191 18 O 3.298143 3.127781 4.679457 5.497392 4.122700 19 O 3.441821 3.267583 2.951496 3.443602 2.803219 16 17 18 19 16 H 0.000000 17 S 3.342025 0.000000 18 O 3.323128 1.410644 0.000000 19 O 4.151838 1.410734 2.609061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059465 0.6042924 0.5424406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052858598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607423126E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 0.000290302 -0.000053472 0.000121708 2 6 0.000305654 0.000057117 0.000211484 3 6 0.000178483 0.000081086 0.000175181 4 6 -0.000017327 0.000032698 0.000005188 5 6 -0.000050033 -0.000054618 -0.000101771 6 6 0.000104762 -0.000089754 -0.000016751 7 1 0.000034718 -0.000010885 0.000015769 8 1 -0.000011399 0.000008595 -0.000003277 9 1 -0.000021224 -0.000002583 -0.000017125 10 1 0.000005731 -0.000013685 -0.000005820 11 6 0.000237599 0.000162681 0.000318241 12 1 0.000030259 0.000017219 0.000033286 13 6 0.000467682 0.000098060 0.000341248 14 1 0.000048966 0.000002667 0.000034739 15 1 0.000043831 0.000013936 0.000035619 16 1 0.000013237 0.000016770 0.000028686 17 16 -0.000930879 0.000051962 -0.000684707 18 8 0.000112946 -0.000444025 -0.000138447 19 8 -0.000843306 0.000126232 -0.000353250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930879 RMS 0.000240993 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416724 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00140 # 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 2.343280 1.184464 -0.050765 2 6 0 1.102355 0.863611 0.674160 3 6 0 0.732605 -0.571753 0.788998 4 6 0 1.621764 -1.548033 0.136175 5 6 0 2.740286 -1.174058 -0.514814 6 6 0 3.113280 0.231904 -0.610985 7 1 0 2.605944 2.241020 -0.115830 8 1 0 1.333952 -2.595996 0.218018 9 1 0 3.401295 -1.899288 -0.987770 10 1 0 4.028968 0.471567 -1.148312 11 6 0 -0.363093 -0.991025 1.446331 12 1 0 -1.030758 -0.335985 1.986984 13 6 0 0.348243 1.851894 1.184983 14 1 0 0.598237 2.899204 1.090012 15 1 0 -0.580826 1.691011 1.713269 16 1 0 -0.643218 -2.030694 1.534912 17 16 0 -2.169133 -0.135573 -0.777650 18 8 0 -3.230309 -0.861023 -0.197256 19 8 0 -1.777694 1.219026 -0.809990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472534 0.000000 3 C 2.526613 1.486665 0.000000 4 C 2.832326 2.524924 1.473060 0.000000 5 C 2.436305 2.872033 2.468497 1.347121 0.000000 6 C 1.346891 2.468698 2.876357 2.439476 1.457774 7 H 1.090659 2.186805 3.498543 3.922887 3.440929 8 H 3.922100 3.497226 2.187509 1.089845 2.129959 9 H 3.392183 3.959893 3.470038 2.133861 1.089302 10 H 2.134098 3.469894 3.963294 3.394602 2.184057 11 C 3.781336 2.486657 1.344779 2.442627 3.675670 12 H 4.224727 2.777176 2.144809 3.454045 4.602404 13 C 2.439817 1.343997 2.485679 3.779068 4.215159 14 H 2.699423 2.137921 3.486576 4.662117 4.873942 15 H 3.452362 2.144163 2.774793 4.222563 4.919630 16 H 4.665917 3.487825 2.139576 2.705470 4.047629 17 S 4.757387 3.716014 3.326367 4.147411 5.024931 18 O 5.938887 4.744019 4.094028 4.911800 5.987223 19 O 4.190471 3.259402 3.473506 4.484212 5.121144 6 7 8 9 10 6 C 0.000000 7 H 2.130520 0.000000 8 H 3.442423 5.012599 0.000000 9 H 2.183324 4.305231 2.492636 0.000000 10 H 1.088414 2.494390 4.305800 2.457784 0.000000 11 C 4.220577 4.658502 2.639061 4.573883 5.306745 12 H 4.923920 4.928324 3.718701 5.562029 6.006916 13 C 3.673594 2.634530 4.657292 5.302202 4.571357 14 H 4.041451 2.432725 5.612386 5.932946 4.761664 15 H 4.601909 3.715322 4.927533 6.003595 5.561105 16 H 4.882161 5.615117 2.441920 4.768572 5.940566 17 S 5.297801 5.374715 4.395070 5.846752 6.238787 18 O 6.450332 6.609929 4.900516 6.758778 7.441600 19 O 4.993559 4.554405 5.029267 6.047926 5.864339 11 12 13 14 15 11 C 0.000000 12 H 1.080352 0.000000 13 C 2.942191 2.707704 0.000000 14 H 4.023059 3.731572 1.080914 0.000000 15 H 2.704068 2.094295 1.080805 1.799547 0.000000 16 H 1.080383 1.796273 4.022429 5.103239 3.726499 17 S 2.989928 2.996542 3.760204 4.511804 3.473299 18 O 3.307448 3.143978 4.698568 5.518527 4.145208 19 O 3.460694 3.286188 2.983295 3.475349 2.832330 16 17 18 19 16 H 0.000000 17 S 3.356761 0.000000 18 O 3.325895 1.410401 0.000000 19 O 4.164886 1.410393 2.610007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970439 0.6011042 0.5403348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730307994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756934612E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 0.000268239 -0.000051826 0.000109529 2 6 0.000284020 0.000051842 0.000195664 3 6 0.000167117 0.000073703 0.000165225 4 6 -0.000015658 0.000030208 0.000008177 5 6 -0.000046514 -0.000051373 -0.000091141 6 6 0.000096020 -0.000084448 -0.000015665 7 1 0.000031977 -0.000010421 0.000014049 8 1 -0.000010521 0.000008206 -0.000002601 9 1 -0.000019875 -0.000002190 -0.000015267 10 1 0.000005050 -0.000012831 -0.000005405 11 6 0.000224030 0.000150035 0.000298828 12 1 0.000028993 0.000015577 0.000031602 13 6 0.000433898 0.000088788 0.000312426 14 1 0.000045181 0.000002315 0.000031304 15 1 0.000041039 0.000012757 0.000032642 16 1 0.000012518 0.000015600 0.000026859 17 16 -0.000874334 0.000053030 -0.000646029 18 8 0.000123991 -0.000409082 -0.000134514 19 8 -0.000795173 0.000120113 -0.000315685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874334 RMS 0.000225519 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251451 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27071 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350832 1.183249 -0.047544 2 6 0 1.110521 0.865019 0.679715 3 6 0 0.737286 -0.569568 0.793865 4 6 0 1.621391 -1.547363 0.136381 5 6 0 2.738992 -1.175661 -0.517433 6 6 0 3.116286 0.229325 -0.611624 7 1 0 2.616874 2.239045 -0.110989 8 1 0 1.330445 -2.594562 0.217016 9 1 0 3.396112 -1.901971 -0.994097 10 1 0 4.031456 0.467088 -1.150696 11 6 0 -0.356621 -0.986790 1.455238 12 1 0 -1.021766 -0.330155 1.997031 13 6 0 0.360594 1.854587 1.194032 14 1 0 0.613593 2.901290 1.100723 15 1 0 -0.567631 1.695334 1.724282 16 1 0 -0.639079 -2.025794 1.544025 17 16 0 -2.178065 -0.134631 -0.784993 18 8 0 -3.228716 -0.870806 -0.199536 19 8 0 -1.794786 1.221984 -0.816716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472598 0.000000 3 C 2.526631 1.486733 0.000000 4 C 2.832340 2.525032 1.473095 0.000000 5 C 2.436375 2.872187 2.468537 1.347095 0.000000 6 C 1.346877 2.468756 2.876329 2.439434 1.457810 7 H 1.090647 2.186838 3.498560 3.922890 3.440978 8 H 3.922121 3.497307 2.187508 1.089852 2.129953 9 H 3.392219 3.960026 3.470081 2.133860 1.089284 10 H 2.134088 3.469959 3.963273 3.394553 2.184059 11 C 3.781233 2.486591 1.344664 2.442573 3.675585 12 H 4.224345 2.776762 2.144573 3.453969 4.602251 13 C 2.439928 1.343934 2.485671 3.779087 4.215245 14 H 2.699663 2.137893 3.486592 4.662202 4.874145 15 H 3.452394 2.144000 2.774575 4.222361 4.919518 16 H 4.665899 3.487826 2.139559 2.705565 4.047678 17 S 4.774049 3.736237 3.343835 4.156995 5.033168 18 O 5.947570 4.755539 4.099605 4.908575 5.983940 19 O 4.216547 3.287482 3.494999 4.499771 5.137452 6 7 8 9 10 6 C 0.000000 7 H 2.130499 0.000000 8 H 3.442414 5.012609 0.000000 9 H 2.183348 4.305242 2.492681 0.000000 10 H 1.088424 2.494367 4.305787 2.457768 0.000000 11 C 4.220419 4.658407 2.638999 4.573817 5.306588 12 H 4.923574 4.927904 3.718722 5.561933 6.006567 13 C 3.673651 2.634708 4.657263 5.302264 4.571447 14 H 4.041659 2.433095 5.612416 5.933127 4.761935 15 H 4.601835 3.715496 4.927246 6.003453 5.561087 16 H 4.882126 5.615083 2.442022 4.768664 5.940529 17 S 5.309678 5.392593 4.400560 5.851381 6.249317 18 O 6.452841 6.621928 4.891912 6.751516 7.443438 19 O 5.014585 4.582052 5.040009 6.061021 5.884429 11 12 13 14 15 11 C 0.000000 12 H 1.080337 0.000000 13 C 2.942117 2.707180 0.000000 14 H 4.022955 3.730952 1.080880 0.000000 15 H 2.703830 2.093618 1.080800 1.799568 0.000000 16 H 1.080368 1.796346 4.022338 5.103123 3.726177 17 S 3.010393 3.019092 3.783955 4.534986 3.498389 18 O 3.316724 3.160354 4.717303 5.539198 4.167436 19 O 3.479766 3.305127 3.014789 3.506698 2.861230 16 17 18 19 16 H 0.000000 17 S 3.371839 0.000000 18 O 3.328697 1.410170 0.000000 19 O 4.178135 1.410075 2.610907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882182 0.5979487 0.5382374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443918991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829778529E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 0.000247544 -0.000050279 0.000098438 2 6 0.000263707 0.000046581 0.000180837 3 6 0.000156952 0.000066304 0.000156799 4 6 -0.000013623 0.000027620 0.000011259 5 6 -0.000043370 -0.000048412 -0.000081772 6 6 0.000087566 -0.000079342 -0.000015027 7 1 0.000029412 -0.000009966 0.000012502 8 1 -0.000009639 0.000007778 -0.000001929 9 1 -0.000018661 -0.000001813 -0.000013626 10 1 0.000004373 -0.000012004 -0.000005067 11 6 0.000212886 0.000137617 0.000282754 12 1 0.000027916 0.000013993 0.000030154 13 6 0.000401246 0.000080145 0.000284756 14 1 0.000041541 0.000002030 0.000028056 15 1 0.000038249 0.000011645 0.000029727 16 1 0.000012040 0.000014417 0.000025426 17 16 -0.000823237 0.000055091 -0.000611182 18 8 0.000134354 -0.000375962 -0.000131694 19 8 -0.000749259 0.000114558 -0.000280410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823237 RMS 0.000211282 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207510 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.54001 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358283 1.181989 -0.044433 2 6 0 1.118636 0.866356 0.685206 3 6 0 0.742015 -0.567449 0.798817 4 6 0 1.621058 -1.546729 0.136700 5 6 0 2.737708 -1.177281 -0.519960 6 6 0 3.119234 0.226721 -0.612289 7 1 0 2.627640 2.237023 -0.106360 8 1 0 1.327020 -2.593160 0.216196 9 1 0 3.390958 -1.904650 -1.000272 10 1 0 4.033861 0.462598 -1.153128 11 6 0 -0.350028 -0.982654 1.464311 12 1 0 -1.012558 -0.324472 2.007406 13 6 0 0.372793 1.857204 1.202840 14 1 0 0.628684 2.903299 1.110986 15 1 0 -0.554547 1.699576 1.735111 16 1 0 -0.634787 -2.020997 1.553311 17 16 0 -2.187029 -0.133577 -0.792478 18 8 0 -3.226818 -0.880572 -0.201882 19 8 0 -1.812005 1.225059 -0.823102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472658 0.000000 3 C 2.526643 1.486791 0.000000 4 C 2.832351 2.525127 1.473127 0.000000 5 C 2.436441 2.872328 2.468574 1.347071 0.000000 6 C 1.346865 2.468809 2.876299 2.439393 1.457843 7 H 1.090635 2.186869 3.498570 3.922890 3.441024 8 H 3.922140 3.497377 2.187506 1.089860 2.129948 9 H 3.392254 3.960146 3.470119 2.133860 1.089267 10 H 2.134078 3.470018 3.963248 3.394506 2.184060 11 C 3.781129 2.486527 1.344558 2.442521 3.675503 12 H 4.223983 2.776377 2.144353 3.453894 4.602103 13 C 2.440036 1.343877 2.485659 3.779097 4.215324 14 H 2.699891 2.137867 3.486601 4.662273 4.874330 15 H 3.452427 2.143851 2.774369 4.222164 4.919410 16 H 4.665874 3.487823 2.139544 2.705652 4.047719 17 S 4.790631 3.756440 3.361512 4.166761 5.041489 18 O 5.955863 4.766724 4.105007 4.905131 5.980366 19 O 4.242580 3.315467 3.516635 4.515523 5.153932 6 7 8 9 10 6 C 0.000000 7 H 2.130480 0.000000 8 H 3.442404 5.012616 0.000000 9 H 2.183370 4.305251 2.492725 0.000000 10 H 1.088433 2.494346 4.305775 2.457754 0.000000 11 C 4.220265 4.658308 2.638941 4.573753 5.306432 12 H 4.923243 4.927504 3.718737 5.561837 6.006230 13 C 3.673705 2.634882 4.657226 5.302317 4.571534 14 H 4.041854 2.433451 5.612431 5.933291 4.762191 15 H 4.601767 3.715667 4.926965 6.003314 5.561072 16 H 4.882083 5.615040 2.442117 4.768747 5.940483 17 S 5.321533 5.410318 4.406303 5.856092 6.259789 18 O 6.454991 6.633491 4.883154 6.743970 7.444893 19 O 5.035697 4.609581 5.050981 6.074314 5.904609 11 12 13 14 15 11 C 0.000000 12 H 1.080325 0.000000 13 C 2.942045 2.706701 0.000000 14 H 4.022853 3.730381 1.080848 0.000000 15 H 2.703612 2.093010 1.080795 1.799587 0.000000 16 H 1.080354 1.796416 4.022249 5.103009 3.725877 17 S 3.031270 3.042231 3.807517 4.557853 3.523373 18 O 3.326040 3.176972 4.735595 5.559334 4.189289 19 O 3.499090 3.324445 3.045881 3.537534 2.889779 16 17 18 19 16 H 0.000000 17 S 3.387408 0.000000 18 O 3.331651 1.409953 0.000000 19 O 4.191666 1.409778 2.611760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794538 0.5948264 0.5361501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193189802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831747270E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-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 0.000228201 -0.000048830 0.000088343 2 6 0.000244653 0.000041366 0.000166878 3 6 0.000147829 0.000058943 0.000149692 4 6 -0.000011337 0.000024970 0.000014301 5 6 -0.000040535 -0.000045742 -0.000073479 6 6 0.000079529 -0.000074478 -0.000014657 7 1 0.000027020 -0.000009524 0.000011119 8 1 -0.000008775 0.000007324 -0.000001285 9 1 -0.000017566 -0.000001454 -0.000012175 10 1 0.000003723 -0.000011210 -0.000004776 11 6 0.000203940 0.000125514 0.000269555 12 1 0.000027019 0.000012474 0.000028912 13 6 0.000369776 0.000072158 0.000258223 14 1 0.000038046 0.000001814 0.000024980 15 1 0.000035484 0.000010606 0.000026906 16 1 0.000011773 0.000013232 0.000024335 17 16 -0.000777145 0.000057911 -0.000579571 18 8 0.000144098 -0.000344628 -0.000129939 19 8 -0.000705732 0.000109552 -0.000247363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777145 RMS 0.000198220 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297372 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80932 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365620 1.180684 -0.041433 2 6 0 1.126684 0.867614 0.690622 3 6 0 0.746805 -0.565412 0.803876 4 6 0 1.620779 -1.546143 0.137146 5 6 0 2.736434 -1.178917 -0.522400 6 6 0 3.122113 0.224094 -0.612986 7 1 0 2.638224 2.234952 -0.101940 8 1 0 1.323701 -2.591803 0.215574 9 1 0 3.385832 -1.907323 -1.006311 10 1 0 4.036168 0.458107 -1.155616 11 6 0 -0.343267 -0.978646 1.473615 12 1 0 -1.003090 -0.318967 2.018166 13 6 0 0.384791 1.859733 1.211358 14 1 0 0.643443 2.905224 1.120737 15 1 0 -0.541640 1.703722 1.745674 16 1 0 -0.630272 -2.016335 1.562864 17 16 0 -2.196034 -0.132391 -0.800120 18 8 0 -3.224602 -0.890311 -0.204312 19 8 0 -1.829331 1.228262 -0.829119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472712 0.000000 3 C 2.526650 1.486842 0.000000 4 C 2.832360 2.525210 1.473157 0.000000 5 C 2.436503 2.872457 2.468607 1.347050 0.000000 6 C 1.346854 2.468856 2.876266 2.439353 1.457873 7 H 1.090622 2.186898 3.498573 3.922886 3.441066 8 H 3.922156 3.497436 2.187503 1.089868 2.129945 9 H 3.392287 3.960254 3.470153 2.133860 1.089249 10 H 2.134070 3.470071 3.963220 3.394460 2.184060 11 C 3.781024 2.486465 1.344458 2.442473 3.675424 12 H 4.223637 2.776020 2.144148 3.453822 4.601960 13 C 2.440138 1.343827 2.485644 3.779099 4.215393 14 H 2.700106 2.137844 3.486603 4.662328 4.874497 15 H 3.452460 2.143715 2.774175 4.221971 4.919302 16 H 4.665841 3.487817 2.139529 2.705732 4.047754 17 S 4.807125 3.776609 3.379439 4.176747 5.049909 18 O 5.963734 4.777541 4.110240 4.901471 5.976489 19 O 4.268527 3.343307 3.538420 4.531472 5.170570 6 7 8 9 10 6 C 0.000000 7 H 2.130462 0.000000 8 H 3.442394 5.012620 0.000000 9 H 2.183390 4.305259 2.492769 0.000000 10 H 1.088442 2.494326 4.305762 2.457741 0.000000 11 C 4.220112 4.658205 2.638887 4.573691 5.306276 12 H 4.922924 4.927121 3.718748 5.561742 6.005902 13 C 3.673755 2.635052 4.657179 5.302359 4.571616 14 H 4.042036 2.433794 5.612431 5.933434 4.762432 15 H 4.601701 3.715833 4.926687 6.003174 5.561058 16 H 4.882033 5.614988 2.442206 4.768819 5.940427 17 S 5.333365 5.427874 4.412355 5.860898 6.270200 18 O 6.456756 6.644582 4.874263 6.736123 7.445938 19 O 5.056862 4.636945 5.062202 6.087792 5.924847 11 12 13 14 15 11 C 0.000000 12 H 1.080315 0.000000 13 C 2.941979 2.706269 0.000000 14 H 4.022756 3.729860 1.080816 0.000000 15 H 2.703418 2.092477 1.080790 1.799603 0.000000 16 H 1.080341 1.796483 4.022166 5.102899 3.725601 17 S 3.052665 3.066051 3.830830 4.580330 3.548154 18 O 3.335466 3.193894 4.753376 5.578854 4.210670 19 O 3.518723 3.344193 3.076465 3.567737 2.917836 16 17 18 19 16 H 0.000000 17 S 3.403609 0.000000 18 O 3.334875 1.409746 0.000000 19 O 4.205560 1.409499 2.612569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707374 0.5917380 0.5340746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977928517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768468286E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210192 -0.000047470 0.000079191 2 6 0.000226840 0.000036226 0.000153737 3 6 0.000139618 0.000051672 0.000143708 4 6 -0.000008925 0.000022298 0.000017240 5 6 -0.000037955 -0.000043344 -0.000066125 6 6 0.000072001 -0.000069911 -0.000014434 7 1 0.000024799 -0.000009091 0.000009880 8 1 -0.000007940 0.000006853 -0.000000677 9 1 -0.000016580 -0.000001117 -0.000010895 10 1 0.000003112 -0.000010459 -0.000004521 11 6 0.000196950 0.000113829 0.000258791 12 1 0.000026299 0.000011021 0.000027853 13 6 0.000339562 0.000064845 0.000232864 14 1 0.000034706 0.000001664 0.000022072 15 1 0.000032761 0.000009645 0.000024200 16 1 0.000011683 0.000012053 0.000023522 17 16 -0.000735629 0.000061298 -0.000550663 18 8 0.000153261 -0.000315063 -0.000129180 19 8 -0.000664754 0.000105051 -0.000216562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735629 RMS 0.000186281 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522668 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07862 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372827 1.179330 -0.038547 2 6 0 1.134644 0.868783 0.695952 3 6 0 0.751669 -0.563476 0.809061 4 6 0 1.620566 -1.545615 0.137727 5 6 0 2.735172 -1.180573 -0.524759 6 6 0 3.124913 0.221449 -0.613719 7 1 0 2.648603 2.232836 -0.097727 8 1 0 1.320512 -2.590507 0.215163 9 1 0 3.380734 -1.909987 -1.012229 10 1 0 4.038368 0.453622 -1.158163 11 6 0 -0.336293 -0.974795 1.483209 12 1 0 -0.993321 -0.313672 2.029370 13 6 0 0.396538 1.862166 1.219534 14 1 0 0.657800 2.907062 1.129912 15 1 0 -0.528977 1.707756 1.755889 16 1 0 -0.625464 -2.011843 1.572773 17 16 0 -2.205086 -0.131051 -0.807930 18 8 0 -3.222054 -0.900013 -0.206844 19 8 0 -1.846742 1.231603 -0.834737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472762 0.000000 3 C 2.526651 1.486886 0.000000 4 C 2.832366 2.525283 1.473183 0.000000 5 C 2.436562 2.872574 2.468637 1.347030 0.000000 6 C 1.346845 2.468897 2.876230 2.439313 1.457901 7 H 1.090610 2.186925 3.498569 3.922880 3.441106 8 H 3.922169 3.497484 2.187499 1.089875 2.129944 9 H 3.392317 3.960350 3.470184 2.133860 1.089231 10 H 2.134062 3.470118 3.963187 3.394414 2.184059 11 C 3.780916 2.486405 1.344366 2.442428 3.675347 12 H 4.223304 2.775687 2.143956 3.453752 4.601820 13 C 2.440236 1.343781 2.485628 3.779090 4.215451 14 H 2.700310 2.137822 3.486601 4.662368 4.874645 15 H 3.452492 2.143589 2.773992 4.221777 4.919193 16 H 4.665800 3.487808 2.139514 2.705804 4.047780 17 S 4.823520 3.796726 3.397655 4.186989 5.058442 18 O 5.971154 4.787953 4.115312 4.897601 5.972296 19 O 4.294347 3.370950 3.560354 4.547620 5.187351 6 7 8 9 10 6 C 0.000000 7 H 2.130445 0.000000 8 H 3.442384 5.012620 0.000000 9 H 2.183409 4.305266 2.492812 0.000000 10 H 1.088450 2.494309 4.305751 2.457728 0.000000 11 C 4.219959 4.658096 2.638839 4.573630 5.306117 12 H 4.922614 4.926749 3.718757 5.561646 6.005582 13 C 3.673799 2.635217 4.657122 5.302390 4.571692 14 H 4.042204 2.434128 5.612416 5.933557 4.762657 15 H 4.601637 3.715994 4.926410 6.003031 5.561043 16 H 4.881974 5.614925 2.442290 4.768882 5.940359 17 S 5.345173 5.445241 4.418766 5.865812 6.280544 18 O 6.458112 6.655168 4.865261 6.727964 7.446547 19 O 5.078052 4.664095 5.073688 6.101442 5.945114 11 12 13 14 15 11 C 0.000000 12 H 1.080306 0.000000 13 C 2.941923 2.705885 0.000000 14 H 4.022667 3.729390 1.080785 0.000000 15 H 2.703250 2.092028 1.080785 1.799616 0.000000 16 H 1.080329 1.796548 4.022091 5.102795 3.725354 17 S 3.074673 3.090631 3.853826 4.602334 3.572636 18 O 3.345069 3.211183 4.770575 5.597678 4.231482 19 O 3.538717 3.364418 3.106435 3.597185 2.945262 16 17 18 19 16 H 0.000000 17 S 3.420575 0.000000 18 O 3.338485 1.409549 0.000000 19 O 4.219901 1.409239 2.613335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620593 0.5886849 0.5320131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798392106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645439287E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000193501 -0.000046196 0.000070923 2 6 0.000210231 0.000031219 0.000141375 3 6 0.000132150 0.000044556 0.000138697 4 6 -0.000006466 0.000019637 0.000019990 5 6 -0.000035599 -0.000041227 -0.000059579 6 6 0.000065038 -0.000065663 -0.000014278 7 1 0.000022746 -0.000008671 0.000008776 8 1 -0.000007145 0.000006372 -0.000000118 9 1 -0.000015687 -0.000000807 -0.000009754 10 1 0.000002555 -0.000009750 -0.000004286 11 6 0.000191682 0.000102667 0.000250022 12 1 0.000025740 0.000009638 0.000026940 13 6 0.000310713 0.000058187 0.000208742 14 1 0.000031529 0.000001572 0.000019331 15 1 0.000030107 0.000008763 0.000021637 16 1 0.000011745 0.000010892 0.000022941 17 16 -0.000698254 0.000065074 -0.000523989 18 8 0.000161881 -0.000287244 -0.000129317 19 8 -0.000626466 0.000100983 -0.000188052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698254 RMS 0.000175417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889604 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.34791 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379891 1.177927 -0.035777 2 6 0 1.142496 0.869854 0.701181 3 6 0 0.756617 -0.561656 0.814388 4 6 0 1.620431 -1.545157 0.138451 5 6 0 2.733923 -1.182249 -0.527038 6 6 0 3.127628 0.218786 -0.614488 7 1 0 2.658758 2.230674 -0.093719 8 1 0 1.317472 -2.589285 0.214973 9 1 0 3.375667 -1.912639 -1.018038 10 1 0 4.040455 0.449152 -1.160766 11 6 0 -0.329067 -0.971128 1.493145 12 1 0 -0.983213 -0.308617 2.041067 13 6 0 0.407980 1.864493 1.227317 14 1 0 0.671684 2.908808 1.138446 15 1 0 -0.516624 1.711664 1.765679 16 1 0 -0.620297 -2.007553 1.583114 17 16 0 -2.214191 -0.129537 -0.815911 18 8 0 -3.219162 -0.909665 -0.209497 19 8 0 -1.864218 1.235091 -0.839932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472808 0.000000 3 C 2.526648 1.486923 0.000000 4 C 2.832369 2.525345 1.473207 0.000000 5 C 2.436618 2.872680 2.468663 1.347012 0.000000 6 C 1.346837 2.468932 2.876191 2.439273 1.457928 7 H 1.090597 2.186950 3.498558 3.922872 3.441142 8 H 3.922179 3.497522 2.187495 1.089882 2.129944 9 H 3.392345 3.960434 3.470211 2.133861 1.089213 10 H 2.134054 3.470160 3.963150 3.394370 2.184058 11 C 3.780805 2.486347 1.344279 2.442385 3.675271 12 H 4.222980 2.775379 2.143777 3.453685 4.601684 13 C 2.440330 1.343740 2.485610 3.779071 4.215496 14 H 2.700503 2.137801 3.486595 4.662393 4.874773 15 H 3.452523 2.143473 2.773821 4.221582 4.919079 16 H 4.665749 3.487796 2.139498 2.705869 4.047797 17 S 4.839800 3.816765 3.416182 4.197513 5.067098 18 O 5.978094 4.797924 4.120227 4.893524 5.967776 19 O 4.319999 3.398345 3.582436 4.563966 5.204261 6 7 8 9 10 6 C 0.000000 7 H 2.130430 0.000000 8 H 3.442373 5.012618 0.000000 9 H 2.183426 4.305272 2.492856 0.000000 10 H 1.088458 2.494293 4.305739 2.457716 0.000000 11 C 4.219805 4.657980 2.638796 4.573569 5.305955 12 H 4.922311 4.926385 3.718766 5.561551 6.005264 13 C 3.673838 2.635380 4.657054 5.302406 4.571762 14 H 4.042357 2.434452 5.612385 5.933657 4.762867 15 H 4.601571 3.716152 4.926130 6.002881 5.561024 16 H 4.881904 5.614851 2.442370 4.768934 5.940277 17 S 5.356952 5.462398 4.425576 5.870845 6.290819 18 O 6.459038 6.665214 4.856166 6.719484 7.446700 19 O 5.099238 4.690984 5.085452 6.115253 5.965383 11 12 13 14 15 11 C 0.000000 12 H 1.080300 0.000000 13 C 2.941879 2.705553 0.000000 14 H 4.022589 3.728972 1.080755 0.000000 15 H 2.703115 2.091669 1.080779 1.799626 0.000000 16 H 1.080318 1.796612 4.022026 5.102701 3.725139 17 S 3.097371 3.116040 3.876432 4.623779 3.596716 18 O 3.354909 3.228895 4.787123 5.615725 4.251634 19 O 3.559121 3.385168 3.135690 3.625756 2.971925 16 17 18 19 16 H 0.000000 17 S 3.438424 0.000000 18 O 3.342590 1.409363 0.000000 19 O 4.234764 1.408996 2.614058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534135 0.5856689 0.5299677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655407769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468005520E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178077 -0.000044991 0.000063456 2 6 0.000194795 0.000026377 0.000129806 3 6 0.000125310 0.000037655 0.000134507 4 6 -0.000004041 0.000017020 0.000022531 5 6 -0.000033440 -0.000039368 -0.000053735 6 6 0.000058687 -0.000061765 -0.000014116 7 1 0.000020851 -0.000008259 0.000007793 8 1 -0.000006400 0.000005894 0.000000388 9 1 -0.000014880 -0.000000525 -0.000008743 10 1 0.000002058 -0.000009093 -0.000004065 11 6 0.000187871 0.000092118 0.000242795 12 1 0.000025324 0.000008334 0.000026147 13 6 0.000283338 0.000052168 0.000185924 14 1 0.000028527 0.000001520 0.000016763 15 1 0.000027544 0.000007959 0.000019235 16 1 0.000011921 0.000009771 0.000022534 17 16 -0.000664481 0.000069054 -0.000499080 18 8 0.000169931 -0.000261161 -0.000130253 19 8 -0.000590992 0.000097292 -0.000161885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664481 RMS 0.000165563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394431 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61720 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386796 1.176473 -0.033124 2 6 0 1.150218 0.870820 0.706294 3 6 0 0.761655 -0.559968 0.819867 4 6 0 1.620384 -1.544777 0.139321 5 6 0 2.732689 -1.183949 -0.529240 6 6 0 3.130253 0.216109 -0.615292 7 1 0 2.668669 2.228469 -0.089916 8 1 0 1.314597 -2.588149 0.215008 9 1 0 3.370634 -1.915276 -1.023743 10 1 0 4.042425 0.444703 -1.163418 11 6 0 -0.321555 -0.967671 1.503463 12 1 0 -0.972733 -0.303830 2.053298 13 6 0 0.419069 1.866707 1.234659 14 1 0 0.685030 2.910460 1.146277 15 1 0 -0.504645 1.715434 1.774974 16 1 0 -0.614716 -2.003495 1.593951 17 16 0 -2.223345 -0.127834 -0.824058 18 8 0 -3.215917 -0.919254 -0.212290 19 8 0 -1.881740 1.238734 -0.844686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472850 0.000000 3 C 2.526638 1.486955 0.000000 4 C 2.832371 2.525396 1.473230 0.000000 5 C 2.436671 2.872775 2.468687 1.346995 0.000000 6 C 1.346829 2.468963 2.876149 2.439235 1.457952 7 H 1.090584 2.186973 3.498540 3.922861 3.441177 8 H 3.922188 3.497549 2.187491 1.089889 2.129946 9 H 3.392370 3.960506 3.470235 2.133862 1.089195 10 H 2.134048 3.470196 3.963109 3.394325 2.184055 11 C 3.780690 2.486291 1.344198 2.442347 3.675196 12 H 4.222663 2.775093 2.143609 3.453622 4.601550 13 C 2.440419 1.343703 2.485592 3.779040 4.215528 14 H 2.700686 2.137783 3.486586 4.662401 4.874879 15 H 3.452553 2.143366 2.773662 4.221384 4.918959 16 H 4.665688 3.487781 2.139480 2.705927 4.047804 17 S 4.855944 3.836694 3.435034 4.208335 5.075882 18 O 5.984527 4.807421 4.124987 4.889245 5.962922 19 O 4.345447 3.425445 3.604664 4.580510 5.221289 6 7 8 9 10 6 C 0.000000 7 H 2.130416 0.000000 8 H 3.442363 5.012614 0.000000 9 H 2.183441 4.305277 2.492900 0.000000 10 H 1.088464 2.494280 4.305728 2.457705 0.000000 11 C 4.219649 4.657854 2.638760 4.573509 5.305787 12 H 4.922012 4.926023 3.718776 5.561454 6.004945 13 C 3.673869 2.635540 4.656973 5.302406 4.571824 14 H 4.042496 2.434771 5.612336 5.933733 4.763061 15 H 4.601503 3.716307 4.925846 6.002721 5.561002 16 H 4.881823 5.614761 2.442448 4.768975 5.940179 17 S 5.368696 5.479318 4.432814 5.876004 6.301019 18 O 6.459515 6.674689 4.846994 6.710676 7.446378 19 O 5.120397 4.717571 5.097505 6.129215 5.985633 11 12 13 14 15 11 C 0.000000 12 H 1.080294 0.000000 13 C 2.941849 2.705275 0.000000 14 H 4.022523 3.728609 1.080725 0.000000 15 H 2.703015 2.091410 1.080774 1.799632 0.000000 16 H 1.080307 1.796674 4.021973 5.102618 3.724959 17 S 3.120815 3.142321 3.898572 4.644577 3.620294 18 O 3.365039 3.247077 4.802954 5.632921 4.271041 19 O 3.579973 3.406480 3.164135 3.653342 2.997708 16 17 18 19 16 H 0.000000 17 S 3.457248 0.000000 18 O 3.347287 1.409185 0.000000 19 O 4.250218 1.408768 2.614739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447985 0.5826925 0.5279408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550354376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241286725E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163902 -0.000043848 0.000056763 2 6 0.000180464 0.000021762 0.000119002 3 6 0.000118958 0.000031039 0.000130992 4 6 -0.000001717 0.000014483 0.000024839 5 6 -0.000031468 -0.000037756 -0.000048502 6 6 0.000052940 -0.000058228 -0.000013933 7 1 0.000019118 -0.000007858 0.000006923 8 1 -0.000005707 0.000005422 0.000000842 9 1 -0.000014145 -0.000000275 -0.000007843 10 1 0.000001624 -0.000008487 -0.000003853 11 6 0.000185210 0.000082290 0.000236684 12 1 0.000025030 0.000007108 0.000025408 13 6 0.000257540 0.000046747 0.000164497 14 1 0.000025706 0.000001498 0.000014369 15 1 0.000025095 0.000007226 0.000016999 16 1 0.000012191 0.000008703 0.000022248 17 16 -0.000633804 0.000073140 -0.000475452 18 8 0.000177444 -0.000236761 -0.000131890 19 8 -0.000558381 0.000093795 -0.000138091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633804 RMS 0.000156643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041789 at pt 191 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88649 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393530 1.174968 -0.030590 2 6 0 1.157792 0.871675 0.711277 3 6 0 0.766788 -0.558424 0.825501 4 6 0 1.620430 -1.544485 0.140341 5 6 0 2.731475 -1.185673 -0.531364 6 6 0 3.132784 0.213418 -0.616128 7 1 0 2.678318 2.226222 -0.086315 8 1 0 1.311899 -2.587110 0.215270 9 1 0 3.365640 -1.917897 -1.029350 10 1 0 4.044278 0.440283 -1.166108 11 6 0 -0.313733 -0.964443 1.514188 12 1 0 -0.961858 -0.299332 2.066083 13 6 0 0.429760 1.868801 1.241519 14 1 0 0.697776 2.912017 1.153355 15 1 0 -0.493095 1.719055 1.783712 16 1 0 -0.608678 -1.999693 1.605329 17 16 0 -2.232543 -0.125927 -0.832357 18 8 0 -3.212311 -0.928768 -0.215243 19 8 0 -1.899294 1.242538 -0.848989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472889 0.000000 3 C 2.526624 1.486981 0.000000 4 C 2.832371 2.525437 1.473250 0.000000 5 C 2.436721 2.872858 2.468708 1.346980 0.000000 6 C 1.346822 2.468987 2.876103 2.439197 1.457974 7 H 1.090570 2.186996 3.498515 3.922847 3.441210 8 H 3.922194 3.497566 2.187486 1.089896 2.129949 9 H 3.392394 3.960566 3.470255 2.133863 1.089177 10 H 2.134041 3.470227 3.963062 3.394282 2.184052 11 C 3.780567 2.486238 1.344123 2.442312 3.675121 12 H 4.222348 2.774828 2.143453 3.453563 4.601417 13 C 2.440503 1.343669 2.485574 3.778996 4.215545 14 H 2.700860 2.137766 3.486576 4.662392 4.874964 15 H 3.452582 2.143268 2.773515 4.221179 4.918828 16 H 4.665614 3.487764 2.139461 2.705980 4.047802 17 S 4.871931 3.856474 3.454206 4.219461 5.084794 18 O 5.990430 4.816413 4.129593 4.884765 5.957728 19 O 4.370661 3.452209 3.627034 4.597252 5.238427 6 7 8 9 10 6 C 0.000000 7 H 2.130404 0.000000 8 H 3.442354 5.012606 0.000000 9 H 2.183455 4.305282 2.492945 0.000000 10 H 1.088470 2.494269 4.305718 2.457695 0.000000 11 C 4.219488 4.657716 2.638734 4.573449 5.305610 12 H 4.921713 4.925659 3.718791 5.561357 6.004621 13 C 3.673892 2.635698 4.656877 5.302388 4.571878 14 H 4.042619 2.435086 5.612268 5.933782 4.763239 15 H 4.601431 3.716460 4.925553 6.002547 5.560975 16 H 4.881728 5.614656 2.442527 4.769006 5.940062 17 S 5.380394 5.495975 4.440497 5.881293 6.311138 18 O 6.459529 6.683569 4.837759 6.701536 7.445570 19 O 5.141509 4.743821 5.109854 6.143322 6.005849 11 12 13 14 15 11 C 0.000000 12 H 1.080290 0.000000 13 C 2.941836 2.705051 0.000000 14 H 4.022473 3.728299 1.080697 0.000000 15 H 2.702957 2.091257 1.080767 1.799634 0.000000 16 H 1.080297 1.796736 4.021934 5.102548 3.724818 17 S 3.145030 3.169489 3.920173 4.664646 3.643275 18 O 3.375494 3.265758 4.818010 5.649201 4.289629 19 O 3.601302 3.428380 3.191696 3.679852 3.022512 16 17 18 19 16 H 0.000000 17 S 3.477104 0.000000 18 O 3.352651 1.409017 0.000000 19 O 4.266314 1.408555 2.615381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362177 0.5797586 0.5259348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485195554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970067290E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 0.000150917 -0.000042756 0.000050774 2 6 0.000167174 0.000017428 0.000108966 3 6 0.000112959 0.000024790 0.000127989 4 6 0.000000456 0.000012055 0.000026894 5 6 -0.000029666 -0.000036370 -0.000043780 6 6 0.000047787 -0.000055059 -0.000013698 7 1 0.000017534 -0.000007470 0.000006151 8 1 -0.000005073 0.000004964 0.000001244 9 1 -0.000013472 -0.000000060 -0.000007035 10 1 0.000001251 -0.000007935 -0.000003650 11 6 0.000183376 0.000073258 0.000231228 12 1 0.000024825 0.000005968 0.000024693 13 6 0.000233413 0.000041871 0.000144508 14 1 0.000023075 0.000001483 0.000012155 15 1 0.000022778 0.000006563 0.000014935 16 1 0.000012514 0.000007711 0.000022027 17 16 -0.000605598 0.000077155 -0.000452660 18 8 0.000184364 -0.000214010 -0.000134094 19 8 -0.000528613 0.000090413 -0.000116647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605598 RMS 0.000148555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019814210 at pt 191 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.15578 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400084 1.173412 -0.028174 2 6 0 1.165200 0.872415 0.716117 3 6 0 0.772015 -0.557033 0.831290 4 6 0 1.620573 -1.544288 0.141510 5 6 0 2.730281 -1.187425 -0.533408 6 6 0 3.135219 0.210713 -0.616990 7 1 0 2.687694 2.223935 -0.082913 8 1 0 1.309385 -2.586178 0.215758 9 1 0 3.360689 -1.920503 -1.034856 10 1 0 4.046016 0.435892 -1.168823 11 6 0 -0.305588 -0.961457 1.525328 12 1 0 -0.950579 -0.295136 2.079425 13 6 0 0.440015 1.870772 1.247863 14 1 0 0.709877 2.913478 1.159644 15 1 0 -0.482020 1.722521 1.791845 16 1 0 -0.602155 -1.996164 1.617271 17 16 0 -2.241772 -0.123809 -0.840786 18 8 0 -3.208339 -0.938196 -0.218373 19 8 0 -1.916870 1.246506 -0.852838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472925 0.000000 3 C 2.526604 1.487004 0.000000 4 C 2.832370 2.525468 1.473269 0.000000 5 C 2.436769 2.872931 2.468725 1.346966 0.000000 6 C 1.346816 2.469007 2.876053 2.439160 1.457996 7 H 1.090557 2.187017 3.498482 3.922832 3.441241 8 H 3.922199 3.497572 2.187482 1.089902 2.129955 9 H 3.392415 3.960614 3.470271 2.133864 1.089159 10 H 2.134035 3.470252 3.963008 3.394239 2.184049 11 C 3.780436 2.486187 1.344052 2.442282 3.675046 12 H 4.222032 2.774582 2.143306 3.453508 4.601283 13 C 2.440584 1.343638 2.485556 3.778937 4.215544 14 H 2.701026 2.137750 3.486563 4.662364 4.875025 15 H 3.452610 2.143177 2.773380 4.220965 4.918686 16 H 4.665526 3.487745 2.139440 2.706027 4.047790 17 S 4.887734 3.876063 3.473677 4.230883 5.093827 18 O 5.995788 4.824876 4.134041 4.880088 5.952190 19 O 4.395624 3.478609 3.649541 4.614192 5.255670 6 7 8 9 10 6 C 0.000000 7 H 2.130394 0.000000 8 H 3.442345 5.012597 0.000000 9 H 2.183468 4.305286 2.492992 0.000000 10 H 1.088475 2.494261 4.305708 2.457686 0.000000 11 C 4.219320 4.657564 2.638717 4.573390 5.305421 12 H 4.921410 4.925287 3.718812 5.561258 6.004289 13 C 3.673907 2.635858 4.656763 5.302349 4.571925 14 H 4.042728 2.435401 5.612179 5.933802 4.763404 15 H 4.601354 3.716614 4.925248 6.002356 5.560943 16 H 4.881617 5.614531 2.442609 4.769028 5.939925 17 S 5.392033 5.512341 4.448624 5.886708 6.321167 18 O 6.459072 6.691833 4.828471 6.692062 7.444269 19 O 5.162566 4.769713 5.122508 6.157573 6.026023 11 12 13 14 15 11 C 0.000000 12 H 1.080287 0.000000 13 C 2.941841 2.704885 0.000000 14 H 4.022439 3.728044 1.080669 0.000000 15 H 2.702942 2.091217 1.080761 1.799632 0.000000 16 H 1.080288 1.796798 4.021911 5.102493 3.724718 17 S 3.170008 3.197524 3.941166 4.683915 3.665570 18 O 3.386295 3.284947 4.832249 5.664516 4.307343 19 O 3.623121 3.450876 3.218316 3.705223 3.046266 16 17 18 19 16 H 0.000000 17 S 3.498013 0.000000 18 O 3.358731 1.408857 0.000000 19 O 4.283086 1.408358 2.615983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276789 0.5768704 0.5239520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462306377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658668210E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.000139048 -0.000041710 0.000045420 2 6 0.000154847 0.000013429 0.000099681 3 6 0.000107191 0.000018979 0.000125312 4 6 0.000002427 0.000009757 0.000028695 5 6 -0.000028019 -0.000035191 -0.000039481 6 6 0.000043202 -0.000052234 -0.000013393 7 1 0.000016093 -0.000007098 0.000005469 8 1 -0.000004497 0.000004527 0.000001594 9 1 -0.000012852 0.000000120 -0.000006306 10 1 0.000000938 -0.000007437 -0.000003450 11 6 0.000182009 0.000065089 0.000225992 12 1 0.000024668 0.000004923 0.000023959 13 6 0.000211018 0.000037487 0.000125975 14 1 0.000020641 0.000001456 0.000010124 15 1 0.000020605 0.000005964 0.000013039 16 1 0.000012858 0.000006812 0.000021820 17 16 -0.000579216 0.000080957 -0.000430231 18 8 0.000190637 -0.000192864 -0.000136735 19 8 -0.000501597 0.000087034 -0.000097484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579216 RMS 0.000141178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696185 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42506 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406453 1.171804 -0.025878 2 6 0 1.172429 0.873039 0.720801 3 6 0 0.777331 -0.555799 0.837225 4 6 0 1.620814 -1.544189 0.142825 5 6 0 2.729110 -1.189207 -0.535371 6 6 0 3.137559 0.207995 -0.617871 7 1 0 2.696791 2.221609 -0.079704 8 1 0 1.307055 -2.585358 0.216468 9 1 0 3.355786 -1.923097 -1.040258 10 1 0 4.047646 0.431531 -1.171551 11 6 0 -0.297123 -0.958718 1.536871 12 1 0 -0.938902 -0.291245 2.093303 13 6 0 0.449810 1.872619 1.253669 14 1 0 0.721302 2.914846 1.165122 15 1 0 -0.471452 1.725829 1.799341 16 1 0 -0.595139 -1.992913 1.629773 17 16 0 -2.251014 -0.121476 -0.849313 18 8 0 -3.203997 -0.947533 -0.221697 19 8 0 -1.934468 1.250641 -0.856241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472958 0.000000 3 C 2.526578 1.487022 0.000000 4 C 2.832368 2.525489 1.473286 0.000000 5 C 2.436815 2.872992 2.468738 1.346953 0.000000 6 C 1.346811 2.469021 2.875998 2.439123 1.458016 7 H 1.090543 2.187037 3.498440 3.922815 3.441271 8 H 3.922203 3.497568 2.187478 1.089909 2.129962 9 H 3.392434 3.960650 3.470285 2.133866 1.089140 10 H 2.134030 3.470273 3.962948 3.394196 2.184045 11 C 3.780295 2.486139 1.343987 2.442258 3.674970 12 H 4.221711 2.774353 2.143169 3.453459 4.601149 13 C 2.440663 1.343610 2.485539 3.778862 4.215525 14 H 2.701187 2.137736 3.486550 4.662318 4.875062 15 H 3.452638 2.143093 2.773257 4.220740 4.918528 16 H 4.665423 3.487722 2.139417 2.706070 4.047768 17 S 4.903327 3.895417 3.493411 4.242582 5.102964 18 O 6.000591 4.832793 4.138326 4.875211 5.946307 19 O 4.420330 3.504633 3.672180 4.631333 5.273024 6 7 8 9 10 6 C 0.000000 7 H 2.130385 0.000000 8 H 3.442338 5.012586 0.000000 9 H 2.183480 4.305290 2.493040 0.000000 10 H 1.088479 2.494257 4.305700 2.457678 0.000000 11 C 4.219144 4.657394 2.638714 4.573332 5.305220 12 H 4.921101 4.924902 3.718842 5.561158 6.003943 13 C 3.673912 2.636020 4.656631 5.302288 4.571963 14 H 4.042822 2.435719 5.612067 5.933793 4.763555 15 H 4.601271 3.716769 4.924928 6.002144 5.560904 16 H 4.881489 5.614385 2.442696 4.769040 5.939764 17 S 5.403595 5.528392 4.457181 5.892241 6.331096 18 O 6.458137 6.699472 4.819134 6.682254 7.442471 19 O 5.183570 4.795243 5.135472 6.171974 6.046160 11 12 13 14 15 11 C 0.000000 12 H 1.080285 0.000000 13 C 2.941866 2.704776 0.000000 14 H 4.022423 3.727844 1.080642 0.000000 15 H 2.702975 2.091294 1.080754 1.799627 0.000000 16 H 1.080280 1.796860 4.021904 5.102452 3.724661 17 S 3.195706 3.226367 3.961489 4.702325 3.687105 18 O 3.397441 3.304632 4.845644 5.678839 4.324149 19 O 3.645428 3.473956 3.243972 3.729423 3.068931 16 17 18 19 16 H 0.000000 17 S 3.519952 0.000000 18 O 3.365546 1.408705 0.000000 19 O 4.300548 1.408174 2.616547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191946 0.5740313 0.5219944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484266646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310826613E-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128221 -0.000040700 0.000040633 2 6 0.000143386 0.000009817 0.000091103 3 6 0.000101552 0.000013682 0.000122774 4 6 0.000004154 0.000007615 0.000030228 5 6 -0.000026503 -0.000034198 -0.000035515 6 6 0.000039142 -0.000049740 -0.000013006 7 1 0.000014786 -0.000006745 0.000004866 8 1 -0.000003980 0.000004114 0.000001898 9 1 -0.000012273 0.000000263 -0.000005637 10 1 0.000000683 -0.000006992 -0.000003253 11 6 0.000180724 0.000057824 0.000220559 12 1 0.000024519 0.000003977 0.000023171 13 6 0.000190386 0.000033539 0.000108898 14 1 0.000018406 0.000001401 0.000008274 15 1 0.000018587 0.000005424 0.000011307 16 1 0.000013183 0.000006022 0.000021576 17 16 -0.000553989 0.000084403 -0.000407719 18 8 0.000196211 -0.000173229 -0.000139692 19 8 -0.000477196 0.000083522 -0.000080466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553989 RMS 0.000134374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023675291 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69435 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412637 1.170144 -0.023698 2 6 0 1.179471 0.873549 0.725320 3 6 0 0.782726 -0.554720 0.843290 4 6 0 1.621149 -1.544192 0.144283 5 6 0 2.727964 -1.191024 -0.537248 6 6 0 3.139809 0.205259 -0.618766 7 1 0 2.705612 2.219244 -0.076686 8 1 0 1.304905 -2.584653 0.217395 9 1 0 3.350935 -1.925685 -1.045546 10 1 0 4.049177 0.427193 -1.174275 11 6 0 -0.288352 -0.956219 1.548788 12 1 0 -0.926846 -0.287650 2.107673 13 6 0 0.459131 1.874345 1.258925 14 1 0 0.732040 2.916125 1.169785 15 1 0 -0.461409 1.728984 1.806180 16 1 0 -0.587644 -1.989938 1.642809 17 16 0 -2.260247 -0.118928 -0.857901 18 8 0 -3.199284 -0.956776 -0.225236 19 8 0 -1.952101 1.254942 -0.859208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472989 0.000000 3 C 2.526546 1.487036 0.000000 4 C 2.832365 2.525501 1.473301 0.000000 5 C 2.436858 2.873042 2.468748 1.346941 0.000000 6 C 1.346806 2.469029 2.875937 2.439088 1.458036 7 H 1.090529 2.187056 3.498389 3.922797 3.441300 8 H 3.922206 3.497554 2.187474 1.089915 2.129972 9 H 3.392452 3.960673 3.470294 2.133868 1.089122 10 H 2.134025 3.470289 3.962881 3.394154 2.184042 11 C 3.780142 2.486092 1.343926 2.442240 3.674893 12 H 4.221381 2.774140 2.143042 3.453415 4.601013 13 C 2.440739 1.343583 2.485523 3.778770 4.215486 14 H 2.701344 2.137723 3.486536 4.662252 4.875074 15 H 3.452666 2.143016 2.773145 4.220501 4.918353 16 H 4.665303 3.487698 2.139391 2.706110 4.047735 17 S 4.918684 3.914493 3.513353 4.254525 5.112186 18 O 6.004837 4.840159 4.142440 4.870131 5.940075 19 O 4.444796 3.530288 3.694951 4.648684 5.290503 6 7 8 9 10 6 C 0.000000 7 H 2.130379 0.000000 8 H 3.442331 5.012573 0.000000 9 H 2.183492 4.305295 2.493090 0.000000 10 H 1.088483 2.494256 4.305693 2.457672 0.000000 11 C 4.218958 4.657204 2.638725 4.573274 5.305003 12 H 4.920783 4.924499 3.718882 5.561057 6.003581 13 C 3.673909 2.636188 4.656477 5.302202 4.571995 14 H 4.042902 2.436045 5.611931 5.933753 4.763695 15 H 4.601182 3.716929 4.924588 6.001909 5.560860 16 H 4.881343 5.614214 2.442792 4.769044 5.939578 17 S 5.415061 5.544105 4.466136 5.897876 6.340912 18 O 6.456725 6.706487 4.809743 6.672111 7.440177 19 O 5.204536 4.820426 5.148753 6.186542 6.066282 11 12 13 14 15 11 C 0.000000 12 H 1.080283 0.000000 13 C 2.941912 2.704724 0.000000 14 H 4.022423 3.727695 1.080616 0.000000 15 H 2.703057 2.091493 1.080747 1.799618 0.000000 16 H 1.080273 1.796925 4.021913 5.102427 3.724648 17 S 3.222046 3.255926 3.981094 4.719835 3.707819 18 O 3.408913 3.324782 4.858187 5.692166 4.340037 19 O 3.668207 3.497588 3.268668 3.752460 3.090497 16 17 18 19 16 H 0.000000 17 S 3.542856 0.000000 18 O 3.373082 1.408561 0.000000 19 O 4.318689 1.408004 2.617075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107811 0.5712444 0.5200633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553652129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929610725E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000118344 -0.000039712 0.000036335 2 6 0.000132696 0.000006631 0.000083165 3 6 0.000095950 0.000008964 0.000120181 4 6 0.000005616 0.000005641 0.000031478 5 6 -0.000025097 -0.000033363 -0.000031797 6 6 0.000035576 -0.000047560 -0.000012512 7 1 0.000013598 -0.000006414 0.000004327 8 1 -0.000003520 0.000003731 0.000002159 9 1 -0.000011724 0.000000369 -0.000005016 10 1 0.000000479 -0.000006599 -0.000003052 11 6 0.000179141 0.000051479 0.000214565 12 1 0.000024335 0.000003136 0.000022300 13 6 0.000171516 0.000029984 0.000093255 14 1 0.000016369 0.000001309 0.000006605 15 1 0.000016732 0.000004938 0.000009728 16 1 0.000013453 0.000005350 0.000021254 17 16 -0.000529288 0.000087354 -0.000384720 18 8 0.000201030 -0.000155012 -0.000142847 19 8 -0.000455205 0.000079771 -0.000065409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529288 RMS 0.000128003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741690 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96363 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418641 1.168431 -0.021633 2 6 0 1.186322 0.873950 0.729666 3 6 0 0.788189 -0.553793 0.849467 4 6 0 1.621570 -1.544297 0.145880 5 6 0 2.726842 -1.192881 -0.539032 6 6 0 3.141975 0.202499 -0.619664 7 1 0 2.714164 2.216839 -0.073852 8 1 0 1.302924 -2.584063 0.218534 9 1 0 3.346141 -1.928276 -1.050706 10 1 0 4.050622 0.422870 -1.176980 11 6 0 -0.279301 -0.953948 1.561032 12 1 0 -0.914445 -0.284332 2.122473 13 6 0 0.467981 1.875956 1.263632 14 1 0 0.742102 2.917319 1.173647 15 1 0 -0.451894 1.731992 1.812360 16 1 0 -0.579699 -1.987222 1.656332 17 16 0 -2.269444 -0.116172 -0.866506 18 8 0 -3.194198 -0.965930 -0.229008 19 8 0 -1.969794 1.259409 -0.861754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473018 0.000000 3 C 2.526508 1.487047 0.000000 4 C 2.832362 2.525503 1.473316 0.000000 5 C 2.436901 2.873080 2.468753 1.346931 0.000000 6 C 1.346802 2.469032 2.875871 2.439054 1.458055 7 H 1.090514 2.187075 3.498328 3.922778 3.441329 8 H 3.922208 3.497528 2.187470 1.089921 2.129985 9 H 3.392468 3.960683 3.470300 2.133870 1.089103 10 H 2.134021 3.470300 3.962805 3.394112 2.184038 11 C 3.779975 2.486047 1.343869 2.442229 3.674814 12 H 4.221039 2.773941 2.142922 3.453376 4.600874 13 C 2.440815 1.343559 2.485507 3.778660 4.215426 14 H 2.701497 2.137711 3.486521 4.662165 4.875060 15 H 3.452695 2.142945 2.773045 4.220246 4.918159 16 H 4.665164 3.487670 2.139362 2.706148 4.047693 17 S 4.933777 3.933246 3.533439 4.266668 5.121466 18 O 6.008533 4.846975 4.146369 4.864841 5.933493 19 O 4.469054 3.555596 3.717856 4.666261 5.308133 6 7 8 9 10 6 C 0.000000 7 H 2.130375 0.000000 8 H 3.442327 5.012559 0.000000 9 H 2.183503 4.305301 2.493143 0.000000 10 H 1.088486 2.494260 4.305688 2.457667 0.000000 11 C 4.218760 4.656992 2.638752 4.573218 5.304768 12 H 4.920453 4.924074 3.718934 5.560954 6.003200 13 C 3.673895 2.636363 4.656300 5.302089 4.572019 14 H 4.042969 2.436382 5.611770 5.933680 4.763824 15 H 4.601085 3.717095 4.924225 6.001648 5.560809 16 H 4.881178 5.614019 2.442898 4.769041 5.939366 17 S 5.426411 5.559459 4.475445 5.903596 6.350605 18 O 6.454838 6.712886 4.800287 6.661632 7.437394 19 O 5.225500 4.845300 5.162362 6.201307 6.086425 11 12 13 14 15 11 C 0.000000 12 H 1.080282 0.000000 13 C 2.941978 2.704728 0.000000 14 H 4.022442 3.727598 1.080591 0.000000 15 H 2.703188 2.091814 1.080739 1.799605 0.000000 16 H 1.080267 1.796991 4.021939 5.102418 3.724679 17 S 3.248919 3.286076 3.999944 4.736422 3.727669 18 O 3.420674 3.345342 4.869892 5.704518 4.355020 19 O 3.691424 3.521720 3.292437 3.774374 3.110987 16 17 18 19 16 H 0.000000 17 S 3.566620 0.000000 18 O 3.381294 1.408426 0.000000 19 O 4.337480 1.407848 2.617569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024573 0.5685129 0.5181596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8672863093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517389360E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109324 -0.000038738 0.000032454 2 6 0.000122693 0.000003898 0.000075801 3 6 0.000090324 0.000004869 0.000117335 4 6 0.000006784 0.000003846 0.000032445 5 6 -0.000023766 -0.000032660 -0.000028254 6 6 0.000032457 -0.000045664 -0.000011903 7 1 0.000012519 -0.000006105 0.000003841 8 1 -0.000003116 0.000003380 0.000002376 9 1 -0.000011191 0.000000438 -0.000004426 10 1 0.000000320 -0.000006255 -0.000002847 11 6 0.000176912 0.000046045 0.000207726 12 1 0.000024071 0.000002404 0.000021326 13 6 0.000154361 0.000026786 0.000078991 14 1 0.000014530 0.000001177 0.000005115 15 1 0.000015040 0.000004504 0.000008293 16 1 0.000013634 0.000004800 0.000020820 17 16 -0.000504568 0.000089708 -0.000360901 18 8 0.000205066 -0.000138072 -0.000146105 19 8 -0.000435393 0.000075637 -0.000052087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504568 RMS 0.000121933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902364 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.23292 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424475 1.166663 -0.019681 2 6 0 1.192984 0.874248 0.733834 3 6 0 0.793703 -0.553005 0.855731 4 6 0 1.622069 -1.544503 0.147608 5 6 0 2.725748 -1.194786 -0.540716 6 6 0 3.144066 0.199709 -0.620557 7 1 0 2.722466 2.214392 -0.071200 8 1 0 1.301096 -2.583586 0.219878 9 1 0 3.341408 -1.930883 -1.055719 10 1 0 4.051995 0.418546 -1.179649 11 6 0 -0.270010 -0.951880 1.573544 12 1 0 -0.901747 -0.281258 2.137620 13 6 0 0.476371 1.877462 1.267798 14 1 0 0.751513 2.918436 1.176732 15 1 0 -0.442895 1.734868 1.817886 16 1 0 -0.571354 -1.984741 1.670275 17 16 0 -2.278574 -0.113214 -0.875081 18 8 0 -3.188736 -0.975008 -0.233035 19 8 0 -1.987586 1.264041 -0.863896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473044 0.000000 3 C 2.526464 1.487056 0.000000 4 C 2.832359 2.525496 1.473329 0.000000 5 C 2.436941 2.873107 2.468754 1.346922 0.000000 6 C 1.346799 2.469029 2.875798 2.439022 1.458074 7 H 1.090499 2.187094 3.498259 3.922759 3.441358 8 H 3.922210 3.497492 2.187468 1.089927 2.130000 9 H 3.392483 3.960681 3.470302 2.133873 1.089085 10 H 2.134017 3.470307 3.962721 3.394070 2.184035 11 C 3.779794 2.486003 1.343816 2.442224 3.674734 12 H 4.220684 2.773753 2.142810 3.453344 4.600732 13 C 2.440890 1.343536 2.485491 3.778530 4.215344 14 H 2.701650 2.137700 3.486506 4.662058 4.875021 15 H 3.452726 2.142880 2.772955 4.219973 4.917944 16 H 4.665007 3.487640 2.139330 2.706184 4.047641 17 S 4.948582 3.951633 3.553591 4.278960 5.130774 18 O 6.011689 4.853252 4.150098 4.859327 5.926558 19 O 4.493157 3.580601 3.740901 4.684087 5.325955 6 7 8 9 10 6 C 0.000000 7 H 2.130373 0.000000 8 H 3.442325 5.012545 0.000000 9 H 2.183514 4.305308 2.493199 0.000000 10 H 1.088489 2.494268 4.305685 2.457664 0.000000 11 C 4.218549 4.656756 2.638797 4.573163 5.304515 12 H 4.920109 4.923624 3.719000 5.560849 6.002796 13 C 3.673873 2.636547 4.656098 5.301949 4.572037 14 H 4.043024 2.436733 5.611582 5.933574 4.763945 15 H 4.600979 3.717270 4.923837 6.001357 5.560752 16 H 4.880992 5.613796 2.443018 4.769031 5.939126 17 S 5.437622 5.574440 4.485054 5.909379 6.360161 18 O 6.452482 6.718688 4.790745 6.650811 7.434128 19 O 5.246511 4.869921 5.176314 6.216311 6.106645 11 12 13 14 15 11 C 0.000000 12 H 1.080281 0.000000 13 C 2.942064 2.704787 0.000000 14 H 4.022477 3.727548 1.080567 0.000000 15 H 2.703369 2.092257 1.080731 1.799589 0.000000 16 H 1.080263 1.797060 4.021981 5.102422 3.724753 17 S 3.276195 3.316664 4.018015 4.752080 3.746625 18 O 3.432670 3.366246 4.880788 5.715935 4.369136 19 O 3.715035 3.546279 3.315342 3.795240 3.130448 16 17 18 19 16 H 0.000000 17 S 3.591107 0.000000 18 O 3.390109 1.408299 0.000000 19 O 4.356871 1.407704 2.618031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942446 0.5658393 0.5162832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844057456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075868159E-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101074 -0.000037772 0.000028916 2 6 0.000113294 0.000001627 0.000068925 3 6 0.000084634 0.000001435 0.000114079 4 6 0.000007649 0.000002237 0.000033118 5 6 -0.000022481 -0.000032067 -0.000024829 6 6 0.000029746 -0.000044020 -0.000011169 7 1 0.000011537 -0.000005819 0.000003400 8 1 -0.000002764 0.000003063 0.000002557 9 1 -0.000010664 0.000000470 -0.000003858 10 1 0.000000204 -0.000005958 -0.000002631 11 6 0.000173742 0.000041489 0.000199846 12 1 0.000023696 0.000001785 0.000020241 13 6 0.000138853 0.000023923 0.000066045 14 1 0.000012881 0.000001008 0.000003795 15 1 0.000013508 0.000004117 0.000006991 16 1 0.000013697 0.000004367 0.000020252 17 16 -0.000479403 0.000091404 -0.000336049 18 8 0.000208304 -0.000122261 -0.000149382 19 8 -0.000417506 0.000070973 -0.000040249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479403 RMS 0.000116053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174948 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50220 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430151 1.164838 -0.017839 2 6 0 1.199463 0.874454 0.737817 3 6 0 0.799248 -0.552343 0.862053 4 6 0 1.622634 -1.544806 0.149463 5 6 0 2.724682 -1.196746 -0.542290 6 6 0 3.146095 0.196875 -0.621436 7 1 0 2.730538 2.211898 -0.068726 8 1 0 1.299400 -2.583216 0.221420 9 1 0 3.336741 -1.933524 -1.060563 10 1 0 4.053317 0.414201 -1.182267 11 6 0 -0.260527 -0.949986 1.586254 12 1 0 -0.888809 -0.278389 2.153020 13 6 0 0.484326 1.878874 1.271437 14 1 0 0.760315 2.919486 1.179074 15 1 0 -0.434390 1.737630 1.822775 16 1 0 -0.562672 -1.982462 1.684559 17 16 0 -2.287605 -0.110066 -0.883577 18 8 0 -3.182893 -0.984026 -0.237341 19 8 0 -2.005529 1.268838 -0.865645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473069 0.000000 3 C 2.526414 1.487063 0.000000 4 C 2.832357 2.525481 1.473340 0.000000 5 C 2.436981 2.873123 2.468750 1.346914 0.000000 6 C 1.346795 2.469020 2.875719 2.438990 1.458092 7 H 1.090484 2.187112 3.498179 3.922739 3.441388 8 H 3.922213 3.497447 2.187466 1.089933 2.130019 9 H 3.392496 3.960665 3.470300 2.133876 1.089067 10 H 2.134015 3.470309 3.962628 3.394030 2.184032 11 C 3.779596 2.485960 1.343767 2.442228 3.674651 12 H 4.220312 2.773576 2.142705 3.453317 4.600586 13 C 2.440966 1.343514 2.485475 3.778380 4.215238 14 H 2.701803 2.137689 3.486491 4.661931 4.874956 15 H 3.452759 2.142821 2.772874 4.219681 4.917705 16 H 4.664831 3.487607 2.139295 2.706220 4.047579 17 S 4.963074 3.969614 3.573723 4.291343 5.140075 18 O 6.014322 4.859005 4.153609 4.853575 5.919264 19 O 4.517172 3.605357 3.764095 4.702191 5.344020 6 7 8 9 10 6 C 0.000000 7 H 2.130374 0.000000 8 H 3.442324 5.012530 0.000000 9 H 2.183525 4.305316 2.493259 0.000000 10 H 1.088492 2.494280 4.305684 2.457663 0.000000 11 C 4.218324 4.656494 2.638860 4.573109 5.304241 12 H 4.919749 4.923145 3.719081 5.560743 6.002369 13 C 3.673840 2.636742 4.655870 5.301780 4.572048 14 H 4.043067 2.437101 5.611367 5.933435 4.764058 15 H 4.600865 3.717455 4.923421 6.001037 5.560688 16 H 4.880786 5.613545 2.443152 4.769016 5.938859 17 S 5.448672 5.589030 4.494897 5.915200 6.369566 18 O 6.449663 6.723915 4.781090 6.639644 7.430388 19 O 5.267634 4.894361 5.190624 6.231610 6.127011 11 12 13 14 15 11 C 0.000000 12 H 1.080280 0.000000 13 C 2.942170 2.704898 0.000000 14 H 4.022528 3.727545 1.080544 0.000000 15 H 2.703600 2.092820 1.080723 1.799570 0.000000 16 H 1.080260 1.797132 4.022038 5.102441 3.724869 17 S 3.303721 3.347520 4.035290 4.766816 3.764669 18 O 3.444834 3.387415 4.890921 5.726477 4.382439 19 O 3.738986 3.571178 3.337460 3.815155 3.148943 16 17 18 19 16 H 0.000000 17 S 3.616156 0.000000 18 O 3.399431 1.408179 0.000000 19 O 4.376793 1.407573 2.618463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861660 0.5632263 0.5144335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069228354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606188449E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-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 0.000093505 -0.000036797 0.000025663 2 6 0.000104439 -0.000000182 0.000062458 3 6 0.000078867 -0.000001335 0.000110293 4 6 0.000008205 0.000000813 0.000033496 5 6 -0.000021212 -0.000031561 -0.000021474 6 6 0.000027409 -0.000042602 -0.000010303 7 1 0.000010639 -0.000005557 0.000002993 8 1 -0.000002463 0.000002781 0.000002698 9 1 -0.000010132 0.000000464 -0.000003305 10 1 0.000000126 -0.000005702 -0.000002406 11 6 0.000169427 0.000037754 0.000190842 12 1 0.000023180 0.000001278 0.000019046 13 6 0.000124900 0.000021379 0.000054342 14 1 0.000011415 0.000000810 0.000002640 15 1 0.000012131 0.000003776 0.000005810 16 1 0.000013621 0.000004043 0.000019540 17 16 -0.000453521 0.000092437 -0.000310099 18 8 0.000210743 -0.000107421 -0.000152597 19 8 -0.000401279 0.000065623 -0.000029637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453521 RMS 0.000110284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032589134 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77149 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435687 1.162953 -0.016107 2 6 0 1.205765 0.874577 0.741609 3 6 0 0.804804 -0.551790 0.868402 4 6 0 1.623250 -1.545204 0.151437 5 6 0 2.723645 -1.198773 -0.543741 6 6 0 3.148076 0.193986 -0.622288 7 1 0 2.738407 2.209352 -0.066430 8 1 0 1.297812 -2.582948 0.223155 9 1 0 3.332145 -1.936218 -1.065210 10 1 0 4.054609 0.409812 -1.184815 11 6 0 -0.250908 -0.948230 1.599083 12 1 0 -0.875697 -0.275679 2.168571 13 6 0 0.491876 1.880208 1.274566 14 1 0 0.768564 2.920479 1.180714 15 1 0 -0.426348 1.740303 1.827046 16 1 0 -0.553727 -1.980343 1.699094 17 16 0 -2.296501 -0.106737 -0.891946 18 8 0 -3.176664 -0.993008 -0.241952 19 8 0 -2.023682 1.273797 -0.867006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473093 0.000000 3 C 2.526357 1.487067 0.000000 4 C 2.832356 2.525458 1.473351 0.000000 5 C 2.437020 2.873128 2.468741 1.346906 0.000000 6 C 1.346793 2.469005 2.875632 2.438960 1.458111 7 H 1.090468 2.187131 3.498090 3.922720 3.441418 8 H 3.922217 3.497391 2.187465 1.089939 2.130040 9 H 3.392509 3.960638 3.470295 2.133880 1.089049 10 H 2.134012 3.470306 3.962525 3.393989 2.184030 11 C 3.779382 2.485917 1.343722 2.442238 3.674566 12 H 4.219922 2.773408 2.142606 3.453297 4.600435 13 C 2.441043 1.343493 2.485459 3.778210 4.215110 14 H 2.701958 2.137679 3.486475 4.661783 4.874866 15 H 3.452795 2.142767 2.772801 4.219369 4.917444 16 H 4.664636 3.487572 2.139257 2.706256 4.047510 17 S 4.977229 3.987148 3.593743 4.303752 5.149335 18 O 6.016449 4.864252 4.156879 4.847561 5.911604 19 O 4.541177 3.629925 3.787446 4.720605 5.362389 6 7 8 9 10 6 C 0.000000 7 H 2.130377 0.000000 8 H 3.442327 5.012516 0.000000 9 H 2.183536 4.305326 2.493322 0.000000 10 H 1.088494 2.494297 4.305685 2.457665 0.000000 11 C 4.218085 4.656207 2.638942 4.573057 5.303946 12 H 4.919372 4.922637 3.719176 5.560635 6.001917 13 C 3.673798 2.636950 4.655615 5.301583 4.572054 14 H 4.043100 2.437489 5.611125 5.933264 4.764165 15 H 4.600743 3.717651 4.922976 6.000685 5.560619 16 H 4.880560 5.613267 2.443302 4.768997 5.938564 17 S 5.459539 5.603217 4.504903 5.921036 6.378808 18 O 6.446390 6.728594 4.771286 6.628121 7.426183 19 O 5.288947 4.918707 5.205311 6.247269 6.147609 11 12 13 14 15 11 C 0.000000 12 H 1.080278 0.000000 13 C 2.942295 2.705060 0.000000 14 H 4.022594 3.727584 1.080522 0.000000 15 H 2.703877 2.093499 1.080715 1.799549 0.000000 16 H 1.080259 1.797207 4.022110 5.102473 3.725024 17 S 3.331334 3.378460 4.051761 4.780646 3.781791 18 O 3.457089 3.408758 4.900345 5.736216 4.394994 19 O 3.763208 3.596314 3.358884 3.834235 3.166547 16 17 18 19 16 H 0.000000 17 S 3.641586 0.000000 18 O 3.409148 1.408068 0.000000 19 O 4.397166 1.407454 2.618867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782457 0.5606764 0.5126096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350376930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109072333E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086541 -0.000035805 0.000022650 2 6 0.000096079 -0.000001555 0.000056326 3 6 0.000073036 -0.000003449 0.000105912 4 6 0.000008450 -0.000000428 0.000033581 5 6 -0.000019935 -0.000031116 -0.000018175 6 6 0.000025413 -0.000041383 -0.000009311 7 1 0.000009818 -0.000005317 0.000002615 8 1 -0.000002208 0.000002535 0.000002803 9 1 -0.000009589 0.000000422 -0.000002764 10 1 0.000000083 -0.000005486 -0.000002169 11 6 0.000163848 0.000034772 0.000180730 12 1 0.000022509 0.000000878 0.000017753 13 6 0.000112394 0.000019151 0.000043802 14 1 0.000010122 0.000000597 0.000001636 15 1 0.000010900 0.000003479 0.000004744 16 1 0.000013395 0.000003818 0.000018686 17 16 -0.000426813 0.000092866 -0.000283133 18 8 0.000212407 -0.000093391 -0.000155692 19 8 -0.000386450 0.000059412 -0.000019995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426813 RMS 0.000104584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035189164 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04078 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441100 1.161004 -0.014485 2 6 0 1.211902 0.874629 0.745203 3 6 0 0.810346 -0.551328 0.874744 4 6 0 1.623902 -1.545692 0.153524 5 6 0 2.722640 -1.200878 -0.545057 6 6 0 3.150023 0.191026 -0.623103 7 1 0 2.746100 2.206747 -0.064315 8 1 0 1.296305 -2.582775 0.225077 9 1 0 3.327626 -1.938987 -1.069629 10 1 0 4.055894 0.405351 -1.187273 11 6 0 -0.241215 -0.946572 1.611951 12 1 0 -0.862485 -0.273076 2.184162 13 6 0 0.499056 1.881480 1.277202 14 1 0 0.776318 2.921426 1.181691 15 1 0 -0.418736 1.742911 1.830719 16 1 0 -0.544603 -1.978341 1.713786 17 16 0 -2.305223 -0.103241 -0.900140 18 8 0 -3.170038 -1.001978 -0.246896 19 8 0 -2.042113 1.278918 -0.867977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473115 0.000000 3 C 2.526295 1.487071 0.000000 4 C 2.832356 2.525427 1.473361 0.000000 5 C 2.437059 2.873122 2.468728 1.346900 0.000000 6 C 1.346790 2.468986 2.875539 2.438931 1.458130 7 H 1.090453 2.187150 3.497992 3.922701 3.441449 8 H 3.922221 3.497326 2.187464 1.089945 2.130065 9 H 3.392521 3.960598 3.470286 2.133884 1.089031 10 H 2.134010 3.470299 3.962414 3.393949 2.184028 11 C 3.779152 2.485875 1.343680 2.442256 3.674479 12 H 4.219515 2.773249 2.142514 3.453283 4.600280 13 C 2.441122 1.343473 2.485443 3.778020 4.214959 14 H 2.702115 2.137670 3.486458 4.661616 4.874753 15 H 3.452834 2.142718 2.772736 4.219036 4.917159 16 H 4.664422 3.487535 2.139217 2.706292 4.047432 17 S 4.991020 4.004191 3.613553 4.316120 5.158517 18 O 6.018088 4.869015 4.159882 4.841262 5.903568 19 O 4.565255 3.654368 3.810957 4.739362 5.381128 6 7 8 9 10 6 C 0.000000 7 H 2.130383 0.000000 8 H 3.442332 5.012502 0.000000 9 H 2.183548 4.305339 2.493389 0.000000 10 H 1.088497 2.494318 4.305689 2.457668 0.000000 11 C 4.217831 4.655894 2.639043 4.573006 5.303631 12 H 4.918979 4.922099 3.719287 5.560526 6.001441 13 C 3.673747 2.637171 4.655334 5.301357 4.572055 14 H 4.043123 2.437896 5.610857 5.933062 4.764267 15 H 4.600613 3.717860 4.922501 6.000302 5.560545 16 H 4.880315 5.612962 2.443469 4.768974 5.938241 17 S 5.470197 5.616984 4.514998 5.926861 6.387873 18 O 6.442667 6.732752 4.761291 6.616231 7.421521 19 O 5.310532 4.943048 5.220390 6.263360 6.168529 11 12 13 14 15 11 C 0.000000 12 H 1.080277 0.000000 13 C 2.942438 2.705270 0.000000 14 H 4.022674 3.727662 1.080501 0.000000 15 H 2.704200 2.094288 1.080706 1.799524 0.000000 16 H 1.080260 1.797284 4.022195 5.102516 3.725216 17 S 3.358860 3.409290 4.067421 4.793592 3.797987 18 O 3.469350 3.430182 4.909120 5.745231 4.406877 19 O 3.787623 3.621569 3.379706 3.852599 3.183332 16 17 18 19 16 H 0.000000 17 S 3.667205 0.000000 18 O 3.419133 1.407963 0.000000 19 O 4.417893 1.407347 2.619245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705093 0.5581926 0.5108105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7689785650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584990669E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 0.000080122 -0.000034791 0.000019841 2 6 0.000088180 -0.000002512 0.000050494 3 6 0.000067168 -0.000004930 0.000100918 4 6 0.000008401 -0.000001494 0.000033376 5 6 -0.000018635 -0.000030709 -0.000014928 6 6 0.000023725 -0.000040336 -0.000008205 7 1 0.000009064 -0.000005098 0.000002262 8 1 -0.000001996 0.000002323 0.000002874 9 1 -0.000009030 0.000000345 -0.000002237 10 1 0.000000070 -0.000005304 -0.000001920 11 6 0.000156998 0.000032460 0.000169633 12 1 0.000021680 0.000000584 0.000016384 13 6 0.000101215 0.000017231 0.000034330 14 1 0.000008991 0.000000376 0.000000775 15 1 0.000009805 0.000003226 0.000003778 16 1 0.000013016 0.000003675 0.000017701 17 16 -0.000399343 0.000092838 -0.000255369 18 8 0.000213342 -0.000080013 -0.000158616 19 8 -0.000372772 0.000052130 -0.000011093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399343 RMS 0.000098951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037704 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.31007 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446409 1.158985 -0.012975 2 6 0 1.217880 0.874622 0.748590 3 6 0 0.815848 -0.550934 0.881043 4 6 0 1.624571 -1.546265 0.155716 5 6 0 2.721669 -1.203074 -0.546223 6 6 0 3.151954 0.187978 -0.623868 7 1 0 2.753648 2.204077 -0.062383 8 1 0 1.294850 -2.582687 0.227178 9 1 0 3.323193 -1.941855 -1.073784 10 1 0 4.057197 0.400789 -1.189621 11 6 0 -0.231515 -0.944972 1.624773 12 1 0 -0.849251 -0.270526 2.199682 13 6 0 0.505903 1.882709 1.279360 14 1 0 0.783641 2.922340 1.182044 15 1 0 -0.411518 1.745487 1.833812 16 1 0 -0.535391 -1.976408 1.728536 17 16 0 -2.313732 -0.099589 -0.908111 18 8 0 -3.163005 -1.010965 -0.252203 19 8 0 -2.060887 1.284196 -0.868541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473135 0.000000 3 C 2.526227 1.487073 0.000000 4 C 2.832358 2.525389 1.473369 0.000000 5 C 2.437097 2.873107 2.468710 1.346894 0.000000 6 C 1.346788 2.468960 2.875438 2.438904 1.458149 7 H 1.090437 2.187169 3.497886 3.922683 3.441482 8 H 3.922228 3.497253 2.187465 1.089951 2.130092 9 H 3.392533 3.960547 3.470273 2.133888 1.089013 10 H 2.134009 3.470289 3.962294 3.393910 2.184027 11 C 3.778906 2.485833 1.343640 2.442281 3.674389 12 H 4.219091 2.773097 2.142426 3.453274 4.600121 13 C 2.441203 1.343453 2.485426 3.777811 4.214787 14 H 2.702275 2.137661 3.486441 4.661431 4.874618 15 H 3.452876 2.142674 2.772678 4.218684 4.916852 16 H 4.664191 3.487496 2.139174 2.706330 4.047346 17 S 5.004420 4.020700 3.633050 4.328375 5.167582 18 O 6.019256 4.873313 4.162589 4.834649 5.895146 19 O 4.589487 3.678746 3.834625 4.758489 5.400300 6 7 8 9 10 6 C 0.000000 7 H 2.130391 0.000000 8 H 3.442339 5.012489 0.000000 9 H 2.183561 4.305353 2.493460 0.000000 10 H 1.088499 2.494344 4.305695 2.457674 0.000000 11 C 4.217562 4.655556 2.639162 4.572957 5.303296 12 H 4.918568 4.921532 3.719413 5.560415 6.000940 13 C 3.673687 2.637405 4.655028 5.301104 4.572051 14 H 4.043138 2.438325 5.610564 5.932831 4.764366 15 H 4.600474 3.718082 4.921997 5.999890 5.560466 16 H 4.880050 5.612630 2.443652 4.768948 5.937893 17 S 5.480622 5.630317 4.525099 5.932649 6.396746 18 O 6.438502 6.736416 4.751062 6.603963 7.416409 19 O 5.332473 4.967476 5.235872 6.279956 6.189867 11 12 13 14 15 11 C 0.000000 12 H 1.080275 0.000000 13 C 2.942596 2.705523 0.000000 14 H 4.022766 3.727777 1.080482 0.000000 15 H 2.704564 2.095180 1.080698 1.799497 0.000000 16 H 1.080263 1.797365 4.022292 5.102571 3.725443 17 S 3.386119 3.439811 4.082263 4.805675 3.813248 18 O 3.481527 3.451586 4.917308 5.753605 4.418163 19 O 3.812139 3.646809 3.400015 3.870368 3.199362 16 17 18 19 16 H 0.000000 17 S 3.692811 0.000000 18 O 3.429251 1.407866 0.000000 19 O 4.438861 1.407251 2.619599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629841 0.5557782 0.5090353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090311541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034330139E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074200 -0.000033750 0.000017222 2 6 0.000080723 -0.000003086 0.000044912 3 6 0.000061310 -0.000005818 0.000095361 4 6 0.000008075 -0.000002394 0.000032896 5 6 -0.000017310 -0.000030322 -0.000011756 6 6 0.000022312 -0.000039434 -0.000007000 7 1 0.000008367 -0.000004900 0.000001931 8 1 -0.000001826 0.000002145 0.000002907 9 1 -0.000008455 0.000000236 -0.000001724 10 1 0.000000086 -0.000005153 -0.000001660 11 6 0.000148949 0.000030729 0.000157750 12 1 0.000020698 0.000000388 0.000014961 13 6 0.000091251 0.000015614 0.000025843 14 1 0.000008010 0.000000162 0.000000044 15 1 0.000008835 0.000003013 0.000002904 16 1 0.000012495 0.000003600 0.000016611 17 16 -0.000371343 0.000092523 -0.000227125 18 8 0.000213613 -0.000067151 -0.000161341 19 8 -0.000359992 0.000043597 -0.000002734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371343 RMS 0.000093417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041206332 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57936 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451633 1.156893 -0.011577 2 6 0 1.223708 0.874571 0.751758 3 6 0 0.821279 -0.550588 0.887263 4 6 0 1.625240 -1.546917 0.158007 5 6 0 2.720734 -1.205372 -0.547222 6 6 0 3.153886 0.184827 -0.624571 7 1 0 2.761079 2.201333 -0.060639 8 1 0 1.293415 -2.582676 0.229451 9 1 0 3.318855 -1.944847 -1.077639 10 1 0 4.058546 0.396097 -1.191836 11 6 0 -0.221879 -0.943384 1.637463 12 1 0 -0.836080 -0.267973 2.215016 13 6 0 0.512451 1.883916 1.281052 14 1 0 0.790597 2.923236 1.181806 15 1 0 -0.404661 1.748062 1.836337 16 1 0 -0.526186 -1.974494 1.743243 17 16 0 -2.321986 -0.095792 -0.915814 18 8 0 -3.155554 -1.019994 -0.257903 19 8 0 -2.080066 1.289622 -0.868672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473154 0.000000 3 C 2.526154 1.487074 0.000000 4 C 2.832362 2.525346 1.473377 0.000000 5 C 2.437135 2.873082 2.468687 1.346888 0.000000 6 C 1.346787 2.468930 2.875331 2.438877 1.458169 7 H 1.090421 2.187188 3.497772 3.922666 3.441516 8 H 3.922236 3.497173 2.187467 1.089958 2.130123 9 H 3.392544 3.960486 3.470257 2.133893 1.088997 10 H 2.134009 3.470274 3.962166 3.393871 2.184027 11 C 3.778646 2.485791 1.343603 2.442313 3.674297 12 H 4.218651 2.772951 2.142345 3.453271 4.599957 13 C 2.441286 1.343434 2.485408 3.777585 4.214594 14 H 2.702438 2.137652 3.486424 4.661230 4.874462 15 H 3.452923 2.142634 2.772627 4.218314 4.916525 16 H 4.663945 3.487455 2.139129 2.706368 4.047254 17 S 5.017400 4.036626 3.652129 4.340444 5.176491 18 O 6.019971 4.877164 4.164967 4.827693 5.886326 19 O 4.613948 3.703104 3.858429 4.778003 5.419963 6 7 8 9 10 6 C 0.000000 7 H 2.130402 0.000000 8 H 3.442350 5.012477 0.000000 9 H 2.183574 4.305370 2.493534 0.000000 10 H 1.088501 2.494375 4.305705 2.457683 0.000000 11 C 4.217280 4.655194 2.639298 4.572910 5.302941 12 H 4.918141 4.920938 3.719552 5.560303 6.000417 13 C 3.673620 2.637653 4.654698 5.300826 4.572043 14 H 4.043145 2.438773 5.610247 5.932573 4.764463 15 H 4.600329 3.718316 4.921466 5.999450 5.560383 16 H 4.879768 5.612275 2.443850 4.768919 5.937521 17 S 5.490787 5.643196 4.535124 5.938374 6.405415 18 O 6.433900 6.739614 4.740550 6.591304 7.410856 19 O 5.354849 4.992075 5.251755 6.297126 6.211713 11 12 13 14 15 11 C 0.000000 12 H 1.080274 0.000000 13 C 2.942770 2.705818 0.000000 14 H 4.022870 3.727924 1.080464 0.000000 15 H 2.704966 2.096168 1.080690 1.799468 0.000000 16 H 1.080268 1.797447 4.022401 5.102635 3.725702 17 S 3.412930 3.469822 4.096279 4.816920 3.827567 18 O 3.493527 3.472870 4.924971 5.761418 4.428927 19 O 3.836650 3.671884 3.419889 3.887655 3.214688 16 17 18 19 16 H 0.000000 17 S 3.718199 0.000000 18 O 3.439365 1.407776 0.000000 19 O 4.459942 1.407167 2.619931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556988 0.5534374 0.5072839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2555653733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457537350E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068737 -0.000032680 0.000014787 2 6 0.000073702 -0.000003315 0.000039582 3 6 0.000055532 -0.000006162 0.000089298 4 6 0.000007493 -0.000003134 0.000032159 5 6 -0.000015975 -0.000029933 -0.000008685 6 6 0.000021152 -0.000038651 -0.000005713 7 1 0.000007727 -0.000004721 0.000001620 8 1 -0.000001691 0.000001998 0.000002912 9 1 -0.000007866 0.000000099 -0.000001239 10 1 0.000000123 -0.000005031 -0.000001394 11 6 0.000139849 0.000029495 0.000145333 12 1 0.000019582 0.000000279 0.000013521 13 6 0.000082390 0.000014287 0.000018245 14 1 0.000007162 -0.000000039 -0.000000576 15 1 0.000007980 0.000002840 0.000002112 16 1 0.000011846 0.000003577 0.000015442 17 16 -0.000343125 0.000092189 -0.000198843 18 8 0.000213261 -0.000054728 -0.000163808 19 8 -0.000347877 0.000033630 0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347877 RMS 0.000088042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044765913 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84864 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456787 1.154723 -0.010294 2 6 0 1.229391 0.874489 0.754693 3 6 0 0.826610 -0.550266 0.893364 4 6 0 1.625887 -1.547642 0.160385 5 6 0 2.719837 -1.207786 -0.548039 6 6 0 3.155835 0.181555 -0.625197 7 1 0 2.768422 2.198508 -0.059089 8 1 0 1.291967 -2.582730 0.231885 9 1 0 3.314619 -1.947987 -1.081156 10 1 0 4.059969 0.391244 -1.193892 11 6 0 -0.212381 -0.941766 1.649936 12 1 0 -0.823059 -0.265361 2.230052 13 6 0 0.518734 1.885123 1.282284 14 1 0 0.797248 2.924130 1.181007 15 1 0 -0.398134 1.750671 1.838298 16 1 0 -0.517088 -1.972548 1.757807 17 16 0 -2.329946 -0.091861 -0.923210 18 8 0 -3.147672 -1.029092 -0.264028 19 8 0 -2.099699 1.295179 -0.868327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473173 0.000000 3 C 2.526077 1.487074 0.000000 4 C 2.832367 2.525298 1.473384 0.000000 5 C 2.437174 2.873049 2.468661 1.346883 0.000000 6 C 1.346785 2.468895 2.875218 2.438852 1.458189 7 H 1.090405 2.187208 3.497650 3.922651 3.441551 8 H 3.922246 3.497086 2.187469 1.089965 2.130156 9 H 3.392556 3.960416 3.470237 2.133898 1.088980 10 H 2.134009 3.470256 3.962031 3.393833 2.184027 11 C 3.778372 2.485750 1.343568 2.442350 3.674202 12 H 4.218196 2.772813 2.142268 3.453273 4.599789 13 C 2.441371 1.343416 2.485390 3.777342 4.214383 14 H 2.702605 2.137643 3.486406 4.661015 4.874288 15 H 3.452973 2.142599 2.772582 4.217928 4.916179 16 H 4.663683 3.487413 2.139082 2.706407 4.047156 17 S 5.029931 4.051923 3.670684 4.352251 5.185205 18 O 6.020248 4.880583 4.166982 4.820361 5.877096 19 O 4.638698 3.727468 3.882332 4.797903 5.440161 6 7 8 9 10 6 C 0.000000 7 H 2.130415 0.000000 8 H 3.442363 5.012467 0.000000 9 H 2.183589 4.305389 2.493612 0.000000 10 H 1.088504 2.494409 4.305717 2.457694 0.000000 11 C 4.216985 4.654812 2.639449 4.572863 5.302570 12 H 4.917700 4.920320 3.719704 5.560190 5.999873 13 C 3.673545 2.637914 4.654346 5.300524 4.572031 14 H 4.043146 2.439240 5.609910 5.932291 4.764558 15 H 4.600177 3.718563 4.920911 5.998985 5.560297 16 H 4.879470 5.611897 2.444061 4.768888 5.937128 17 S 5.500669 5.655604 4.544989 5.944011 6.413866 18 O 6.428865 6.742370 4.729705 6.578243 7.404869 19 O 5.377724 5.016918 5.268021 6.314925 6.234149 11 12 13 14 15 11 C 0.000000 12 H 1.080271 0.000000 13 C 2.942957 2.706150 0.000000 14 H 4.022984 3.728102 1.080446 0.000000 15 H 2.705403 2.097241 1.080682 1.799437 0.000000 16 H 1.080275 1.797532 4.022521 5.102709 3.725989 17 S 3.439113 3.499124 4.109458 4.827347 3.840931 18 O 3.505255 3.493930 4.932165 5.768750 4.439236 19 O 3.861029 3.696626 3.439382 3.904555 3.229337 16 17 18 19 16 H 0.000000 17 S 3.743166 0.000000 18 O 3.449333 1.407692 0.000000 19 O 4.480991 1.407092 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486838 0.5511753 0.5055567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0090632210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jef15\_Transition Structures\ex3daexoIRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855225692E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063713 -0.000031588 0.000012542 2 6 0.000067108 -0.000003244 0.000034498 3 6 0.000049896 -0.000006036 0.000082867 4 6 0.000006677 -0.000003719 0.000031196 5 6 -0.000014647 -0.000029522 -0.000005760 6 6 0.000020201 -0.000037970 -0.000004378 7 1 0.000007142 -0.000004561 0.000001337 8 1 -0.000001590 0.000001886 0.000002883 9 1 -0.000007267 -0.000000060 -0.000000784 10 1 0.000000180 -0.000004932 -0.000001120 11 6 0.000129924 0.000028681 0.000132674 12 1 0.000018353 0.000000244 0.000012084 13 6 0.000074523 0.000013241 0.000011441 14 1 0.000006437 -0.000000217 -0.000001097 15 1 0.000007228 0.000002702 0.000001395 16 1 0.000011087 0.000003599 0.000014221 17 16 -0.000315161 0.000092013 -0.000170928 18 8 0.000212402 -0.000042606 -0.000166038 19 8 -0.000336207 0.000022090 0.000012966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336207 RMS 0.000082906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048836953 at pt 381 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11792 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11792 2 -0.00952 -11.84864 3 -0.00948 -11.57936 4 -0.00943 -11.31007 5 -0.00938 -11.04078 6 -0.00933 -10.77149 7 -0.00928 -10.50220 8 -0.00922 -10.23292 9 -0.00917 -9.96363 10 -0.00910 -9.69435 11 -0.00904 -9.42506 12 -0.00897 -9.15578 13 -0.00890 -8.88649 14 -0.00882 -8.61720 15 -0.00874 -8.34791 16 -0.00865 -8.07862 17 -0.00856 -7.80932 18 -0.00846 -7.54001 19 -0.00835 -7.27071 20 -0.00823 -7.00140 21 -0.00811 -6.73210 22 -0.00798 -6.46279 23 -0.00784 -6.19348 24 -0.00768 -5.92417 25 -0.00752 -5.65486 26 -0.00734 -5.38556 27 -0.00715 -5.11625 28 -0.00695 -4.84695 29 -0.00673 -4.57765 30 -0.00649 -4.30835 31 -0.00623 -4.03905 32 -0.00595 -3.76975 33 -0.00564 -3.50046 34 -0.00531 -3.23117 35 -0.00494 -2.96188 36 -0.00454 -2.69259 37 -0.00411 -2.42331 38 -0.00365 -2.15403 39 -0.00315 -1.88476 40 -0.00262 -1.61548 41 -0.00207 -1.34621 42 -0.00151 -1.07694 43 -0.00098 -0.80768 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53840 49 -0.00239 0.80762 50 -0.00481 1.07688 51 -0.00832 1.34615 52 -0.01290 1.61543 53 -0.01838 1.88471 54 -0.02450 2.15400 55 -0.03095 2.42328 56 -0.03739 2.69256 57 -0.04351 2.96180 58 -0.04902 3.23097 59 -0.05370 3.49992 60 -0.05744 3.76842 61 -0.06033 4.03652 62 -0.06255 4.30473 63 -0.06428 4.57298 64 -0.06564 4.84127 65 -0.06675 5.10986 66 -0.06768 5.37872 67 -0.06846 5.64767 68 -0.06912 5.91661 69 -0.06968 6.18550 70 -0.07015 6.45435 71 -0.07056 6.72323 72 -0.07093 6.99217 73 -0.07126 7.26122 74 -0.07156 7.53034 75 -0.07184 7.79952 76 -0.07210 8.06872 77 -0.07234 8.33794 78 -0.07257 8.60718 79 -0.07278 8.87642 80 -0.07299 9.14568 81 -0.07318 9.41494 82 -0.07336 9.68421 83 -0.07353 9.95350 84 -0.07370 10.22278 85 -0.07385 10.49208 86 -0.07400 10.76138 87 -0.07414 11.03068 88 -0.07427 11.29998 89 -0.07439 11.56929 90 -0.07450 11.83859 91 -0.07460 12.10790 92 -0.07470 12.37721 93 -0.07479 12.64652 94 -0.07487 12.91582 95 -0.07494 13.18513 96 -0.07500 13.45444 97 -0.07506 13.72375 98 -0.07510 13.99305 99 -0.07514 14.26236 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456787 1.154723 -0.010294 2 6 0 1.229391 0.874489 0.754693 3 6 0 0.826610 -0.550266 0.893364 4 6 0 1.625887 -1.547642 0.160385 5 6 0 2.719837 -1.207786 -0.548039 6 6 0 3.155835 0.181555 -0.625197 7 1 0 2.768422 2.198508 -0.059089 8 1 0 1.291967 -2.582730 0.231885 9 1 0 3.314619 -1.947987 -1.081156 10 1 0 4.059969 0.391244 -1.193892 11 6 0 -0.212381 -0.941766 1.649936 12 1 0 -0.823059 -0.265361 2.230052 13 6 0 0.518734 1.885123 1.282284 14 1 0 0.797248 2.924130 1.181007 15 1 0 -0.398134 1.750671 1.838298 16 1 0 -0.517088 -1.972548 1.757807 17 16 0 -2.329946 -0.091861 -0.923210 18 8 0 -3.147672 -1.029092 -0.264028 19 8 0 -2.099699 1.295179 -0.868327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473173 0.000000 3 C 2.526077 1.487074 0.000000 4 C 2.832367 2.525298 1.473384 0.000000 5 C 2.437174 2.873049 2.468661 1.346883 0.000000 6 C 1.346785 2.468895 2.875218 2.438852 1.458189 7 H 1.090405 2.187208 3.497650 3.922651 3.441551 8 H 3.922246 3.497086 2.187469 1.089965 2.130156 9 H 3.392556 3.960416 3.470237 2.133898 1.088980 10 H 2.134009 3.470256 3.962031 3.393833 2.184027 11 C 3.778372 2.485750 1.343568 2.442350 3.674202 12 H 4.218196 2.772813 2.142268 3.453273 4.599789 13 C 2.441371 1.343416 2.485390 3.777342 4.214383 14 H 2.702605 2.137643 3.486406 4.661015 4.874288 15 H 3.452973 2.142599 2.772582 4.217928 4.916179 16 H 4.663683 3.487413 2.139082 2.706407 4.047156 17 S 5.029931 4.051923 3.670684 4.352251 5.185205 18 O 6.020248 4.880583 4.166982 4.820361 5.877096 19 O 4.638698 3.727468 3.882332 4.797903 5.440161 6 7 8 9 10 6 C 0.000000 7 H 2.130415 0.000000 8 H 3.442363 5.012467 0.000000 9 H 2.183589 4.305389 2.493612 0.000000 10 H 1.088504 2.494409 4.305717 2.457694 0.000000 11 C 4.216985 4.654812 2.639449 4.572863 5.302570 12 H 4.917700 4.920320 3.719704 5.560190 5.999873 13 C 3.673545 2.637914 4.654346 5.300524 4.572031 14 H 4.043146 2.439240 5.609910 5.932291 4.764558 15 H 4.600177 3.718563 4.920911 5.998985 5.560297 16 H 4.879470 5.611897 2.444061 4.768888 5.937128 17 S 5.500669 5.655604 4.544989 5.944011 6.413866 18 O 6.428865 6.742370 4.729705 6.578243 7.404869 19 O 5.377724 5.016918 5.268021 6.314925 6.234149 11 12 13 14 15 11 C 0.000000 12 H 1.080271 0.000000 13 C 2.942957 2.706150 0.000000 14 H 4.022984 3.728102 1.080446 0.000000 15 H 2.705403 2.097241 1.080682 1.799437 0.000000 16 H 1.080275 1.797532 4.022521 5.102709 3.725989 17 S 3.439113 3.499124 4.109458 4.827347 3.840931 18 O 3.505255 3.493930 4.932165 5.768750 4.439236 19 O 3.861029 3.696626 3.439382 3.904555 3.229337 16 17 18 19 16 H 0.000000 17 S 3.743166 0.000000 18 O 3.449333 1.407692 0.000000 19 O 4.480991 1.407092 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486838 0.5511753 0.5055567 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149573 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.968033 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123515 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155891 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854834 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851858 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838013 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330070 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842796 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840998 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837127 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854294 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.570556 Mulliken charges: 1 1 C -0.149573 2 C 0.031967 3 C 0.069110 4 C -0.188133 5 C -0.123515 6 C -0.155891 7 H 0.150638 8 H 0.152480 9 H 0.145166 10 H 0.148142 11 C -0.389935 12 H 0.161987 13 C -0.330070 14 H 0.157204 15 H 0.159002 16 H 0.162873 17 S 1.145706 18 O -0.576602 19 O -0.570556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001064 2 C 0.031967 3 C 0.069110 4 C -0.035653 5 C 0.021650 6 C -0.007749 11 C -0.065074 13 C -0.013864 17 S 1.145706 18 O -0.576602 19 O -0.570556 APT charges: 1 1 C -0.149573 2 C 0.031967 3 C 0.069110 4 C -0.188133 5 C -0.123515 6 C -0.155891 7 H 0.150638 8 H 0.152480 9 H 0.145166 10 H 0.148142 11 C -0.389935 12 H 0.161987 13 C -0.330070 14 H 0.157204 15 H 0.159002 16 H 0.162873 17 S 1.145706 18 O -0.576602 19 O -0.570556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001064 2 C 0.031967 3 C 0.069110 4 C -0.035653 5 C 0.021650 6 C -0.007749 11 C -0.065074 13 C -0.013864 17 S 1.145706 18 O -0.576602 19 O -0.570556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220090632210D+02 E-N=-5.727541217494D+02 KE=-3.406294610707D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.844 114.517 -39.664 -1.435 43.584 This type of calculation cannot be archived. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 24 minutes 21.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 14:21:39 2017.