Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.7188 -1.13941 -0.45109 C 1.56574 -1.55526 0.12473 C 0.58465 -0.60649 0.64637 C 0.88526 0.81542 0.51381 C 2.13013 1.19747 -0.14355 C 3.01039 0.27179 -0.59306 H 3.45799 -1.84869 -0.82388 H 1.33731 -2.61443 0.23629 H 2.32734 2.26501 -0.24834 H 3.94728 0.55328 -1.06848 S -1.98379 -0.16854 -0.60382 O -1.45926 1.18659 -0.55371 C -0.04306 1.76554 0.85135 H -0.8673 1.59239 1.53366 H 0.06619 2.80506 0.56494 C -0.6316 -1.04456 1.10558 H -0.88953 -2.09579 1.12536 H -1.2472 -0.46911 1.78917 O -3.25489 -0.65134 -0.16785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718797 -1.139412 -0.451086 2 6 0 1.565740 -1.555255 0.124731 3 6 0 0.584650 -0.606491 0.646372 4 6 0 0.885255 0.815416 0.513805 5 6 0 2.130128 1.197474 -0.143552 6 6 0 3.010390 0.271792 -0.593058 7 1 0 3.457991 -1.848689 -0.823877 8 1 0 1.337305 -2.614428 0.236292 9 1 0 2.327340 2.265005 -0.248340 10 1 0 3.947278 0.553280 -1.068484 11 16 0 -1.983794 -0.168543 -0.603815 12 8 0 -1.459262 1.186585 -0.553713 13 6 0 -0.043062 1.765537 0.851351 14 1 0 -0.867296 1.592390 1.533655 15 1 0 0.066194 2.805062 0.564942 16 6 0 -0.631597 -1.044557 1.105578 17 1 0 -0.889532 -2.095790 1.125357 18 1 0 -1.247199 -0.469108 1.789167 19 8 0 -3.254885 -0.651342 -0.167852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458252 1.461095 0.000000 4 C 2.848551 2.496902 1.459369 0.000000 5 C 2.429433 2.822769 2.503352 1.458696 0.000000 6 C 1.447991 2.437280 2.862129 2.457005 1.354180 7 H 1.090163 2.136954 3.458436 3.937743 3.391927 8 H 2.134638 1.089255 2.183224 3.470618 3.911962 9 H 3.432841 3.913260 3.476056 2.182151 1.090640 10 H 2.180723 3.397264 3.948806 3.456637 2.138345 11 S 4.804193 3.879812 2.889926 3.232444 4.359151 12 O 4.782988 4.138672 2.972020 2.602714 3.612765 13 C 4.214610 3.760835 2.462226 1.370562 2.456681 14 H 4.925647 4.220474 2.780377 2.171455 3.457388 15 H 4.860812 4.631931 3.451684 2.152247 2.710374 16 C 3.695584 2.459911 1.371871 2.471950 3.770166 17 H 4.052144 2.705881 2.149570 3.463955 4.644789 18 H 4.604038 3.444225 2.163452 2.797125 4.233112 19 O 6.000276 4.913358 3.925175 4.444862 5.693600 6 7 8 9 10 6 C 0.000000 7 H 2.179464 0.000000 8 H 3.437630 2.491510 0.000000 9 H 2.135014 4.304892 5.002390 0.000000 10 H 1.087669 2.463471 4.306829 2.495363 0.000000 11 S 5.013570 5.699504 4.209255 4.963305 5.992876 12 O 4.562476 5.784916 4.784621 3.949000 5.467791 13 C 3.693394 5.303432 4.633336 2.660375 4.591094 14 H 4.615554 6.008917 4.923488 3.719357 5.570548 15 H 4.052988 5.923724 5.576254 2.462899 4.775083 16 C 4.228736 4.592837 2.663969 4.641293 5.314671 17 H 4.875222 4.770904 2.453207 5.590335 5.935086 18 H 4.934673 5.556083 3.700470 4.940054 6.016148 19 O 6.347176 6.850307 5.010514 6.298634 7.357541 11 12 13 14 15 11 S 0.000000 12 O 1.453966 0.000000 13 C 3.102356 2.077261 0.000000 14 H 2.986006 2.207308 1.083919 0.000000 15 H 3.796152 2.489553 1.083780 1.811182 0.000000 16 C 2.349013 2.901081 2.882296 2.681845 3.949527 17 H 2.811001 3.730664 3.962504 3.710778 5.024523 18 H 2.521760 2.876695 2.706120 2.111726 3.734155 19 O 1.427876 2.598293 4.146792 3.691888 4.849050 16 17 18 19 16 C 0.000000 17 H 1.082595 0.000000 18 H 1.085081 1.792948 0.000000 19 O 2.942428 3.058384 2.809615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112844 0.6908964 0.5919777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183743867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778064644E-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=5.26D-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= 21 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 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142612 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221166 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845512 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.801846 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638813 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.089060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852416 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852234 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.543488 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 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 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633185 Mulliken charges: 1 1 C -0.055087 2 C -0.259812 3 C 0.204524 4 C -0.142612 5 C -0.069746 6 C -0.221166 7 H 0.141271 8 H 0.160588 9 H 0.143320 10 H 0.154488 11 S 1.198154 12 O -0.638813 13 C -0.089060 14 H 0.147584 15 H 0.147766 16 C -0.543488 17 H 0.176693 18 H 0.178581 19 O -0.633185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086184 2 C -0.099224 3 C 0.204524 4 C -0.142612 5 C 0.073574 6 C -0.066678 11 S 1.198154 12 O -0.638813 13 C 0.206290 16 C -0.188215 19 O -0.633185 APT charges: 1 1 C -0.055087 2 C -0.259812 3 C 0.204524 4 C -0.142612 5 C -0.069746 6 C -0.221166 7 H 0.141271 8 H 0.160588 9 H 0.143320 10 H 0.154488 11 S 1.198154 12 O -0.638813 13 C -0.089060 14 H 0.147584 15 H 0.147766 16 C -0.543488 17 H 0.176693 18 H 0.178581 19 O -0.633185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086184 2 C -0.099224 3 C 0.204524 4 C -0.142612 5 C 0.073574 6 C -0.066678 11 S 1.198154 12 O -0.638813 13 C 0.206290 16 C -0.188215 19 O -0.633185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5590 Z= -0.3797 Tot= 2.9004 N-N= 3.373183743867D+02 E-N=-6.031535659973D+02 KE=-3.430473686469D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.271 14.941 106.606 -18.800 -1.830 37.933 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000223 0.000000151 -0.000000397 2 6 -0.000000685 -0.000000284 -0.000000982 3 6 0.000002552 0.000002280 -0.000008171 4 6 0.000007453 -0.000007538 0.000017510 5 6 -0.000003093 0.000003307 0.000003943 6 6 -0.000000077 -0.000001511 -0.000001266 7 1 -0.000000468 0.000000204 0.000000008 8 1 0.000000319 0.000000135 0.000000323 9 1 0.000000643 -0.000000464 0.000000916 10 1 -0.000000093 0.000000095 0.000000179 11 16 0.000002874 -0.000011408 0.000008813 12 8 0.000010404 0.000008333 0.000012624 13 6 -0.000026400 -0.000001224 -0.000034516 14 1 0.000005338 -0.000002335 0.000005426 15 1 0.000007534 0.000001599 0.000003095 16 6 -0.000006908 0.000008847 -0.000002794 17 1 -0.000001041 0.000002534 -0.000002140 18 1 -0.000000562 -0.000002318 -0.000005282 19 8 0.000001984 -0.000000401 0.000002713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034516 RMS 0.000007617 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 2.766688 -1.137074 -0.432149 2 6 0 1.612348 -1.553210 0.144224 3 6 0 0.632368 -0.604096 0.661529 4 6 0 0.931524 0.813343 0.528732 5 6 0 2.174868 1.198158 -0.124649 6 6 0 3.057576 0.272369 -0.573819 7 1 0 3.505353 -1.847344 -0.804258 8 1 0 1.384599 -2.612410 0.256046 9 1 0 2.372204 2.265637 -0.229073 10 1 0 3.994569 0.555704 -1.047775 11 16 0 -1.930129 -0.169331 -0.579513 12 8 0 -1.399290 1.190635 -0.522893 13 6 0 -0.011903 1.761125 0.854036 14 1 0 -0.818513 1.591428 1.559242 15 1 0 0.093124 2.798885 0.558071 16 6 0 -0.594643 -1.039412 1.109584 17 1 0 -0.849566 -2.091568 1.129914 18 1 0 -1.197603 -0.471014 1.810962 19 8 0 -3.206313 -0.647423 -0.148575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355682 0.000000 3 C 2.456729 1.459034 0.000000 4 C 2.845214 2.492376 1.454738 0.000000 5 C 2.428604 2.821125 2.499100 1.456329 0.000000 6 C 1.446104 2.436597 2.859355 2.455273 1.355733 7 H 1.090217 2.137663 3.456622 3.934553 3.392217 8 H 2.135508 1.089164 2.182565 3.466326 3.910228 9 H 3.431516 3.911563 3.472113 2.181510 1.090577 10 H 2.179952 3.397552 3.946043 3.454562 2.139211 11 S 4.797743 3.871442 2.880209 3.222253 4.350624 12 O 4.773033 4.128401 2.958302 2.584756 3.596284 13 C 4.215969 3.758568 2.458946 1.376288 2.461040 14 H 4.925853 4.219017 2.780516 2.174856 3.456947 15 H 4.860067 4.628178 3.446994 2.155494 2.713317 16 C 3.699327 2.463071 1.376884 2.469671 3.768321 17 H 4.053195 2.706000 2.151299 3.460088 4.641490 18 H 4.603344 3.441654 2.165110 2.797654 4.231582 19 O 5.999743 4.911790 3.923471 4.440077 5.688924 6 7 8 9 10 6 C 0.000000 7 H 2.178712 0.000000 8 H 3.436492 2.491419 0.000000 9 H 2.135814 4.304820 5.000604 0.000000 10 H 1.087598 2.464401 4.306837 2.495238 0.000000 11 S 5.007228 5.693040 4.201692 4.956002 5.987236 12 O 4.550765 5.776159 4.777021 3.932700 5.456405 13 C 3.698224 5.304910 4.629861 2.666763 4.595839 14 H 4.616701 6.008918 4.921816 3.719315 5.570909 15 H 4.056160 5.923401 5.571466 2.469444 4.778271 16 C 4.230049 4.596250 2.668379 4.638700 5.315963 17 H 4.874081 4.771372 2.454876 5.586760 5.934309 18 H 4.934201 5.554408 3.697445 4.939082 6.015412 19 O 6.345326 6.849540 5.010126 6.293827 7.355867 11 12 13 14 15 11 S 0.000000 12 O 1.460994 0.000000 13 C 3.075925 2.036231 0.000000 14 H 2.985001 2.198459 1.084773 0.000000 15 H 3.768018 2.445864 1.084238 1.814216 0.000000 16 C 2.322415 2.878463 2.871915 2.678363 3.938237 17 H 2.790117 3.715754 3.952345 3.708065 5.013202 18 H 2.518328 2.872043 2.702598 2.112046 3.732017 19 O 1.429309 2.604593 4.124390 3.691975 4.823140 16 17 18 19 16 C 0.000000 17 H 1.082789 0.000000 18 H 1.085618 1.791968 0.000000 19 O 2.925310 3.045381 2.811729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252867 0.6935380 0.5933864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6716765293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.089552 0.001996 0.034232 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) = -0.392687802190E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=7.41D-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=7.85D-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=5.92D-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 0.000160543 0.000281819 0.000022121 2 6 -0.000268036 0.000150756 0.000259484 3 6 0.000449990 0.000343962 -0.000536880 4 6 0.000246076 -0.000760253 -0.000484217 5 6 -0.000484930 0.000001074 0.000216467 6 6 0.000015423 -0.000255211 0.000086730 7 1 -0.000005721 0.000003502 0.000008783 8 1 -0.000003625 0.000009098 0.000010388 9 1 -0.000025055 -0.000006161 0.000006963 10 1 -0.000005954 0.000011973 0.000018527 11 16 0.001720751 -0.001088506 0.001869223 12 8 0.002304925 0.001050546 0.002094918 13 6 -0.002638872 -0.000549493 -0.001953323 14 1 0.000192402 0.000055295 0.000058765 15 1 -0.000146472 -0.000073199 -0.000171258 16 6 -0.001710912 0.000543356 -0.001642354 17 1 -0.000047786 0.000022383 -0.000088954 18 1 0.000116830 -0.000118979 0.000037987 19 8 0.000130424 0.000378037 0.000186629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638872 RMS 0.000815273 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 = 0.000003649 at pt 43 Maximum DWI gradient std dev = 0.070238192 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.26927 # 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 2.767270 -1.135651 -0.431765 2 6 0 1.611288 -1.552085 0.145666 3 6 0 0.633513 -0.602386 0.658365 4 6 0 0.931238 0.809566 0.525580 5 6 0 2.172225 1.197676 -0.123436 6 6 0 3.057440 0.271377 -0.573023 7 1 0 3.504853 -1.847302 -0.803544 8 1 0 1.384143 -2.611328 0.257208 9 1 0 2.369924 2.264998 -0.227907 10 1 0 3.994137 0.556930 -1.046070 11 16 0 -1.924721 -0.171633 -0.574009 12 8 0 -1.386404 1.195159 -0.510455 13 6 0 -0.029344 1.755481 0.838306 14 1 0 -0.814860 1.590807 1.569056 15 1 0 0.075297 2.792075 0.536315 16 6 0 -0.605549 -1.034845 1.096063 17 1 0 -0.855407 -2.088387 1.119147 18 1 0 -1.193240 -0.474965 1.817417 19 8 0 -3.205726 -0.645383 -0.147482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357622 0.000000 3 C 2.454725 1.456308 0.000000 4 C 2.841020 2.486805 1.449097 0.000000 5 C 2.427665 2.819264 2.493806 1.453238 0.000000 6 C 1.443564 2.435750 2.855731 2.453021 1.357853 7 H 1.090274 2.138631 3.454214 3.930524 3.392688 8 H 2.136668 1.089052 2.181793 3.461166 3.908258 9 H 3.429847 3.909629 3.467346 2.180789 1.090493 10 H 2.178853 3.397962 3.942449 3.451849 2.140367 11 S 4.792112 3.863540 2.872082 3.213775 4.343154 12 O 4.763599 4.118738 2.945738 2.567784 3.579613 13 C 4.218148 3.756516 2.455869 1.383933 2.466374 14 H 4.926307 4.217819 2.781588 2.178998 3.455684 15 H 4.859107 4.624240 3.442218 2.159419 2.715601 16 C 3.704096 2.466811 1.383428 2.467593 3.766610 17 H 4.054235 2.705526 2.153463 3.455800 4.637756 18 H 4.602278 3.438069 2.167178 2.798619 4.229774 19 O 5.999822 4.910364 3.923136 4.436707 5.685051 6 7 8 9 10 6 C 0.000000 7 H 2.177641 0.000000 8 H 3.434996 2.491254 0.000000 9 H 2.136892 4.304698 4.998565 0.000000 10 H 1.087527 2.465471 4.306793 2.494985 0.000000 11 S 5.001818 5.686900 4.194236 4.949842 5.982184 12 O 4.539277 5.767744 4.770177 3.915916 5.444671 13 C 3.704409 5.307190 4.626515 2.674492 4.601716 14 H 4.617802 6.009138 4.920823 3.718394 5.570837 15 H 4.059276 5.922913 5.566664 2.475310 4.780912 16 C 4.231967 4.600435 2.673546 4.636302 5.317855 17 H 4.872606 4.771450 2.456011 5.582945 5.933291 18 H 4.933508 5.552011 3.693400 4.938308 6.014419 19 O 6.344193 6.848862 5.009552 6.290045 7.354662 11 12 13 14 15 11 S 0.000000 12 O 1.470355 0.000000 13 C 3.049731 1.993672 0.000000 14 H 2.988430 2.192616 1.085425 0.000000 15 H 3.743856 2.404670 1.084746 1.817134 0.000000 16 C 2.296626 2.857193 2.860834 2.676113 3.927109 17 H 2.772031 3.703949 3.941646 3.706822 5.002480 18 H 2.519126 2.871518 2.699667 2.114774 3.731482 19 O 1.430853 2.613289 4.101869 3.696389 4.800917 16 17 18 19 16 C 0.000000 17 H 1.083011 0.000000 18 H 1.085909 1.790207 0.000000 19 O 2.908438 3.034899 2.817796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384466 0.6959229 0.5946365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9883086815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000203 -0.000076 -0.000121 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) = -0.465173935578E-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=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.73D-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=8.78D-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=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-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 0.000319188 0.000588886 0.000059645 2 6 -0.000516289 0.000380136 0.000576664 3 6 0.000807587 0.000665982 -0.001177083 4 6 0.000322345 -0.001534839 -0.001147747 5 6 -0.001005962 -0.000077576 0.000506293 6 6 0.000020471 -0.000517067 0.000223682 7 1 -0.000016368 0.000003536 0.000015714 8 1 -0.000012034 0.000025688 0.000026041 9 1 -0.000059908 -0.000016271 0.000025093 10 1 -0.000012208 0.000031055 0.000040181 11 16 0.004332774 -0.002417389 0.004580572 12 8 0.005717904 0.002460081 0.005313065 13 6 -0.006186670 -0.001632595 -0.004941242 14 1 0.000298539 0.000064899 0.000184709 15 1 -0.000427382 -0.000160938 -0.000505510 16 6 -0.003908454 0.001440896 -0.004135626 17 1 -0.000135283 0.000073078 -0.000247173 18 1 0.000219770 -0.000199908 0.000139344 19 8 0.000241981 0.000822346 0.000463378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186670 RMS 0.001978720 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 = 0.000005295 at pt 68 Maximum DWI gradient std dev = 0.038260890 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53848 # 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 2.768044 -1.134069 -0.431526 2 6 0 1.610099 -1.550912 0.147250 3 6 0 0.635300 -0.600559 0.655076 4 6 0 0.931577 0.805455 0.522339 5 6 0 2.169578 1.197240 -0.121989 6 6 0 3.057435 0.270060 -0.572319 7 1 0 3.504224 -1.847348 -0.803118 8 1 0 1.383631 -2.610248 0.258127 9 1 0 2.367800 2.264323 -0.226902 10 1 0 3.993628 0.558095 -1.044734 11 16 0 -1.919726 -0.174278 -0.568847 12 8 0 -1.373290 1.200763 -0.498199 13 6 0 -0.047365 1.749996 0.822715 14 1 0 -0.809616 1.591324 1.579942 15 1 0 0.059351 2.785942 0.517000 16 6 0 -0.616681 -1.030250 1.083150 17 1 0 -0.860250 -2.085438 1.110056 18 1 0 -1.187463 -0.479753 1.825385 19 8 0 -3.205393 -0.643697 -0.146384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359991 0.000000 3 C 2.452332 1.453028 0.000000 4 C 2.836234 2.480635 1.443009 0.000000 5 C 2.426721 2.817417 2.487955 1.449586 0.000000 6 C 1.440537 2.434850 2.851528 2.450346 1.360423 7 H 1.090325 2.139810 3.451310 3.925904 3.393337 8 H 2.138066 1.088933 2.180921 3.455603 3.906298 9 H 3.427993 3.907699 3.462223 2.179998 1.090397 10 H 2.177499 3.398521 3.938299 3.448632 2.141757 11 S 4.786987 3.855850 2.864937 3.206321 4.336260 12 O 4.754633 4.109614 2.934150 2.551505 3.562788 13 C 4.221076 3.754921 2.453414 1.393093 2.472416 14 H 4.926806 4.216784 2.783435 2.183544 3.453616 15 H 4.858313 4.620588 3.437902 2.164054 2.717597 16 C 3.709634 2.470941 1.391164 2.466054 3.765276 17 H 4.055378 2.704688 2.156048 3.451567 4.633979 18 H 4.600849 3.433638 2.169489 2.800003 4.227800 19 O 6.000310 4.908994 3.923662 4.434158 5.681545 6 7 8 9 10 6 C 0.000000 7 H 2.176305 0.000000 8 H 3.433283 2.491019 0.000000 9 H 2.138222 4.304570 4.996527 0.000000 10 H 1.087473 2.466587 4.306731 2.494670 0.000000 11 S 4.996957 5.680958 4.186884 4.944348 5.977507 12 O 4.528026 5.759696 4.764079 3.898783 5.432820 13 C 3.711619 5.310179 4.623661 2.683142 4.608429 14 H 4.618663 6.009381 4.920440 3.716663 5.570246 15 H 4.062608 5.922604 5.562337 2.480808 4.783393 16 C 4.234443 4.605162 2.679236 4.634390 5.320308 17 H 4.871037 4.771326 2.456869 5.579263 5.932243 18 H 4.932582 5.548989 3.688608 4.937786 6.013187 19 O 6.343452 6.848287 5.009001 6.286775 7.353723 11 12 13 14 15 11 S 0.000000 12 O 1.481325 0.000000 13 C 3.024072 1.950524 0.000000 14 H 2.994493 2.188363 1.086092 0.000000 15 H 3.722730 2.365562 1.085373 1.819907 0.000000 16 C 2.271500 2.837347 2.849862 2.675196 3.916741 17 H 2.755674 3.694430 3.931145 3.707012 4.992767 18 H 2.522276 2.873623 2.697582 2.119521 3.732449 19 O 1.432400 2.623435 4.079468 3.703413 4.781324 16 17 18 19 16 C 0.000000 17 H 1.083269 0.000000 18 H 1.086163 1.788013 0.000000 19 O 2.891817 3.026046 2.826092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507789 0.6981400 0.5957640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2764568413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000142 -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) = -0.611988572211E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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=9.34D-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=8.74D-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 0.000593164 0.001042448 0.000067416 2 6 -0.000867555 0.000712046 0.001043727 3 6 0.001431716 0.001087924 -0.002077148 4 6 0.000584772 -0.002613670 -0.002021099 5 6 -0.001681976 -0.000182752 0.000989939 6 6 0.000064546 -0.000967664 0.000378160 7 1 -0.000036048 0.000000348 0.000015775 8 1 -0.000025394 0.000049477 0.000039278 9 1 -0.000102822 -0.000033099 0.000045787 10 1 -0.000024874 0.000056176 0.000055786 11 16 0.007506702 -0.004574791 0.007913313 12 8 0.010487558 0.004942140 0.009635365 13 6 -0.011178072 -0.003112198 -0.009077573 14 1 0.000467174 0.000105246 0.000415398 15 1 -0.000734754 -0.000278369 -0.000871452 16 6 -0.006881952 0.002715396 -0.007338334 17 1 -0.000222532 0.000137121 -0.000415349 18 1 0.000386726 -0.000324690 0.000335013 19 8 0.000233622 0.001238909 0.000865998 ------------------------------------------------------------------- Cartesian Forces: Max 0.011178072 RMS 0.003566545 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016141031 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.80775 # 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 2.768994 -1.132363 -0.431411 2 6 0 1.608788 -1.549719 0.148952 3 6 0 0.637588 -0.598772 0.651671 4 6 0 0.932445 0.801191 0.519030 5 6 0 2.166939 1.196871 -0.120315 6 6 0 3.057538 0.268466 -0.571691 7 1 0 3.503489 -1.847468 -0.802933 8 1 0 1.383106 -2.609210 0.258826 9 1 0 2.365835 2.263642 -0.226012 10 1 0 3.993043 0.559219 -1.043744 11 16 0 -1.915090 -0.177215 -0.563990 12 8 0 -1.360033 1.207282 -0.486088 13 6 0 -0.065841 1.744661 0.807229 14 1 0 -0.803059 1.592839 1.591227 15 1 0 0.045102 2.780447 0.499883 16 6 0 -0.627928 -1.025668 1.070846 17 1 0 -0.864413 -2.082680 1.102154 18 1 0 -1.180652 -0.485147 1.834201 19 8 0 -3.205256 -0.642293 -0.145270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362749 0.000000 3 C 2.449628 1.449226 0.000000 4 C 2.831057 2.474102 1.436813 0.000000 5 C 2.425816 2.815635 2.481776 1.445442 0.000000 6 C 1.437101 2.433927 2.846906 2.447343 1.363394 7 H 1.090360 2.141175 3.447971 3.920873 3.394162 8 H 2.139671 1.088818 2.179905 3.449875 3.904408 9 H 3.426015 3.905821 3.456961 2.179095 1.090289 10 H 2.175936 3.399237 3.933758 3.445007 2.143356 11 S 4.782314 3.848347 2.858620 3.199791 4.329887 12 O 4.746134 4.101003 2.923493 2.535868 3.545903 13 C 4.224664 3.753751 2.451670 1.403484 2.479056 14 H 4.927206 4.215785 2.785927 2.188215 3.450660 15 H 4.857673 4.617208 3.434123 2.169147 2.719293 16 C 3.715809 2.475362 1.399814 2.465092 3.764283 17 H 4.056669 2.703583 2.158917 3.447527 4.630225 18 H 4.599086 3.428462 2.171931 2.801700 4.225599 19 O 6.001143 4.907649 3.924852 4.432326 5.678348 6 7 8 9 10 6 C 0.000000 7 H 2.174746 0.000000 8 H 3.431399 2.490704 0.000000 9 H 2.139784 4.304453 4.994548 0.000000 10 H 1.087447 2.467750 4.306669 2.494303 0.000000 11 S 4.992566 5.675194 4.179680 4.939466 5.973151 12 O 4.517038 5.752019 4.758710 3.881446 5.420921 13 C 3.719686 5.313767 4.621297 2.692577 4.615832 14 H 4.619133 6.009498 4.920552 3.714057 5.569025 15 H 4.066091 5.922446 5.558486 2.485923 4.785695 16 C 4.237378 4.610316 2.685375 4.632927 5.323225 17 H 4.869429 4.771084 2.457596 5.575754 5.931220 18 H 4.931380 5.545410 3.683246 4.937397 6.011687 19 O 6.343021 6.847790 5.008505 6.283950 7.352985 11 12 13 14 15 11 S 0.000000 12 O 1.493649 0.000000 13 C 2.998928 1.906929 0.000000 14 H 3.002443 2.184974 1.086827 0.000000 15 H 3.704314 2.328388 1.086104 1.822311 0.000000 16 C 2.247076 2.818880 2.839042 2.675453 3.907106 17 H 2.740576 3.686733 3.920871 3.708422 4.983969 18 H 2.526963 2.877540 2.696205 2.125945 3.734566 19 O 1.433930 2.634755 4.057183 3.712383 4.764053 16 17 18 19 16 C 0.000000 17 H 1.083595 0.000000 18 H 1.086451 1.785500 0.000000 19 O 2.875506 3.018333 2.835846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623243 0.7002093 0.5967765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5408124410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000093 -0.000061 -0.000019 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) = -0.854441995216E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=8.32D-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=7.72D-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 0.000998662 0.001637847 0.000040835 2 6 -0.001328498 0.001105805 0.001657225 3 6 0.002316429 0.001484559 -0.003223345 4 6 0.001059952 -0.003872768 -0.003129129 5 6 -0.002482210 -0.000270525 0.001665789 6 6 0.000154036 -0.001619844 0.000548681 7 1 -0.000063756 -0.000006573 0.000008359 8 1 -0.000040632 0.000075710 0.000046551 9 1 -0.000150191 -0.000053200 0.000064694 10 1 -0.000044316 0.000086421 0.000062577 11 16 0.011008893 -0.007619624 0.011645635 12 8 0.016385738 0.008571953 0.014837108 13 6 -0.017408576 -0.004878006 -0.014116304 14 1 0.000710171 0.000195499 0.000708891 15 1 -0.001039662 -0.000401717 -0.001226314 16 6 -0.010489129 0.004236869 -0.010987458 17 1 -0.000307954 0.000204522 -0.000584628 18 1 0.000617323 -0.000494816 0.000603858 19 8 0.000103720 0.001617890 0.001376975 ------------------------------------------------------------------- Cartesian Forces: Max 0.017408576 RMS 0.005504216 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 = 0.000003969 at pt 69 Maximum DWI gradient std dev = 0.008344129 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.07704 # 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 2.770089 -1.130581 -0.431379 2 6 0 1.607389 -1.548537 0.150747 3 6 0 0.640142 -0.597196 0.648168 4 6 0 0.933641 0.797009 0.515633 5 6 0 2.164327 1.196581 -0.118464 6 6 0 3.057721 0.266670 -0.571105 7 1 0 3.502669 -1.847646 -0.802925 8 1 0 1.382607 -2.608246 0.259342 9 1 0 2.363995 2.262980 -0.225230 10 1 0 3.992392 0.560326 -1.043034 11 16 0 -1.910710 -0.180402 -0.559362 12 8 0 -1.346681 1.214568 -0.474062 13 6 0 -0.084622 1.739395 0.791796 14 1 0 -0.795466 1.595212 1.602309 15 1 0 0.032239 2.775469 0.484630 16 6 0 -0.639163 -1.021132 1.059063 17 1 0 -0.868190 -2.080084 1.094945 18 1 0 -1.173162 -0.490964 1.843295 19 8 0 -3.205269 -0.641076 -0.144136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365807 0.000000 3 C 2.446752 1.445007 0.000000 4 C 2.825770 2.467522 1.430914 0.000000 5 C 2.424983 2.813952 2.475580 1.440946 0.000000 6 C 1.433376 2.433005 2.842108 2.444171 1.366663 7 H 1.090368 2.142672 3.444323 3.915700 3.395138 8 H 2.141424 1.088716 2.178707 3.444274 3.902631 9 H 3.423983 3.904033 3.451825 2.178040 1.090171 10 H 2.174238 3.400097 3.929071 3.441137 2.145105 11 S 4.777980 3.840972 2.852839 3.193944 4.323933 12 O 4.738073 4.092880 2.913650 2.520658 3.529015 13 C 4.228746 3.752911 2.450626 1.414643 2.486160 14 H 4.927374 4.214725 2.788908 2.192671 3.446787 15 H 4.857172 4.614066 3.430912 2.174348 2.720737 16 C 3.722418 2.479958 1.408964 2.464684 3.763559 17 H 4.058115 2.702322 2.161859 3.443816 4.626560 18 H 4.597008 3.422666 2.174324 2.803601 4.223167 19 O 6.002252 4.906335 3.926431 4.431023 5.675403 6 7 8 9 10 6 C 0.000000 7 H 2.173029 0.000000 8 H 3.429401 2.490299 0.000000 9 H 2.141526 4.304365 4.992672 0.000000 10 H 1.087457 2.468969 4.306624 2.493895 0.000000 11 S 4.988518 5.669541 4.172605 4.935065 5.969022 12 O 4.506293 5.744693 4.754030 3.863962 5.409017 13 C 3.728368 5.317768 4.619334 2.702630 4.623727 14 H 4.619069 6.009359 4.921039 3.710527 5.567084 15 H 4.069666 5.922405 5.555055 2.490710 4.787842 16 C 4.240617 4.615723 2.691847 4.631820 5.326455 17 H 4.867829 4.770781 2.458307 5.572440 5.930260 18 H 4.929879 5.541341 3.677465 4.937052 6.009913 19 O 6.342819 6.847354 5.008109 6.281467 7.352395 11 12 13 14 15 11 S 0.000000 12 O 1.507099 0.000000 13 C 2.974197 1.862963 0.000000 14 H 3.011544 2.181753 1.087667 0.000000 15 H 3.688108 2.292798 1.086948 1.824091 0.000000 16 C 2.223276 2.801679 2.828331 2.676715 3.898067 17 H 2.726238 3.680417 3.910793 3.710864 4.975907 18 H 2.532427 2.882549 2.695379 2.133743 3.737451 19 O 1.435450 2.647001 4.034978 3.722661 4.748640 16 17 18 19 16 C 0.000000 17 H 1.084030 0.000000 18 H 1.086854 1.782790 0.000000 19 O 2.859551 3.011313 2.846379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731828 0.7021669 0.5976919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7878675845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.120569750724E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.001486084 0.002276063 0.000003393 2 6 -0.001834276 0.001485421 0.002339623 3 6 0.003219103 0.001656892 -0.004494495 4 6 0.001586507 -0.004984693 -0.004387893 5 6 -0.003295269 -0.000306440 0.002447634 6 6 0.000272032 -0.002366486 0.000737171 7 1 -0.000095296 -0.000016906 -0.000003899 8 1 -0.000052131 0.000097787 0.000047607 9 1 -0.000195854 -0.000071725 0.000079946 10 1 -0.000068910 0.000119432 0.000061306 11 16 0.014555604 -0.011205766 0.015442377 12 8 0.022682420 0.012915676 0.020370473 13 6 -0.024099084 -0.006779341 -0.019504368 14 1 0.000993209 0.000326222 0.000981301 15 1 -0.001310583 -0.000513381 -0.001527423 16 6 -0.014223082 0.005797029 -0.014641637 17 1 -0.000399765 0.000269632 -0.000761415 18 1 0.000869658 -0.000683899 0.000870314 19 8 -0.000090368 0.001984482 0.001939986 ------------------------------------------------------------------- Cartesian Forces: Max 0.024099084 RMS 0.007571972 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 = 0.000001718 at pt 25 Maximum DWI gradient std dev = 0.005506020 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.34635 # 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 2.771285 -1.128779 -0.431382 2 6 0 1.605952 -1.547395 0.152601 3 6 0 0.642700 -0.595967 0.644589 4 6 0 0.934927 0.793132 0.512131 5 6 0 2.161770 1.196367 -0.116489 6 6 0 3.057951 0.264767 -0.570522 7 1 0 3.501790 -1.847873 -0.803027 8 1 0 1.382170 -2.607378 0.259722 9 1 0 2.362249 2.262356 -0.224527 10 1 0 3.991686 0.561441 -1.042527 11 16 0 -1.906466 -0.183797 -0.554864 12 8 0 -1.333274 1.222462 -0.462042 13 6 0 -0.103565 1.734080 0.776329 14 1 0 -0.787160 1.598268 1.612641 15 1 0 0.020424 2.770855 0.470858 16 6 0 -0.650267 -1.016642 1.047661 17 1 0 -0.871884 -2.077597 1.087942 18 1 0 -1.165360 -0.497007 1.852126 19 8 0 -3.205375 -0.639948 -0.142977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369042 0.000000 3 C 2.443866 1.440529 0.000000 4 C 2.820669 2.461220 1.425671 0.000000 5 C 2.424247 2.812396 2.469671 1.436282 0.000000 6 C 1.429514 2.432106 2.837393 2.441012 1.370096 7 H 1.090345 2.144227 3.440531 3.910669 3.396231 8 H 2.143250 1.088631 2.177318 3.439070 3.900998 9 H 3.421973 3.902360 3.447060 2.176817 1.090044 10 H 2.172492 3.401065 3.924495 3.437211 2.146920 11 S 4.773845 3.833664 2.847247 3.188476 4.318283 12 O 4.730399 4.085209 2.904442 2.505607 3.512182 13 C 4.233119 3.752274 2.450180 1.426060 2.493593 14 H 4.927205 4.213537 2.792184 2.196577 3.442035 15 H 4.856792 4.611124 3.428250 2.179313 2.722013 16 C 3.729231 2.484624 1.418167 2.464734 3.763005 17 H 4.059714 2.701045 2.164660 3.440524 4.623046 18 H 4.594641 3.416412 2.176469 2.805575 4.220517 19 O 6.003549 4.905067 3.928087 4.430009 5.672654 6 7 8 9 10 6 C 0.000000 7 H 2.171244 0.000000 8 H 3.427356 2.489794 0.000000 9 H 2.143379 4.304323 4.990928 0.000000 10 H 1.087504 2.470253 4.306604 2.493451 0.000000 11 S 4.984665 5.663917 4.165623 4.930995 5.965013 12 O 4.495753 5.737688 4.749973 3.846386 5.397138 13 C 3.737388 5.321967 4.617634 2.713122 4.631889 14 H 4.618366 6.008863 4.921772 3.706074 5.564377 15 H 4.073269 5.922444 5.551965 2.495251 4.789860 16 C 4.243985 4.621208 2.698534 4.630933 5.329817 17 H 4.866289 4.770487 2.459140 5.569325 5.929395 18 H 4.928071 5.536873 3.671420 4.936659 6.007866 19 O 6.342756 6.846955 5.007844 6.279208 7.351884 11 12 13 14 15 11 S 0.000000 12 O 1.521423 0.000000 13 C 2.949708 1.818653 0.000000 14 H 3.021039 2.178021 1.088653 0.000000 15 H 3.673551 2.258389 1.087929 1.825054 0.000000 16 C 2.199943 2.785549 2.817618 2.678749 3.889430 17 H 2.712130 3.675012 3.900807 3.714091 4.968349 18 H 2.537900 2.887929 2.694902 2.142560 3.740710 19 O 1.436972 2.659913 4.012774 3.733573 4.734570 16 17 18 19 16 C 0.000000 17 H 1.084602 0.000000 18 H 1.087431 1.779992 0.000000 19 O 2.843957 3.004525 2.857013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835186 0.7040567 0.5985344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0255747233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.166419354163E-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=5.70D-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=5.75D-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=4.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-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 0.001956627 0.002811190 -0.000003349 2 6 -0.002269753 0.001763580 0.002967923 3 6 0.003791034 0.001471771 -0.005708164 4 6 0.001889140 -0.005608375 -0.005645001 5 6 -0.003969105 -0.000282202 0.003195728 6 6 0.000384895 -0.003026994 0.000948197 7 1 -0.000124515 -0.000029305 -0.000016283 8 1 -0.000054540 0.000110064 0.000045093 9 1 -0.000233334 -0.000083923 0.000092138 10 1 -0.000095280 0.000151786 0.000056033 11 16 0.017880450 -0.014768870 0.018960932 12 8 0.028399502 0.017241680 0.025509041 13 6 -0.030169485 -0.008651399 -0.024526067 14 1 0.001258292 0.000469506 0.001143763 15 1 -0.001519486 -0.000601425 -0.001743381 16 6 -0.017441973 0.007178568 -0.017858447 17 1 -0.000504919 0.000328737 -0.000950267 18 1 0.001085366 -0.000853624 0.001051683 19 8 -0.000262915 0.002379233 0.002480427 ------------------------------------------------------------------- Cartesian Forces: Max 0.030169485 RMS 0.009476940 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 = 0.000004972 at pt 27 Maximum DWI gradient std dev = 0.004455178 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.61568 # 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 2.772539 -1.127015 -0.431374 2 6 0 1.604528 -1.546320 0.154479 3 6 0 0.645031 -0.595155 0.640941 4 6 0 0.936081 0.789707 0.508504 5 6 0 2.159298 1.196223 -0.114438 6 6 0 3.058203 0.262846 -0.569908 7 1 0 3.500874 -1.848142 -0.803183 8 1 0 1.381828 -2.606619 0.260021 9 1 0 2.360574 2.261784 -0.223863 10 1 0 3.990928 0.562584 -1.042145 11 16 0 -1.902241 -0.187363 -0.550394 12 8 0 -1.319860 1.230817 -0.449964 13 6 0 -0.122537 1.728611 0.760757 14 1 0 -0.778464 1.601821 1.621792 15 1 0 0.009391 2.766484 0.458235 16 6 0 -0.661160 -1.012184 1.036482 17 1 0 -0.875746 -2.075153 1.080752 18 1 0 -1.157566 -0.503114 1.860258 19 8 0 -3.205516 -0.638821 -0.141790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372330 0.000000 3 C 2.441111 1.435964 0.000000 4 C 2.815986 2.455439 1.421300 0.000000 5 C 2.423623 2.810984 2.464272 1.431633 0.000000 6 C 1.425661 2.431253 2.832969 2.438023 1.373563 7 H 1.090293 2.145773 3.436758 3.906013 3.397404 8 H 2.145072 1.088562 2.175766 3.434453 3.899524 9 H 3.420049 3.900821 3.442829 2.175443 1.089910 10 H 2.170774 3.402102 3.920225 3.433394 2.148722 11 S 4.769768 3.826362 2.841509 3.183081 4.312827 12 O 4.723076 4.077976 2.895694 2.490483 3.495471 13 C 4.237599 3.751733 2.450185 1.437304 2.501235 14 H 4.926628 4.212179 2.795553 2.199683 3.436489 15 H 4.856514 4.608364 3.426082 2.183788 2.723193 16 C 3.736050 2.489291 1.427060 2.465106 3.762534 17 H 4.061462 2.699889 2.167162 3.437674 4.619726 18 H 4.592010 3.409857 2.178202 2.807487 4.217673 19 O 6.004942 4.903861 3.929540 4.429040 5.670041 6 7 8 9 10 6 C 0.000000 7 H 2.169480 0.000000 8 H 3.425324 2.489186 0.000000 9 H 2.145271 4.304345 4.989332 0.000000 10 H 1.087579 2.471610 4.306610 2.492974 0.000000 11 S 4.980871 5.658246 4.158688 4.927122 5.961014 12 O 4.485397 5.730989 4.746484 3.828787 5.385321 13 C 3.746497 5.326179 4.616067 2.723892 4.640116 14 H 4.616971 6.007952 4.922627 3.700750 5.560907 15 H 4.076829 5.922534 5.549154 2.499608 4.791759 16 C 4.247334 4.626631 2.705349 4.630141 5.333151 17 H 4.864860 4.770277 2.460222 5.566399 5.928648 18 H 4.925963 5.532096 3.665244 4.936145 6.005552 19 O 6.342749 6.846573 5.007734 6.277069 7.351382 11 12 13 14 15 11 S 0.000000 12 O 1.536388 0.000000 13 C 2.925306 1.774042 0.000000 14 H 3.030255 2.173230 1.089815 0.000000 15 H 3.660175 2.224861 1.089085 1.825109 0.000000 16 C 2.176876 2.770282 2.806794 2.681300 3.881023 17 H 2.697792 3.670118 3.890801 3.717839 4.961093 18 H 2.542732 2.893093 2.694585 2.152054 3.744027 19 O 1.438505 2.673241 3.990499 3.744500 4.721415 16 17 18 19 16 C 0.000000 17 H 1.085316 0.000000 18 H 1.088200 1.777177 0.000000 19 O 2.828687 2.997580 2.867178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935090 0.7059202 0.5993280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2614019065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.221315174127E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.51D-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=8.93D-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 0.002319227 0.003134432 0.000055470 2 6 -0.002541534 0.001882177 0.003437975 3 6 0.003810389 0.000958834 -0.006725084 4 6 0.001769508 -0.005616815 -0.006761221 5 6 -0.004398165 -0.000210584 0.003788468 6 6 0.000462697 -0.003452555 0.001183400 7 1 -0.000146049 -0.000041663 -0.000023994 8 1 -0.000045345 0.000110014 0.000043226 9 1 -0.000258391 -0.000087527 0.000103688 10 1 -0.000119482 0.000180232 0.000052034 11 16 0.020798936 -0.017815631 0.021967798 12 8 0.032696334 0.020863263 0.029602151 13 6 -0.034712223 -0.010307931 -0.028548841 14 1 0.001452049 0.000594680 0.001150769 15 1 -0.001646879 -0.000658577 -0.001859864 16 6 -0.019702755 0.008228219 -0.020359179 17 1 -0.000623013 0.000378535 -0.001145676 18 1 0.001219614 -0.000974548 0.001101785 19 8 -0.000334918 0.002835445 0.002937095 ------------------------------------------------------------------- Cartesian Forces: Max 0.034712223 RMS 0.010976864 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 = 0.000006905 at pt 28 Maximum DWI gradient std dev = 0.003716139 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.88501 # 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 2.773815 -1.125330 -0.431317 2 6 0 1.603156 -1.545339 0.156358 3 6 0 0.646976 -0.594765 0.637204 4 6 0 0.936933 0.786791 0.504725 5 6 0 2.156927 1.196141 -0.112344 6 6 0 3.058456 0.260976 -0.569228 7 1 0 3.499949 -1.848448 -0.803345 8 1 0 1.381611 -2.605981 0.260290 9 1 0 2.358955 2.261273 -0.223189 10 1 0 3.990124 0.563769 -1.041818 11 16 0 -1.897931 -0.191082 -0.545859 12 8 0 -1.306514 1.239516 -0.437809 13 6 0 -0.141413 1.722935 0.745050 14 1 0 -0.769660 1.605706 1.629481 15 1 0 -0.001014 2.762293 0.446525 16 6 0 -0.671817 -1.007740 1.025370 17 1 0 -0.879967 -2.072698 1.073094 18 1 0 -1.150022 -0.509180 1.867393 19 8 0 -3.205642 -0.637617 -0.140569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375577 0.000000 3 C 2.438582 1.431462 0.000000 4 C 2.811853 2.450315 1.417859 0.000000 5 C 2.423122 2.809728 2.459495 1.427139 0.000000 6 C 1.421929 2.430462 2.828959 2.435307 1.376965 7 H 1.090218 2.147260 3.433126 3.901869 3.398633 8 H 2.146831 1.088506 2.174107 3.430509 3.898218 9 H 3.418261 3.899434 3.439201 2.173960 1.089775 10 H 2.169141 3.403171 3.916370 3.429797 2.150448 11 S 4.765622 3.818997 2.835340 3.177486 4.307459 12 O 4.716103 4.071196 2.887276 2.475153 3.478970 13 C 4.242052 3.751226 2.450494 1.448085 2.508985 14 H 4.925613 4.210634 2.798847 2.201853 3.430249 15 H 4.856325 4.605785 3.424337 2.187633 2.724312 16 C 3.742745 2.493932 1.435422 2.465662 3.762084 17 H 4.063359 2.698966 2.169295 3.435236 4.616633 18 H 4.589140 3.403125 2.179425 2.809232 4.214664 19 O 6.006356 4.902720 3.930577 4.427897 5.667505 6 7 8 9 10 6 C 0.000000 7 H 2.167809 0.000000 8 H 3.423354 2.488480 0.000000 9 H 2.147146 4.304446 4.987897 0.000000 10 H 1.087671 2.473041 4.306639 2.492466 0.000000 11 S 4.977015 5.652457 4.151748 4.923337 5.956926 12 O 4.475241 5.724615 4.743544 3.811261 5.373624 13 C 3.755505 5.330274 4.614554 2.734801 4.648243 14 H 4.614878 6.006612 4.923511 3.694643 5.556709 15 H 4.080282 5.922655 5.546594 2.503796 4.793522 16 C 4.250567 4.631913 2.712248 4.629355 5.336346 17 H 4.863583 4.770218 2.461662 5.563656 5.928035 18 H 4.923571 5.527088 3.659032 4.935470 6.002985 19 O 6.342724 6.846191 5.007798 6.274960 7.350825 11 12 13 14 15 11 S 0.000000 12 O 1.551793 0.000000 13 C 2.900908 1.729251 0.000000 14 H 3.038675 2.167024 1.091171 0.000000 15 H 3.647677 2.192082 1.090456 1.824251 0.000000 16 C 2.153845 2.755702 2.795799 2.684143 3.872749 17 H 2.682860 3.665451 3.880709 3.721880 4.954016 18 H 2.546436 2.897651 2.694305 2.161949 3.747215 19 O 1.440055 2.686758 3.968126 3.754941 4.708896 16 17 18 19 16 C 0.000000 17 H 1.086158 0.000000 18 H 1.089149 1.774380 0.000000 19 O 2.813659 2.990183 2.876453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033079 0.7077915 0.6000930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5011998150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000019 -0.000033 -0.000032 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) = -0.282556378816E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=5.11D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-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 0.002527354 0.003213980 0.000193978 2 6 -0.002619473 0.001829437 0.003701910 3 6 0.003269335 0.000269629 -0.007497495 4 6 0.001201849 -0.005120401 -0.007660211 5 6 -0.004561210 -0.000113040 0.004165223 6 6 0.000490866 -0.003584462 0.001439532 7 1 -0.000156665 -0.000051805 -0.000023761 8 1 -0.000025243 0.000098355 0.000045813 9 1 -0.000269769 -0.000083048 0.000117355 10 1 -0.000138405 0.000202481 0.000053644 11 16 0.023213376 -0.020087033 0.024353213 12 8 0.035063190 0.023348780 0.032207717 13 6 -0.037223188 -0.011544875 -0.031143750 14 1 0.001545297 0.000680545 0.001012762 15 1 -0.001682570 -0.000679558 -0.001877365 16 6 -0.020882284 0.008876768 -0.022058238 17 1 -0.000745956 0.000415351 -0.001333488 18 1 0.001255740 -0.001035828 0.001021869 19 8 -0.000262245 0.003364724 0.003281293 ------------------------------------------------------------------- Cartesian Forces: Max 0.037223188 RMS 0.011938537 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 = 0.000007645 at pt 19 Maximum DWI gradient std dev = 0.003118046 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.15433 # 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 2.775091 -1.123746 -0.431175 2 6 0 1.601859 -1.544470 0.158222 3 6 0 0.648431 -0.594760 0.633330 4 6 0 0.937363 0.784367 0.500748 5 6 0 2.154654 1.196113 -0.110224 6 6 0 3.058698 0.259206 -0.568451 7 1 0 3.499038 -1.848782 -0.803468 8 1 0 1.381547 -2.605473 0.260581 9 1 0 2.357383 2.260830 -0.222456 10 1 0 3.989275 0.565007 -1.041478 11 16 0 -1.893436 -0.194963 -0.541165 12 8 0 -1.293341 1.248467 -0.425598 13 6 0 -0.160062 1.717059 0.729238 14 1 0 -0.760969 1.609792 1.635566 15 1 0 -0.010842 2.758273 0.435581 16 6 0 -0.682271 -1.003293 1.014162 17 1 0 -0.884694 -2.070196 1.064759 18 1 0 -1.142898 -0.515156 1.873346 19 8 0 -3.205706 -0.636262 -0.139302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378721 0.000000 3 C 2.436325 1.427131 0.000000 4 C 2.808314 2.445887 1.415292 0.000000 5 C 2.422746 2.808637 2.455362 1.422891 0.000000 6 C 1.418391 2.429749 2.825406 2.432908 1.380240 7 H 1.090128 2.148660 3.429711 3.898286 3.399903 8 H 2.148490 1.088459 2.172410 3.427244 3.897082 9 H 3.416636 3.898210 3.436173 2.172423 1.089642 10 H 2.167625 3.404251 3.912963 3.426477 2.152060 11 S 4.761290 3.811483 2.828492 3.171449 4.302073 12 O 4.709519 4.064914 2.879114 2.459582 3.462783 13 C 4.246393 3.750733 2.450993 1.458239 2.516742 14 H 4.924163 4.208905 2.801953 2.203059 3.423415 15 H 4.856208 4.603404 3.422948 2.190808 2.725365 16 C 3.749249 2.498551 1.443157 2.466280 3.761619 17 H 4.065417 2.698359 2.171063 3.433152 4.613783 18 H 4.586049 3.396297 2.180100 2.810742 4.211512 19 O 6.007725 4.901637 3.931038 4.426383 5.664971 6 7 8 9 10 6 C 0.000000 7 H 2.166275 0.000000 8 H 3.421479 2.487680 0.000000 9 H 2.148966 4.304633 4.986631 0.000000 10 H 1.087769 2.474542 4.306686 2.491924 0.000000 11 S 4.972991 5.646477 4.144740 4.919548 5.952659 12 O 4.465342 5.718622 4.741173 3.793933 5.362131 13 C 3.764272 5.334175 4.613077 2.745712 4.656141 14 H 4.612118 6.004856 4.924370 3.687847 5.551843 15 H 4.083563 5.922791 5.544289 2.507777 4.795106 16 C 4.253636 4.637023 2.719229 4.628523 5.339341 17 H 4.862492 4.770367 2.463548 5.561095 5.927571 18 H 4.920916 5.521908 3.652843 4.934617 6.000179 19 O 6.342616 6.845795 5.008052 6.272800 7.350151 11 12 13 14 15 11 S 0.000000 12 O 1.567470 0.000000 13 C 2.876515 1.684501 0.000000 14 H 3.045945 2.159253 1.092715 0.000000 15 H 3.635904 2.160080 1.092075 1.822543 0.000000 16 C 2.130578 2.741668 2.784637 2.687109 3.864577 17 H 2.667030 3.660831 3.870526 3.726050 4.947079 18 H 2.548665 2.901403 2.694018 2.172053 3.750207 19 O 1.441628 2.700243 3.945685 3.764526 4.696862 16 17 18 19 16 C 0.000000 17 H 1.087114 0.000000 18 H 1.090253 1.771619 0.000000 19 O 2.798734 2.982117 2.884544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130406 0.7096987 0.6008455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7491577464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.346993164968E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-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=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-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=1.32D-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 0.002576165 0.003077338 0.000408889 2 6 -0.002526707 0.001628686 0.003760616 3 6 0.002301518 -0.000426171 -0.008046783 4 6 0.000295690 -0.004338756 -0.008321809 5 6 -0.004497224 -0.000010156 0.004319404 6 6 0.000468498 -0.003440474 0.001709783 7 1 -0.000155232 -0.000057927 -0.000013827 8 1 0.000002894 0.000077807 0.000055378 9 1 -0.000268360 -0.000072573 0.000135308 10 1 -0.000150122 0.000217267 0.000063539 11 16 0.025075502 -0.021534621 0.026073501 12 8 0.035269976 0.024512734 0.033066182 13 6 -0.037527739 -0.012159038 -0.032054627 14 1 0.001534493 0.000718599 0.000776480 15 1 -0.001624185 -0.000660031 -0.001804342 16 6 -0.021076845 0.009114106 -0.022987035 17 1 -0.000861211 0.000435802 -0.001497010 18 1 0.001200404 -0.001041916 0.000842276 19 8 -0.000037513 0.003959323 0.003514078 ------------------------------------------------------------------- Cartesian Forces: Max 0.037527739 RMS 0.012316083 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 = 0.000007782 at pt 29 Maximum DWI gradient std dev = 0.002778986 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.42366 # 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 2.776355 -1.122276 -0.430909 2 6 0 1.600642 -1.543730 0.160068 3 6 0 0.649325 -0.595088 0.629231 4 6 0 0.937283 0.782375 0.496501 5 6 0 2.152460 1.196133 -0.108080 6 6 0 3.058916 0.257567 -0.567537 7 1 0 3.498169 -1.849135 -0.803499 8 1 0 1.381661 -2.605105 0.260954 9 1 0 2.355848 2.260458 -0.221597 10 1 0 3.988385 0.566311 -1.041053 11 16 0 -1.888645 -0.199042 -0.536212 12 8 0 -1.280491 1.257607 -0.413402 13 6 0 -0.178329 1.711054 0.713408 14 1 0 -0.752548 1.613985 1.640030 15 1 0 -0.020063 2.754465 0.425316 16 6 0 -0.692612 -0.998822 1.002666 17 1 0 -0.890052 -2.067628 1.055552 18 1 0 -1.136312 -0.521047 1.878008 19 8 0 -3.205660 -0.634675 -0.137966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381730 0.000000 3 C 2.434354 1.423038 0.000000 4 C 2.805347 2.442129 1.413486 0.000000 5 C 2.422496 2.807713 2.451839 1.418932 0.000000 6 C 1.415088 2.429124 2.822304 2.430828 1.383354 7 H 1.090028 2.149963 3.426552 3.895251 3.401205 8 H 2.150030 1.088415 2.170739 3.424613 3.896117 9 H 3.415191 3.897159 3.433696 2.170880 1.089514 10 H 2.166245 3.405331 3.909989 3.423445 2.153540 11 S 4.756645 3.803697 2.820709 3.164735 4.296549 12 O 4.703419 4.059222 2.871193 2.443827 3.447050 13 C 4.250574 3.750272 2.451609 1.467680 2.524393 14 H 4.922304 4.207012 2.804811 2.203353 3.416074 15 H 4.856150 4.601251 3.421866 2.193334 2.726309 16 C 3.755544 2.503179 1.450258 2.466865 3.761119 17 H 4.067653 2.698132 2.172511 3.431357 4.611188 18 H 4.582744 3.389412 2.180235 2.811986 4.208238 19 O 6.008999 4.900586 3.930785 4.424314 5.662349 6 7 8 9 10 6 C 0.000000 7 H 2.164905 0.000000 8 H 3.419718 2.486796 0.000000 9 H 2.150709 4.304911 4.985539 0.000000 10 H 1.087866 2.476111 4.306752 2.491348 0.000000 11 S 4.968685 5.640213 4.137573 4.915673 5.948118 12 O 4.455815 5.713109 4.739446 3.776965 5.350971 13 C 3.772691 5.337845 4.611671 2.756471 4.663697 14 H 4.608739 6.002718 4.925182 3.680450 5.546375 15 H 4.086607 5.922927 5.542276 2.511472 4.796447 16 C 4.256525 4.641972 2.726332 4.627616 5.342111 17 H 4.861614 4.770774 2.465957 5.558714 5.927270 18 H 4.918014 5.516585 3.646690 4.933588 5.997148 19 O 6.342360 6.845375 5.008517 6.270499 7.349300 11 12 13 14 15 11 S 0.000000 12 O 1.583275 0.000000 13 C 2.852227 1.640145 0.000000 14 H 3.051854 2.149956 1.094431 0.000000 15 H 3.624823 2.129017 1.093961 1.820099 0.000000 16 C 2.106725 2.728061 2.773371 2.690090 3.856529 17 H 2.650002 3.656153 3.860317 3.730254 4.940309 18 H 2.549147 2.904299 2.693752 2.182262 3.753039 19 O 1.443227 2.713461 3.923266 3.772996 4.685252 16 17 18 19 16 C 0.000000 17 H 1.088176 0.000000 18 H 1.091495 1.768895 0.000000 19 O 2.783713 2.973193 2.891239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228093 0.7116683 0.6015987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0081375058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411388050746E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=9.21D-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=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-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 0.002482610 0.002777383 0.000689073 2 6 -0.002310289 0.001319082 0.003638307 3 6 0.001080575 -0.001004713 -0.008421489 4 6 -0.000783018 -0.003483276 -0.008751371 5 6 -0.004264143 0.000081267 0.004270800 6 6 0.000401811 -0.003075857 0.001985725 7 1 -0.000141815 -0.000058792 0.000006827 8 1 0.000035256 0.000051680 0.000073224 9 1 -0.000255891 -0.000058475 0.000158982 10 1 -0.000153577 0.000223974 0.000083142 11 16 0.026347298 -0.022224675 0.027091171 12 8 0.033244701 0.024320677 0.032029890 13 6 -0.035624058 -0.011969619 -0.031128778 14 1 0.001433407 0.000709896 0.000500678 15 1 -0.001475165 -0.000597567 -0.001651786 16 6 -0.020456714 0.008956189 -0.023209357 17 1 -0.000955306 0.000436630 -0.001621094 18 1 0.001072184 -0.001004966 0.000601654 19 8 0.000322133 0.004601162 0.003654400 ------------------------------------------------------------------- Cartesian Forces: Max 0.035624058 RMS 0.012110334 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= -0.0010759873 Current lowest Hessian eigenvalue = 0.0002134585 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007742 at pt 29 Maximum DWI gradient std dev = 0.002570249 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.69298 # 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 2.777602 -1.120920 -0.430468 2 6 0 1.599498 -1.543132 0.161904 3 6 0 0.649587 -0.595698 0.624762 4 6 0 0.936619 0.780727 0.491871 5 6 0 2.150311 1.196196 -0.105900 6 6 0 3.059099 0.256081 -0.566431 7 1 0 3.497371 -1.849491 -0.803364 8 1 0 1.381983 -2.604888 0.261486 9 1 0 2.354338 2.260157 -0.220526 10 1 0 3.987458 0.567700 -1.040453 11 16 0 -1.883416 -0.203402 -0.530875 12 8 0 -1.268197 1.266888 -0.401353 13 6 0 -0.195998 1.705065 0.697728 14 1 0 -0.744488 1.618227 1.642956 15 1 0 -0.028577 2.750957 0.415698 16 6 0 -0.702981 -0.994297 0.990631 17 1 0 -0.896174 -2.064985 1.045245 18 1 0 -1.130343 -0.526924 1.881299 19 8 0 -3.205449 -0.632749 -0.136519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384593 0.000000 3 C 2.432656 1.419225 0.000000 4 C 2.802889 2.438976 1.412301 0.000000 5 C 2.422367 2.806961 2.448862 1.415271 0.000000 6 C 1.412040 2.428595 2.819613 2.429029 1.386291 7 H 1.089924 2.151168 3.423655 3.892702 3.402533 8 H 2.151445 1.088373 2.169151 3.422545 3.895322 9 H 3.413929 3.896286 3.431705 2.169367 1.089395 10 H 2.165010 3.406409 3.907405 3.420675 2.154879 11 S 4.751528 3.795459 2.811672 3.157074 4.290738 12 O 4.697975 4.054275 2.863570 2.428048 3.431980 13 C 4.254564 3.749893 2.452316 1.476347 2.531785 14 H 4.920074 4.204994 2.807424 2.202844 3.408294 15 H 4.856137 4.599374 3.421069 2.195270 2.727068 16 C 3.761651 2.507871 1.456771 2.467338 3.760573 17 H 4.070089 2.698333 2.173703 3.429785 4.608851 18 H 4.579207 3.382460 2.179855 2.812969 4.204854 19 O 6.010126 4.899528 3.929659 4.421483 5.659517 6 7 8 9 10 6 C 0.000000 7 H 2.163712 0.000000 8 H 3.418085 2.485840 0.000000 9 H 2.152362 4.305280 4.984624 0.000000 10 H 1.087957 2.477742 4.306838 2.490738 0.000000 11 S 4.963955 5.633537 4.130109 4.911619 5.943183 12 O 4.446850 5.708246 4.738508 3.760591 5.340339 13 C 3.780650 5.341266 4.610426 2.766863 4.670779 14 H 4.604792 6.000243 4.925956 3.672514 5.540361 15 H 4.089343 5.923052 5.540626 2.514746 4.797449 16 C 4.259241 4.646798 2.733630 4.626615 5.344656 17 H 4.860971 4.771482 2.468963 5.556515 5.927143 18 H 4.914867 5.511111 3.640538 4.932392 5.993890 19 O 6.341877 6.844921 5.009219 6.267949 7.348202 11 12 13 14 15 11 S 0.000000 12 O 1.599070 0.000000 13 C 2.828267 1.596743 0.000000 14 H 3.056310 2.139371 1.096283 0.000000 15 H 3.614508 2.099212 1.096112 1.817077 0.000000 16 C 2.081807 2.714782 2.762133 2.693052 3.848674 17 H 2.631405 3.651359 3.850232 3.734476 4.933796 18 H 2.547621 2.906418 2.693625 2.192570 3.755846 19 O 1.444862 2.726114 3.901043 3.780179 4.674069 16 17 18 19 16 C 0.000000 17 H 1.089348 0.000000 18 H 1.092871 1.766197 0.000000 19 O 2.768308 2.963210 2.896352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327010 0.7137302 0.6023646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2799090957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000036 -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) = -0.472594650610E-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=8.94D-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=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-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 0.002270187 0.002368888 0.001022129 2 6 -0.002021020 0.000941886 0.003362575 3 6 -0.000236923 -0.001401883 -0.008668185 4 6 -0.001865951 -0.002703544 -0.008953717 5 6 -0.003911811 0.000147970 0.004043587 6 6 0.000300142 -0.002554660 0.002257465 7 1 -0.000116882 -0.000053645 0.000039327 8 1 0.000067866 0.000023147 0.000099683 9 1 -0.000234007 -0.000042787 0.000189180 10 1 -0.000147912 0.000222152 0.000113239 11 16 0.026973232 -0.022255573 0.027335218 12 8 0.029009958 0.022819655 0.029036083 13 6 -0.031599217 -0.010843152 -0.028292379 14 1 0.001264473 0.000661016 0.000240754 15 1 -0.001243652 -0.000492240 -0.001431161 16 6 -0.019172366 0.008419511 -0.022766537 17 1 -0.001014936 0.000414597 -0.001692764 18 1 0.000892985 -0.000939128 0.000336032 19 8 0.000785832 0.005267788 0.003729472 ------------------------------------------------------------------- Cartesian Forces: Max 0.031599217 RMS 0.011349848 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 = 0.000007644 at pt 29 Maximum DWI gradient std dev = 0.002598598 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.96226 # 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 2.778834 -1.119673 -0.429771 2 6 0 1.598408 -1.542698 0.163741 3 6 0 0.649108 -0.596556 0.619688 4 6 0 0.935279 0.779318 0.486685 5 6 0 2.148160 1.196294 -0.103662 6 6 0 3.059237 0.254766 -0.565050 7 1 0 3.496697 -1.849826 -0.802942 8 1 0 1.382554 -2.604844 0.262288 9 1 0 2.352839 2.259931 -0.219104 10 1 0 3.986505 0.569198 -1.039540 11 16 0 -1.877552 -0.208185 -0.524992 12 8 0 -1.256842 1.276275 -0.389687 13 6 0 -0.212718 1.699346 0.682503 14 1 0 -0.736817 1.622502 1.644517 15 1 0 -0.036186 2.747902 0.406757 16 6 0 -0.713577 -0.989692 0.977716 17 1 0 -0.903226 -2.062281 1.033515 18 1 0 -1.125064 -0.532936 1.883115 19 8 0 -3.204997 -0.630318 -0.134888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387304 0.000000 3 C 2.431203 1.415713 0.000000 4 C 2.800848 2.436348 1.411600 0.000000 5 C 2.422353 2.806387 2.446365 1.411899 0.000000 6 C 1.409258 2.428175 2.817281 2.427446 1.389033 7 H 1.089820 2.152279 3.421012 3.890552 3.403879 8 H 2.152737 1.088329 2.167695 3.420960 3.894704 9 H 3.412854 3.895603 3.430129 2.167908 1.089286 10 H 2.163925 3.407491 3.905155 3.418112 2.156068 11 S 4.745714 3.786499 2.800916 3.148122 4.284441 12 O 4.693490 4.050351 2.856392 2.412548 3.417930 13 C 4.258333 3.749685 2.453132 1.484147 2.538674 14 H 4.917519 4.202911 2.809854 2.201690 3.400129 15 H 4.856156 4.597848 3.420580 2.196692 2.727524 16 C 3.767605 2.512697 1.462754 2.467638 3.759980 17 H 4.072749 2.699008 2.174705 3.428383 4.606782 18 H 4.575382 3.375377 2.178986 2.813724 4.201370 19 O 6.011045 4.898400 3.927423 4.417615 5.656305 6 7 8 9 10 6 C 0.000000 7 H 2.162700 0.000000 8 H 3.416595 2.484827 0.000000 9 H 2.153918 4.305738 4.983897 0.000000 10 H 1.088042 2.479430 4.306955 2.490092 0.000000 11 S 4.958609 5.626259 4.122144 4.907277 5.937697 12 O 4.438780 5.704333 4.738626 3.745193 5.330568 13 C 3.787993 5.344430 4.609504 2.776551 4.677194 14 H 4.600316 5.997479 4.926738 3.664065 5.533840 15 H 4.091672 5.923153 5.539458 2.517391 4.797976 16 C 4.261798 4.651557 2.741226 4.625509 5.346983 17 H 4.860579 4.772529 2.472642 5.554505 5.927201 18 H 4.911452 5.505432 3.634286 4.931048 5.990388 19 O 6.341060 6.844428 5.010203 6.264996 7.346764 11 12 13 14 15 11 S 0.000000 12 O 1.614686 0.000000 13 C 2.805065 1.555241 0.000000 14 H 3.059323 2.127976 1.098205 0.000000 15 H 3.605168 2.071233 1.098486 1.813687 0.000000 16 C 2.055169 2.701765 2.751169 2.696056 3.841154 17 H 2.610732 3.646437 3.840553 3.738802 4.927722 18 H 2.543752 2.907961 2.693868 2.203083 3.758881 19 O 1.446544 2.737760 3.879330 3.785947 4.663381 16 17 18 19 16 C 0.000000 17 H 1.090655 0.000000 18 H 1.094392 1.763499 0.000000 19 O 2.752129 2.951921 2.899645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427829 0.7159222 0.6031550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5648690222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.527721466356E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=7.71D-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=4.76D-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=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-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 0.001962074 0.001899843 0.001396540 2 6 -0.001705726 0.000535293 0.002953699 3 6 -0.001521225 -0.001599881 -0.008816385 4 6 -0.002804611 -0.002080192 -0.008917497 5 6 -0.003472031 0.000179979 0.003655620 6 6 0.000175965 -0.001939419 0.002511872 7 1 -0.000080745 -0.000042257 0.000085523 8 1 0.000096712 -0.000004951 0.000134073 9 1 -0.000203735 -0.000027110 0.000225903 10 1 -0.000131873 0.000211063 0.000154394 11 16 0.026857047 -0.021703024 0.026672189 12 8 0.022727782 0.020131522 0.024168178 13 6 -0.025666700 -0.008737061 -0.023612451 14 1 0.001053241 0.000581557 0.000041217 15 1 -0.000944122 -0.000349437 -0.001155201 16 6 -0.017314379 0.007503540 -0.021644399 17 1 -0.001026172 0.000365741 -0.001699373 18 1 0.000684874 -0.000858092 0.000076309 19 8 0.001313622 0.005932887 0.003769787 ------------------------------------------------------------------- Cartesian Forces: Max 0.026857047 RMS 0.010103442 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 = 0.002964591 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.23147 # 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 2.780049 -1.118533 -0.428682 2 6 0 1.597337 -1.542465 0.165584 3 6 0 0.647702 -0.597643 0.613635 4 6 0 0.933134 0.778034 0.480685 5 6 0 2.145955 1.196417 -0.101342 6 6 0 3.059311 0.253652 -0.563257 7 1 0 3.496241 -1.850104 -0.801998 8 1 0 1.383432 -2.605011 0.263541 9 1 0 2.351351 2.259785 -0.217103 10 1 0 3.985564 0.570834 -1.038079 11 16 0 -1.870771 -0.213614 -0.518359 12 8 0 -1.247106 1.285713 -0.378826 13 6 0 -0.227862 1.694339 0.668285 14 1 0 -0.729518 1.626826 1.644989 15 1 0 -0.042525 2.745559 0.398639 16 6 0 -0.724617 -0.985022 0.963498 17 1 0 -0.911381 -2.059596 1.019929 18 1 0 -1.120576 -0.539343 1.883274 19 8 0 -3.204189 -0.627116 -0.132944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389848 0.000000 3 C 2.429949 1.412531 0.000000 4 C 2.799109 2.434167 1.411252 0.000000 5 C 2.422441 2.806013 2.444300 1.408806 0.000000 6 C 1.406766 2.427883 2.815250 2.425988 1.391542 7 H 1.089721 2.153298 3.418603 3.888689 3.405214 8 H 2.153911 1.088281 2.166424 3.419783 3.894283 9 H 3.411977 3.895137 3.428912 2.166526 1.089192 10 H 2.163005 3.408587 3.903180 3.415685 2.157079 11 S 4.738887 3.776427 2.787759 3.137409 4.277404 12 O 4.690508 4.047942 2.849966 2.397904 3.405559 13 C 4.261821 3.749795 2.454136 1.490879 2.544653 14 H 4.914689 4.200869 2.812240 2.200105 3.391647 15 H 4.856191 4.596805 3.420473 2.197680 2.727502 16 C 3.773416 2.517713 1.468239 2.467714 3.759354 17 H 4.075626 2.700184 2.175574 3.427121 4.605016 18 H 4.571157 3.368050 2.177657 2.814331 4.197831 19 O 6.011660 4.897105 3.923687 4.412304 5.652461 6 7 8 9 10 6 C 0.000000 7 H 2.161873 0.000000 8 H 3.415278 2.483792 0.000000 9 H 2.155365 4.306282 4.983386 0.000000 10 H 1.088120 2.481151 4.307122 2.489420 0.000000 11 S 4.952380 5.618129 4.113391 4.902527 5.931453 12 O 4.432199 5.701909 4.740264 3.731469 5.322265 13 C 3.794440 5.347312 4.609176 2.784955 4.682616 14 H 4.595343 5.994483 4.927617 3.655103 5.526841 15 H 4.093437 5.923218 5.538972 2.519078 4.797821 16 C 4.264200 4.656284 2.749213 4.624302 5.349093 17 H 4.860451 4.773933 2.477047 5.552722 5.927446 18 H 4.907729 5.499434 3.627751 4.929602 5.986606 19 O 6.339744 6.843909 5.011540 6.261414 7.344855 11 12 13 14 15 11 S 0.000000 12 O 1.629850 0.000000 13 C 2.783444 1.517325 0.000000 14 H 3.061005 2.116620 1.100076 0.000000 15 H 3.597231 2.046122 1.100964 1.810224 0.000000 16 C 2.025991 2.689064 2.740966 2.699297 3.834260 17 H 2.587355 3.641472 3.831825 3.743458 4.922441 18 H 2.537072 2.909284 2.694897 2.214045 3.762567 19 O 1.448285 2.747644 3.858710 3.790158 4.653346 16 17 18 19 16 C 0.000000 17 H 1.092142 0.000000 18 H 1.096085 1.760766 0.000000 19 O 2.734696 2.939062 2.900739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530595 0.7182912 0.6039796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8604442185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000047 -0.000007 -0.000164 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) = -0.574478573341E-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=8.06D-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=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-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 0.001584191 0.001413241 0.001798036 2 6 -0.001408940 0.000136286 0.002422361 3 6 -0.002647795 -0.001610088 -0.008866538 4 6 -0.003474918 -0.001631296 -0.008610285 5 6 -0.002962173 0.000171779 0.003119294 6 6 0.000048908 -0.001296322 0.002728756 7 1 -0.000033565 -0.000025234 0.000148132 8 1 0.000117347 -0.000029837 0.000173720 9 1 -0.000165468 -0.000012804 0.000267298 10 1 -0.000103413 0.000189362 0.000206829 11 16 0.025841526 -0.020580895 0.024882829 12 8 0.014902881 0.016526352 0.017858338 13 6 -0.018363486 -0.005801652 -0.017494520 14 1 0.000826347 0.000483737 -0.000069967 15 1 -0.000603972 -0.000184272 -0.000843943 16 6 -0.014907957 0.006181185 -0.019754054 17 1 -0.000972834 0.000284715 -0.001626039 18 1 0.000471247 -0.000774512 -0.000147728 19 8 0.001852075 0.006560255 0.003807479 ------------------------------------------------------------------- Cartesian Forces: Max 0.025841526 RMS 0.008522824 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 = 0.000006458 at pt 29 Maximum DWI gradient std dev = 0.003695944 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 3.50046 # 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 2.781231 -1.117516 -0.426968 2 6 0 1.596228 -1.542499 0.167383 3 6 0 0.645090 -0.598947 0.606068 4 6 0 0.930013 0.776757 0.473567 5 6 0 2.143658 1.196549 -0.098956 6 6 0 3.059305 0.252792 -0.560850 7 1 0 3.496206 -1.850255 -0.800075 8 1 0 1.384675 -2.605448 0.265516 9 1 0 2.349916 2.259735 -0.214174 10 1 0 3.984750 0.572599 -1.035656 11 16 0 -1.862771 -0.219957 -0.510842 12 8 0 -1.240159 1.295053 -0.369481 13 6 0 -0.240364 1.690777 0.656013 14 1 0 -0.722571 1.631236 1.644777 15 1 0 -0.046984 2.744327 0.391686 16 6 0 -0.736154 -0.980493 0.947672 17 1 0 -0.920636 -2.057202 1.004126 18 1 0 -1.117041 -0.546543 1.881547 19 8 0 -3.202850 -0.622726 -0.130474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392156 0.000000 3 C 2.428822 1.409751 0.000000 4 C 2.797543 2.432394 1.411134 0.000000 5 C 2.422599 2.805887 2.442656 1.406038 0.000000 6 C 1.404634 2.427755 2.813466 2.424551 1.393711 7 H 1.089634 2.154206 3.416411 3.886992 3.406459 8 H 2.154958 1.088230 2.165411 3.418964 3.894108 9 H 3.411325 3.894948 3.428015 2.165256 1.089120 10 H 2.162279 3.409690 3.901424 3.413335 2.157855 11 S 4.730688 3.764809 2.771370 3.124442 4.269381 12 O 4.689923 4.047841 2.844837 2.385164 3.396043 13 C 4.264903 3.750454 2.455476 1.496162 2.549079 14 H 4.911660 4.199062 2.814806 2.198386 3.383021 15 H 4.856216 4.596448 3.420878 2.198308 2.726768 16 C 3.778943 2.522837 1.473128 2.467552 3.758758 17 H 4.078586 2.701789 2.176341 3.426036 4.603649 18 H 4.566375 3.360374 2.175937 2.814953 4.194391 19 O 6.011818 4.895493 3.917870 4.404994 5.647646 6 7 8 9 10 6 C 0.000000 7 H 2.161231 0.000000 8 H 3.414207 2.482813 0.000000 9 H 2.156673 4.306888 4.983151 0.000000 10 H 1.088193 2.482820 4.307369 2.488764 0.000000 11 S 4.944981 5.608936 4.103561 4.897307 5.924279 12 O 4.428129 5.701888 4.744142 3.720668 5.316522 13 C 3.799523 5.349865 4.609858 2.791144 4.686540 14 H 4.589934 5.991341 4.928726 3.645667 5.519449 15 H 4.094399 5.923232 5.539464 2.519330 4.796727 16 C 4.266397 4.660899 2.757487 4.623071 5.350946 17 H 4.860572 4.775611 2.482052 5.551280 5.927848 18 H 4.903683 5.492978 3.620667 4.928187 5.982543 19 O 6.337693 6.843431 5.013321 6.256899 7.342326 11 12 13 14 15 11 S 0.000000 12 O 1.644045 0.000000 13 C 2.764898 1.485876 0.000000 14 H 3.061645 2.106693 1.101691 0.000000 15 H 3.591464 2.025694 1.103282 1.807104 0.000000 16 C 1.993727 2.677130 2.732500 2.703196 3.828623 17 H 2.560902 3.636827 3.825089 3.748899 4.918641 18 H 2.527113 2.910973 2.697424 2.225845 3.767563 19 O 1.450074 2.754479 3.840206 3.792578 4.644263 16 17 18 19 16 C 0.000000 17 H 1.093858 0.000000 18 H 1.097957 1.757992 0.000000 19 O 2.715693 2.924643 2.899075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633204 0.7208729 0.6048365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1565695299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000036 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) = -0.611848759974E-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=1.95D-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=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 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 0.001180720 0.000955136 0.002196753 2 6 -0.001176176 -0.000211500 0.001779182 3 6 -0.003455021 -0.001463984 -0.008769575 4 6 -0.003786590 -0.001316448 -0.007997925 5 6 -0.002405394 0.000127054 0.002460274 6 6 -0.000047013 -0.000711616 0.002877325 7 1 0.000023465 -0.000005164 0.000228888 8 1 0.000124395 -0.000048284 0.000211002 9 1 -0.000120163 -0.000001529 0.000306674 10 1 -0.000060410 0.000155706 0.000268887 11 16 0.023728559 -0.018822744 0.021698950 12 8 0.006761441 0.012573803 0.011244539 13 6 -0.010907521 -0.002565847 -0.011027926 14 1 0.000612574 0.000384241 -0.000092152 15 1 -0.000276552 -0.000028016 -0.000537687 16 6 -0.011960594 0.004420762 -0.016961369 17 1 -0.000838346 0.000166848 -0.001457205 18 1 0.000282342 -0.000700123 -0.000300729 19 8 0.002320282 0.007091706 0.003872095 ------------------------------------------------------------------- Cartesian Forces: Max 0.023728559 RMS 0.006875713 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 = 0.000004917 at pt 33 Maximum DWI gradient std dev = 0.004427704 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 = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 3.76900 # 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 2.782343 -1.116668 -0.424333 2 6 0 1.595002 -1.542882 0.168950 3 6 0 0.641069 -0.600418 0.596501 4 6 0 0.925823 0.775423 0.465177 5 6 0 2.141302 1.196660 -0.096634 6 6 0 3.059235 0.252243 -0.557618 7 1 0 3.496953 -1.850195 -0.796408 8 1 0 1.386263 -2.606205 0.268467 9 1 0 2.348679 2.259789 -0.209951 10 1 0 3.984353 0.574369 -1.031656 11 16 0 -1.853514 -0.227307 -0.502726 12 8 0 -1.237428 1.304011 -0.362404 13 6 0 -0.249040 1.689499 0.646737 14 1 0 -0.716003 1.635760 1.644372 15 1 0 -0.048934 2.744611 0.386313 16 6 0 -0.747612 -0.976788 0.930739 17 1 0 -0.930272 -2.055797 0.986506 18 1 0 -1.114556 -0.555011 1.877985 19 8 0 -3.200798 -0.616656 -0.127196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394067 0.000000 3 C 2.427689 1.407490 0.000000 4 C 2.796052 2.431068 1.411123 0.000000 5 C 2.422768 2.806077 2.441439 1.403731 0.000000 6 C 1.402979 2.427829 2.811859 2.423071 1.395360 7 H 1.089573 2.154943 3.414413 3.885380 3.407462 8 H 2.155860 1.088178 2.164741 3.418495 3.894247 9 H 3.410936 3.895113 3.427401 2.164176 1.089077 10 H 2.161776 3.410749 3.899817 3.411090 2.158320 11 S 4.721047 3.751553 2.751446 3.109183 4.260416 12 O 4.692769 4.050901 2.841672 2.375700 3.390866 13 C 4.267440 3.751941 2.457343 1.499600 2.551318 14 H 4.908546 4.197783 2.817830 2.196878 3.374627 15 H 4.856207 4.596995 3.421914 2.198652 2.725165 16 C 3.783698 2.527573 1.477093 2.467261 3.758350 17 H 4.081170 2.703422 2.177004 3.425301 4.602851 18 H 4.560916 3.352371 2.174047 2.815889 4.191430 19 O 6.011346 4.893393 3.909468 4.395201 5.641549 6 7 8 9 10 6 C 0.000000 7 H 2.160755 0.000000 8 H 3.413499 2.482041 0.000000 9 H 2.157777 4.307485 4.983274 0.000000 10 H 1.088265 2.484233 4.307719 2.488225 0.000000 11 S 4.936404 5.598885 4.092682 4.891809 5.916345 12 O 4.427825 5.705413 4.750951 3.714420 5.314816 13 C 3.802743 5.352062 4.611982 2.794153 4.688510 14 H 4.584245 5.988179 4.930203 3.635960 5.511898 15 H 4.094339 5.923207 5.541201 2.517763 4.794578 16 C 4.268232 4.664998 2.765325 4.622080 5.352436 17 H 4.860816 4.777173 2.486939 5.550434 5.928262 18 H 4.899424 5.485973 3.612761 4.927126 5.978326 19 O 6.334687 6.843196 5.015574 6.251198 7.339140 11 12 13 14 15 11 S 0.000000 12 O 1.656559 0.000000 13 C 2.751318 1.464199 0.000000 14 H 3.061859 2.099784 1.102823 0.000000 15 H 3.588760 2.012069 1.105045 1.804784 0.000000 16 C 1.959481 2.667243 2.727328 2.708446 3.825358 17 H 2.532502 3.633485 3.821880 3.755835 4.917409 18 H 2.514207 2.913830 2.702391 2.238950 3.774671 19 O 1.451823 2.756648 3.824944 3.792893 4.636384 16 17 18 19 16 C 0.000000 17 H 1.095781 0.000000 18 H 1.099918 1.755293 0.000000 19 O 2.695746 2.909768 2.894298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729080 0.7236280 0.6056904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4309651025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.640667551028E-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=5.60D-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=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 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 0.000838295 0.000576029 0.002527654 2 6 -0.001036248 -0.000457182 0.001063474 3 6 -0.003738743 -0.001218962 -0.008406737 4 6 -0.003726553 -0.001051320 -0.007120316 5 6 -0.001867250 0.000066209 0.001756065 6 6 -0.000064615 -0.000292855 0.002927116 7 1 0.000084897 0.000012127 0.000321636 8 1 0.000113123 -0.000056843 0.000229509 9 1 -0.000072993 0.000004309 0.000328713 10 1 -0.000004766 0.000112169 0.000333762 11 16 0.020464913 -0.016361072 0.017090554 12 8 0.000264083 0.009132707 0.006144277 13 6 -0.005172144 0.000026536 -0.005961554 14 1 0.000441382 0.000303408 -0.000063757 15 1 -0.000040446 0.000078001 -0.000303843 16 6 -0.008623977 0.002302183 -0.013294124 17 1 -0.000622486 0.000019861 -0.001194745 18 1 0.000155967 -0.000642418 -0.000345688 19 8 0.002607560 0.007447112 0.003968005 ------------------------------------------------------------------- Cartesian Forces: Max 0.020464913 RMS 0.005423460 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 = 0.000002988 at pt 33 Maximum DWI gradient std dev = 0.004152717 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.03714 # 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 2.783410 -1.116039 -0.420546 2 6 0 1.593577 -1.543650 0.169943 3 6 0 0.635881 -0.601951 0.584924 4 6 0 0.920684 0.774087 0.455663 5 6 0 2.138953 1.196726 -0.094600 6 6 0 3.059199 0.251971 -0.553428 7 1 0 3.498943 -1.849897 -0.790109 8 1 0 1.387976 -2.607264 0.272291 9 1 0 2.347828 2.259917 -0.204400 10 1 0 3.984823 0.575896 -1.025413 11 16 0 -1.843512 -0.235338 -0.494953 12 8 0 -1.239418 1.312437 -0.357404 13 6 0 -0.253991 1.690648 0.640358 14 1 0 -0.709765 1.640494 1.644043 15 1 0 -0.048573 2.746373 0.382274 16 6 0 -0.757635 -0.975098 0.914436 17 1 0 -0.938580 -2.056459 0.968707 18 1 0 -1.112702 -0.565189 1.873464 19 8 0 -3.197980 -0.608531 -0.122848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395432 0.000000 3 C 2.426342 1.405770 0.000000 4 C 2.794650 2.430293 1.411134 0.000000 5 C 2.422901 2.806613 2.440536 1.401996 0.000000 6 C 1.401845 2.428079 2.810249 2.421594 1.396402 7 H 1.089546 2.155436 3.412508 3.883897 3.408110 8 H 2.156620 1.088128 2.164410 3.418409 3.894729 9 H 3.410796 3.895658 3.426964 2.163358 1.089064 10 H 2.161458 3.411657 3.898194 3.409078 2.158490 11 S 4.710581 3.737292 2.729089 3.092472 4.251013 12 O 4.699429 4.057239 2.840706 2.370008 3.390553 13 C 4.269521 3.754394 2.459868 1.501352 2.551529 14 H 4.905433 4.197277 2.821534 2.195740 3.366750 15 H 4.856220 4.598482 3.423568 2.198808 2.722882 16 C 3.786957 2.530952 1.479765 2.467159 3.758350 17 H 4.082600 2.704222 2.177570 3.425211 4.602721 18 H 4.554734 3.344147 2.172379 2.817530 4.189377 19 O 6.010259 4.890725 3.898650 4.382886 5.634057 6 7 8 9 10 6 C 0.000000 7 H 2.160379 0.000000 8 H 3.413213 2.481628 0.000000 9 H 2.158638 4.307980 4.983774 0.000000 10 H 1.088336 2.485139 4.308150 2.487919 0.000000 11 S 4.927217 5.588895 4.081325 4.886517 5.908381 12 O 4.431831 5.713113 4.760649 3.713417 5.318028 13 C 3.804227 5.354083 4.615580 2.794127 4.688817 14 H 4.578424 5.985077 4.932107 3.626197 5.504409 15 H 4.093389 5.923263 5.544114 2.514670 4.791747 16 C 4.269490 4.667891 2.771275 4.621798 5.353457 17 H 4.860862 4.777836 2.490230 5.550474 5.928381 18 H 4.895132 5.478354 3.603779 4.926866 5.974138 19 O 6.330731 6.843610 5.018173 6.244248 7.335539 11 12 13 14 15 11 S 0.000000 12 O 1.667170 0.000000 13 C 2.743160 1.452459 0.000000 14 H 3.062585 2.096173 1.103462 0.000000 15 H 3.589140 2.005344 1.106056 1.803387 0.000000 16 C 1.926850 2.661299 2.726716 2.715868 3.825613 17 H 2.505532 3.632979 3.823256 3.765089 4.919676 18 H 2.500457 2.918614 2.710486 2.253892 3.784503 19 O 1.453382 2.753380 3.812581 3.790940 4.629178 16 17 18 19 16 C 0.000000 17 H 1.097738 0.000000 18 H 1.101741 1.752938 0.000000 19 O 2.676866 2.897046 2.887130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809675 0.7264193 0.6064750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6603981937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000044 -0.000034 -0.000058 Rot= 1.000000 -0.000065 0.000056 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) = -0.662868314921E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=8.47D-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=1.67D-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 0.000663912 0.000299404 0.002706548 2 6 -0.000945402 -0.000576672 0.000357402 3 6 -0.003407315 -0.000957994 -0.007637907 4 6 -0.003399291 -0.000777949 -0.006144580 5 6 -0.001440204 0.000017006 0.001119768 6 6 0.000022988 -0.000093086 0.002885724 7 1 0.000140411 0.000021026 0.000405560 8 1 0.000085126 -0.000054977 0.000209718 9 1 -0.000035264 0.000003183 0.000314986 10 1 0.000052966 0.000068277 0.000390275 11 16 0.016426858 -0.013338222 0.011720010 12 8 -0.003411628 0.006691989 0.003560689 13 6 -0.002187861 0.001312560 -0.003276124 14 1 0.000327330 0.000250713 -0.000039883 15 1 0.000059650 0.000117792 -0.000192003 16 6 -0.005334766 0.000164833 -0.009249441 17 1 -0.000366106 -0.000122684 -0.000883808 18 1 0.000112093 -0.000597186 -0.000284758 19 8 0.002636503 0.007571988 0.004037822 ------------------------------------------------------------------- Cartesian Forces: Max 0.016426858 RMS 0.004209101 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 = 0.000001732 at pt 33 Maximum DWI gradient std dev = 0.003464222 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.30539 # 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 2.784671 -1.115657 -0.415526 2 6 0 1.591961 -1.544770 0.169993 3 6 0 0.630251 -0.603491 0.571878 4 6 0 0.914800 0.772862 0.445177 5 6 0 2.136586 1.196742 -0.093048 6 6 0 3.059408 0.251827 -0.548160 7 1 0 3.502617 -1.849443 -0.780535 8 1 0 1.389480 -2.608553 0.276266 9 1 0 2.347367 2.260044 -0.198052 10 1 0 3.986616 0.577015 -1.016320 11 16 0 -1.833514 -0.243487 -0.488613 12 8 0 -1.245427 1.320460 -0.353183 13 6 0 -0.256891 1.693385 0.635376 14 1 0 -0.703594 1.645642 1.643652 15 1 0 -0.047169 2.749016 0.378273 16 6 0 -0.764895 -0.976494 0.900677 17 1 0 -0.943777 -2.060066 0.952568 18 1 0 -1.110452 -0.577423 1.869376 19 8 0 -3.194511 -0.598066 -0.117226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396255 0.000000 3 C 2.424625 1.404423 0.000000 4 C 2.793516 2.430162 1.411159 0.000000 5 C 2.423055 2.807435 2.439674 1.400757 0.000000 6 C 1.401102 2.428355 2.808356 2.420235 1.396994 7 H 1.089551 2.155675 3.410558 3.882738 3.408508 8 H 2.157284 1.088084 2.164275 3.418745 3.895488 9 H 3.410849 3.896499 3.426531 2.162800 1.089067 10 H 2.161195 3.412284 3.896300 3.407401 2.158496 11 S 4.700389 3.723034 2.706359 3.075412 4.241748 12 O 4.709591 4.066205 2.841741 2.367240 3.394258 13 C 4.271559 3.757723 2.463066 1.502132 2.550684 14 H 4.902345 4.197615 2.826029 2.194832 3.359206 15 H 4.856453 4.600731 3.425739 2.198874 2.720383 16 C 3.788295 2.532115 1.481105 2.467611 3.758861 17 H 4.082269 2.703317 2.178095 3.425965 4.603124 18 H 4.547797 3.335671 2.171227 2.820152 4.188320 19 O 6.008952 4.887644 3.886348 4.368316 5.625168 6 7 8 9 10 6 C 0.000000 7 H 2.160040 0.000000 8 H 3.413226 2.481618 0.000000 9 H 2.159285 4.308338 4.984552 0.000000 10 H 1.088409 2.485467 4.308565 2.487828 0.000000 11 S 4.918290 5.580199 4.070168 4.881789 5.901323 12 O 4.439775 5.724932 4.772429 3.716861 5.326043 13 C 3.804824 5.356337 4.620191 2.792466 4.688468 14 H 4.572412 5.982016 4.934458 3.616315 5.496862 15 H 4.092072 5.923652 5.547784 2.510986 4.788936 16 C 4.270035 4.669066 2.773957 4.622614 5.353982 17 H 4.860301 4.776864 2.490444 5.551478 5.927857 18 H 4.890794 5.469961 3.593487 4.927676 5.969930 19 O 6.326099 6.845251 5.020943 6.236004 7.331969 11 12 13 14 15 11 S 0.000000 12 O 1.676340 0.000000 13 C 2.738715 1.446902 0.000000 14 H 3.064650 2.094439 1.103831 0.000000 15 H 3.591322 2.002904 1.106545 1.802641 0.000000 16 C 1.899835 2.660653 2.730697 2.726053 3.829813 17 H 2.483665 3.636472 3.828945 3.777242 4.925545 18 H 2.488864 2.925738 2.721744 2.271233 3.797256 19 O 1.454637 2.745058 3.800890 3.786764 4.621065 16 17 18 19 16 C 0.000000 17 H 1.099463 0.000000 18 H 1.103198 1.751156 0.000000 19 O 2.661272 2.889240 2.879291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871530 0.7290869 0.6071251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8369939182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.680118002078E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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= 15 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-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 0.000702317 0.000106506 0.002691530 2 6 -0.000791973 -0.000596235 -0.000247551 3 6 -0.002632514 -0.000755867 -0.006443524 4 6 -0.002943811 -0.000529976 -0.005226077 5 6 -0.001151669 -0.000015968 0.000600425 6 6 0.000198184 -0.000045819 0.002799910 7 1 0.000181279 0.000023169 0.000454156 8 1 0.000051168 -0.000047644 0.000146481 9 1 -0.000017460 -0.000002615 0.000259242 10 1 0.000099862 0.000036449 0.000429954 11 16 0.012301260 -0.010173241 0.006775489 12 8 -0.004910228 0.004965635 0.002726005 13 6 -0.001180898 0.001511254 -0.002291587 14 1 0.000257686 0.000214002 -0.000038652 15 1 0.000057733 0.000108525 -0.000178473 16 6 -0.002629612 -0.001494108 -0.005665843 17 1 -0.000136552 -0.000218944 -0.000596026 18 1 0.000123700 -0.000548128 -0.000180214 19 8 0.002421528 0.007463006 0.003984755 ------------------------------------------------------------------- Cartesian Forces: Max 0.012301260 RMS 0.003216296 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.003493491 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 = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 4.57368 # 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 2.786574 -1.115534 -0.409415 2 6 0 1.590419 -1.546168 0.168857 3 6 0 0.625113 -0.605082 0.558477 4 6 0 0.908464 0.771786 0.433932 5 6 0 2.134139 1.196693 -0.092169 6 6 0 3.060153 0.251688 -0.541708 7 1 0 3.508269 -1.848925 -0.767822 8 1 0 1.390540 -2.610001 0.279114 9 1 0 2.346977 2.260084 -0.192053 10 1 0 3.990042 0.577821 -1.004037 11 16 0 -1.824275 -0.251151 -0.484356 12 8 0 -1.254555 1.327927 -0.348635 13 6 0 -0.259334 1.696577 0.630424 14 1 0 -0.697304 1.651158 1.642946 15 1 0 -0.046135 2.751716 0.372908 16 6 0 -0.768784 -0.981177 0.890431 17 1 0 -0.945050 -2.066613 0.939139 18 1 0 -1.107002 -0.591463 1.866597 19 8 0 -3.190699 -0.585211 -0.110350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396650 0.000000 3 C 2.422662 1.403304 0.000000 4 C 2.792939 2.430686 1.411228 0.000000 5 C 2.423367 2.808389 2.438625 1.399860 0.000000 6 C 1.400587 2.428437 2.806044 2.419120 1.397362 7 H 1.089569 2.155732 3.408636 3.882180 3.408889 8 H 2.157873 1.088049 2.164167 3.419481 3.896371 9 H 3.411054 3.897459 3.425972 2.162454 1.089072 10 H 2.160870 3.412506 3.894028 3.406097 2.158444 11 S 4.691770 3.709971 2.685567 3.059005 4.233096 12 O 4.722808 4.077020 2.844737 2.366507 3.400918 13 C 4.273966 3.761652 2.466791 1.502531 2.549655 14 H 4.899406 4.198751 2.831162 2.193969 3.351751 15 H 4.857149 4.603450 3.428280 2.198888 2.718086 16 C 3.787905 2.530953 1.481415 2.468690 3.759732 17 H 4.080217 2.700518 2.178621 3.427427 4.603712 18 H 4.540355 3.327141 2.170619 2.823664 4.187990 19 O 6.008201 4.884719 3.874035 4.352105 5.615106 6 7 8 9 10 6 C 0.000000 7 H 2.159748 0.000000 8 H 3.413301 2.481953 0.000000 9 H 2.159753 4.308604 4.985429 0.000000 10 H 1.088487 2.485357 4.308840 2.487768 0.000000 11 S 4.910578 5.573980 4.059814 4.877610 5.896062 12 O 4.451098 5.740435 4.785172 3.723502 5.338352 13 C 3.805337 5.359152 4.625161 2.790495 4.688312 14 H 4.566149 5.979066 4.937267 3.606336 5.489060 15 H 4.090927 5.924605 5.551652 2.507562 4.786702 16 C 4.269864 4.668616 2.772987 4.624447 5.354055 17 H 4.858918 4.774217 2.487143 5.553138 5.926558 18 H 4.886310 5.460962 3.582222 4.929435 5.965536 19 O 6.321362 6.848752 5.023863 6.226414 7.329008 11 12 13 14 15 11 S 0.000000 12 O 1.684187 0.000000 13 C 2.735949 1.443927 0.000000 14 H 3.068266 2.093181 1.104121 0.000000 15 H 3.593591 2.002019 1.106837 1.802289 0.000000 16 C 1.880701 2.665186 2.738158 2.738718 3.837257 17 H 2.468861 3.643769 3.837592 3.791905 4.934062 18 H 2.481385 2.934805 2.735286 2.290681 3.812269 19 O 1.455538 2.732312 3.787902 3.780531 4.610521 16 17 18 19 16 C 0.000000 17 H 1.100734 0.000000 18 H 1.104160 1.749993 0.000000 19 O 2.650288 2.887719 2.872308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917954 0.7314287 0.6075694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9618467241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000213 -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) = -0.693742565915E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=5.80D-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=9.92D-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=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898175 -0.000014681 0.002514236 2 6 -0.000512474 -0.000559856 -0.000668931 3 6 -0.001745358 -0.000646140 -0.005041361 4 6 -0.002448386 -0.000379856 -0.004405379 5 6 -0.000958415 -0.000049942 0.000185144 6 6 0.000422648 -0.000039636 0.002699270 7 1 0.000203879 0.000025097 0.000454194 8 1 0.000026417 -0.000041965 0.000059146 9 1 -0.000021173 -0.000007999 0.000173918 10 1 0.000129444 0.000022692 0.000449322 11 16 0.008720370 -0.007392827 0.003264403 12 8 -0.005303017 0.003575079 0.002498365 13 6 -0.000966962 0.001187183 -0.001982217 14 1 0.000211791 0.000177280 -0.000048514 15 1 0.000017371 0.000074596 -0.000199895 16 6 -0.000860556 -0.002329879 -0.003225302 17 1 0.000014421 -0.000250058 -0.000387840 18 1 0.000140289 -0.000480540 -0.000097940 19 8 0.002031535 0.007131453 0.003759381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008720370 RMS 0.002487032 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 = 0.000000437 at pt 33 Maximum DWI gradient std dev = 0.003270110 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 = 0.26833 NET REACTION COORDINATE UP TO THIS POINT = 4.84201 # 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 2.789560 -1.115613 -0.402560 2 6 0 1.589434 -1.547741 0.166592 3 6 0 0.621175 -0.606845 0.545928 4 6 0 0.902096 0.770728 0.422362 5 6 0 2.131617 1.196533 -0.092137 6 6 0 3.061730 0.251567 -0.534110 7 1 0 3.515862 -1.848314 -0.753028 8 1 0 1.391299 -2.611582 0.279688 9 1 0 2.346108 2.259990 -0.187766 10 1 0 3.995155 0.578649 -0.988771 11 16 0 -1.816373 -0.257916 -0.482030 12 8 0 -1.265948 1.334370 -0.343457 13 6 0 -0.262010 1.699319 0.624961 14 1 0 -0.690932 1.656603 1.641779 15 1 0 -0.046225 2.753758 0.365649 16 6 0 -0.769775 -0.988155 0.883138 17 1 0 -0.943065 -2.075026 0.928193 18 1 0 -1.102451 -0.606255 1.864884 19 8 0 -3.187013 -0.570383 -0.102552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.420820 1.402394 0.000000 4 C 2.793081 2.431697 1.411344 0.000000 5 C 2.423896 2.809260 2.437363 1.399193 0.000000 6 C 1.400201 2.428198 2.803509 2.418344 1.397645 7 H 1.089584 2.155729 3.407015 3.882357 3.409399 8 H 2.158361 1.088029 2.164012 3.420482 3.897188 9 H 3.411375 3.898325 3.425265 2.162250 1.089078 10 H 2.160469 3.412314 3.891586 3.405173 2.158357 11 S 4.685785 3.699173 2.668349 3.044028 4.225407 12 O 4.738466 4.089000 2.849659 2.367400 3.409635 13 C 4.276882 3.765812 2.470759 1.502820 2.548818 14 H 4.896767 4.200484 2.836496 2.193055 3.344385 15 H 4.858380 4.606289 3.430973 2.198849 2.716158 16 C 3.786573 2.528328 1.481165 2.470048 3.760599 17 H 4.077237 2.696593 2.179111 3.429111 4.604111 18 H 4.533045 3.319162 2.170376 2.827572 4.187980 19 O 6.008886 4.882839 3.863179 4.335311 5.604456 6 7 8 9 10 6 C 0.000000 7 H 2.159551 0.000000 8 H 3.413243 2.482509 0.000000 9 H 2.160054 4.308828 4.986220 0.000000 10 H 1.088569 2.485044 4.308901 2.487543 0.000000 11 S 4.904913 5.570954 4.050817 4.873673 5.893258 12 O 4.465155 5.758726 4.797897 3.732018 5.354134 13 C 3.806137 5.362543 4.629958 2.788756 4.688655 14 H 4.559725 5.976342 4.940484 3.596515 5.480984 15 H 4.090221 5.926126 5.555245 2.504662 4.785217 16 C 4.269184 4.667290 2.769460 4.626663 5.353828 17 H 4.856927 4.770737 2.481472 5.554852 5.924758 18 H 4.881745 5.452063 3.571130 4.931662 5.960951 19 O 6.317328 6.854543 5.027280 6.215601 7.327291 11 12 13 14 15 11 S 0.000000 12 O 1.690428 0.000000 13 C 2.733540 1.441844 0.000000 14 H 3.072876 2.091803 1.104408 0.000000 15 H 3.594742 2.001304 1.107091 1.802195 0.000000 16 C 1.868770 2.672985 2.747180 2.752544 3.846198 17 H 2.460342 3.653126 3.847267 3.807602 4.943474 18 H 2.477707 2.944407 2.749440 2.310769 3.827925 19 O 1.456123 2.715992 3.773124 3.772609 4.597138 16 17 18 19 16 C 0.000000 17 H 1.101521 0.000000 18 H 1.104693 1.749309 0.000000 19 O 2.643701 2.891658 2.866616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958297 0.7332445 0.6077423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0426460478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000278 -0.000172 0.000133 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) = -0.704839196964E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 0.001134831 -0.000058530 0.002262842 2 6 -0.000159423 -0.000499660 -0.000872468 3 6 -0.001010079 -0.000610793 -0.003775197 4 6 -0.001963754 -0.000341128 -0.003676025 5 6 -0.000805656 -0.000091695 -0.000132927 6 6 0.000650936 -0.000007983 0.002575003 7 1 0.000210837 0.000029433 0.000417673 8 1 0.000019994 -0.000039914 -0.000019375 9 1 -0.000037059 -0.000009682 0.000083800 10 1 0.000142860 0.000023281 0.000448183 11 16 0.005919701 -0.005292359 0.001347109 12 8 -0.005153212 0.002437347 0.002320733 13 6 -0.000907010 0.000744729 -0.001822802 14 1 0.000177884 0.000137479 -0.000059361 15 1 -0.000018345 0.000036461 -0.000212847 16 6 0.000029991 -0.002429369 -0.001963966 17 1 0.000081711 -0.000232803 -0.000267905 18 1 0.000137481 -0.000399066 -0.000059271 19 8 0.001548312 0.006604251 0.003406800 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604251 RMS 0.001982400 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 = 0.003182318 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 = 0.26864 NET REACTION COORDINATE UP TO THIS POINT = 5.11065 # 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 2.793885 -1.115738 -0.395211 2 6 0 1.589431 -1.549401 0.163527 3 6 0 0.618598 -0.608913 0.534673 4 6 0 0.896059 0.769474 0.410833 5 6 0 2.129090 1.196225 -0.093004 6 6 0 3.064349 0.251589 -0.525503 7 1 0 3.525189 -1.847471 -0.737200 8 1 0 1.392275 -2.613303 0.277750 9 1 0 2.344338 2.259777 -0.185996 10 1 0 4.001837 0.579871 -0.971040 11 16 0 -1.810076 -0.263730 -0.480953 12 8 0 -1.278755 1.339515 -0.337805 13 6 0 -0.264948 1.701158 0.618955 14 1 0 -0.684520 1.661518 1.640119 15 1 0 -0.047402 2.754790 0.356780 16 6 0 -0.768941 -0.996092 0.877355 17 1 0 -0.939246 -2.084038 0.918614 18 1 0 -1.097332 -0.620782 1.863403 19 8 0 -3.183914 -0.554183 -0.094183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419386 1.401707 0.000000 4 C 2.793828 2.432921 1.411478 0.000000 5 C 2.424552 2.809893 2.435998 1.398690 0.000000 6 C 1.399897 2.427696 2.801095 2.417935 1.397891 7 H 1.089585 2.155763 3.405871 3.883131 3.410010 8 H 2.158723 1.088028 2.163831 3.421567 3.897802 9 H 3.411740 3.898960 3.424460 2.162110 1.089093 10 H 2.160051 3.411853 3.889304 3.404611 2.158244 11 S 4.682918 3.691199 2.655015 3.030835 4.218886 12 O 4.755834 4.101665 2.856140 2.369646 3.419630 13 C 4.280175 3.769917 2.474709 1.503093 2.548188 14 H 4.894386 4.202520 2.841652 2.192058 3.337156 15 H 4.859978 4.608972 3.433613 2.198754 2.714507 16 C 3.785164 2.525395 1.480743 2.471253 3.761174 17 H 4.074310 2.692620 2.179514 3.430556 4.604148 18 H 4.526355 3.312191 2.170272 2.831321 4.187940 19 O 6.011659 4.882796 3.854549 4.318946 5.593920 6 7 8 9 10 6 C 0.000000 7 H 2.159455 0.000000 8 H 3.413012 2.483132 0.000000 9 H 2.160208 4.309028 4.986822 0.000000 10 H 1.088649 2.484727 4.308787 2.487103 0.000000 11 S 4.901791 5.571261 4.043659 4.869727 5.893232 12 O 4.481223 5.778778 4.810205 3.741221 5.372401 13 C 3.807263 5.366290 4.634370 2.787181 4.689438 14 H 4.553222 5.973801 4.944009 3.587003 5.472664 15 H 4.089918 5.927985 5.558357 2.502012 4.784319 16 C 4.268351 4.665960 2.765095 4.628596 5.353554 17 H 4.854832 4.767479 2.475241 5.556151 5.922964 18 H 4.877242 5.443859 3.561261 4.933838 5.956270 19 O 6.314752 6.862807 5.031880 6.203900 7.327344 11 12 13 14 15 11 S 0.000000 12 O 1.695048 0.000000 13 C 2.730935 1.440132 0.000000 14 H 3.077728 2.090212 1.104711 0.000000 15 H 3.594479 2.000420 1.107340 1.802255 0.000000 16 C 1.861536 2.681712 2.756073 2.766194 3.854962 17 H 2.455739 3.662590 3.856447 3.822911 4.952302 18 H 2.476186 2.953133 2.762774 2.330057 3.842753 19 O 1.456497 2.697234 3.757059 3.763523 4.581525 16 17 18 19 16 C 0.000000 17 H 1.101968 0.000000 18 H 1.104984 1.748924 0.000000 19 O 2.640315 2.899094 2.861888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002925 0.7344286 0.6076019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0908274070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.714098822945E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.56D-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=8.92D-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 0.001321961 -0.000035768 0.002018490 2 6 0.000175410 -0.000429776 -0.000897213 3 6 -0.000503326 -0.000608246 -0.002840069 4 6 -0.001521156 -0.000364642 -0.003047346 5 6 -0.000657385 -0.000127438 -0.000347153 6 6 0.000837199 0.000056217 0.002409242 7 1 0.000208207 0.000034952 0.000369152 8 1 0.000029280 -0.000037858 -0.000068226 9 1 -0.000052325 -0.000008872 0.000010893 10 1 0.000143853 0.000030310 0.000429138 11 16 0.003755545 -0.003805340 0.000506240 12 8 -0.004671690 0.001573172 0.002079485 13 6 -0.000812710 0.000362011 -0.001663823 14 1 0.000151941 0.000099674 -0.000066908 15 1 -0.000036291 0.000005042 -0.000207534 16 6 0.000370118 -0.002154477 -0.001438666 17 1 0.000095733 -0.000196347 -0.000207453 18 1 0.000122806 -0.000320425 -0.000050062 19 8 0.001042829 0.005927811 0.003011813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005927811 RMS 0.001612471 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 = 0.003656247 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.37955 # 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 2.799627 -1.115716 -0.387393 2 6 0 1.590640 -1.551079 0.160045 3 6 0 0.617191 -0.611370 0.524417 4 6 0 0.890580 0.767860 0.399477 5 6 0 2.126683 1.195778 -0.094680 6 6 0 3.068095 0.251905 -0.516052 7 1 0 3.536114 -1.846241 -0.720713 8 1 0 1.394071 -2.615147 0.273867 9 1 0 2.341607 2.259507 -0.186757 10 1 0 4.009898 0.581738 -0.951403 11 16 0 -1.805551 -0.268698 -0.480489 12 8 0 -1.292154 1.343367 -0.331932 13 6 0 -0.267917 1.701995 0.612524 14 1 0 -0.677995 1.665644 1.637998 15 1 0 -0.049241 2.754769 0.346844 16 6 0 -0.767174 -1.004150 0.871862 17 1 0 -0.934723 -2.092921 0.909315 18 1 0 -1.091948 -0.634621 1.861507 19 8 0 -3.181769 -0.537181 -0.085427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418427 1.401222 0.000000 4 C 2.794903 2.434110 1.411604 0.000000 5 C 2.425188 2.810241 2.434672 1.398304 0.000000 6 C 1.399648 2.427083 2.799062 2.417845 1.398108 7 H 1.089579 2.155858 3.405197 3.884224 3.410614 8 H 2.158969 1.088042 2.163664 3.422575 3.898166 9 H 3.412062 3.899332 3.423640 2.161980 1.089123 10 H 2.159679 3.411310 3.887417 3.404359 2.158128 11 S 4.683350 3.686312 2.645173 3.019589 4.213787 12 O 4.774185 4.114652 2.863552 2.372867 3.430237 13 C 4.283591 3.773786 2.478475 1.503367 2.547647 14 H 4.892038 4.204564 2.846465 2.190977 3.330041 15 H 4.861667 4.611337 3.436067 2.198600 2.712940 16 C 3.784209 2.522915 1.480358 2.472108 3.761422 17 H 4.072070 2.689322 2.179812 3.431579 4.603885 18 H 4.520327 3.306228 2.170140 2.834591 4.187674 19 O 6.016892 4.885093 3.848313 4.303754 5.584165 6 7 8 9 10 6 C 0.000000 7 H 2.159431 0.000000 8 H 3.412669 2.483698 0.000000 9 H 2.160251 4.309190 4.987208 0.000000 10 H 1.088721 2.484506 4.308586 2.486521 0.000000 11 S 4.901501 5.574920 4.038868 4.865904 5.896138 12 O 4.498551 5.799735 4.822098 3.750282 5.392178 13 C 3.808598 5.370116 4.638384 2.785550 4.690474 14 H 4.546623 5.971229 4.947675 3.577765 5.464082 15 H 4.089829 5.929902 5.560978 2.499234 4.783735 16 C 4.267700 4.665158 2.761139 4.629973 5.353480 17 H 4.853084 4.765105 2.469776 5.556918 5.921600 18 H 4.872850 5.436436 3.552938 4.935652 5.951540 19 O 6.314182 6.873658 5.038387 6.191883 7.329527 11 12 13 14 15 11 S 0.000000 12 O 1.698352 0.000000 13 C 2.728118 1.438636 0.000000 14 H 3.082378 2.088464 1.105026 0.000000 15 H 3.593112 1.999406 1.107582 1.802388 0.000000 16 C 1.856871 2.689900 2.764007 2.778978 3.862712 17 H 2.453097 3.671039 3.864467 3.837148 4.959894 18 H 2.475495 2.960354 2.774664 2.347879 3.856087 19 O 1.456755 2.677288 3.740532 3.753867 4.564704 16 17 18 19 16 C 0.000000 17 H 1.102224 0.000000 18 H 1.105182 1.748722 0.000000 19 O 2.639078 2.908446 2.857866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058213 0.7349446 0.6071164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139671807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000355 -0.000193 0.000072 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) = -0.721896269851E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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 0.001428578 0.000023450 0.001817717 2 6 0.000439439 -0.000355700 -0.000813351 3 6 -0.000191640 -0.000605436 -0.002229194 4 6 -0.001136422 -0.000398733 -0.002530746 5 6 -0.000500356 -0.000143554 -0.000459391 6 6 0.000953959 0.000133755 0.002200349 7 1 0.000200208 0.000040637 0.000325924 8 1 0.000045919 -0.000033628 -0.000086515 9 1 -0.000059278 -0.000007878 -0.000035011 10 1 0.000135709 0.000037807 0.000396432 11 16 0.002035328 -0.002731295 0.000210862 12 8 -0.003988125 0.000957155 0.001785852 13 6 -0.000665650 0.000086025 -0.001483588 14 1 0.000132305 0.000067507 -0.000070142 15 1 -0.000039276 -0.000016449 -0.000188978 16 6 0.000447229 -0.001792677 -0.001248756 17 1 0.000087148 -0.000159164 -0.000177937 18 1 0.000107534 -0.000256185 -0.000052610 19 8 0.000567391 0.005154361 0.002639086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154361 RMS 0.001321162 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 = 0.004438253 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 5.64854 # 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 2.806767 -1.115386 -0.378986 2 6 0 1.593134 -1.552716 0.156471 3 6 0 0.616672 -0.614224 0.514608 4 6 0 0.885797 0.765825 0.388262 5 6 0 2.124572 1.195253 -0.096975 6 6 0 3.072946 0.252626 -0.505949 7 1 0 3.548598 -1.844504 -0.703393 8 1 0 1.397146 -2.617057 0.268898 9 1 0 2.338183 2.259250 -0.189506 10 1 0 4.019108 0.584351 -0.930419 11 16 0 -1.802992 -0.272881 -0.480230 12 8 0 -1.305374 1.346055 -0.326115 13 6 0 -0.270625 1.701902 0.605812 14 1 0 -0.671233 1.668862 1.635473 15 1 0 -0.051272 2.753817 0.336363 16 6 0 -0.765002 -1.012024 0.865913 17 1 0 -0.930085 -2.101455 0.899478 18 1 0 -1.086321 -0.647869 1.858869 19 8 0 -3.180856 -0.519940 -0.076297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417889 1.400895 0.000000 4 C 2.796024 2.435095 1.411711 0.000000 5 C 2.425689 2.810337 2.433516 1.398008 0.000000 6 C 1.399438 2.426500 2.797543 2.417976 1.398291 7 H 1.089572 2.156002 3.404894 3.885362 3.411116 8 H 2.159121 1.088060 2.163528 3.423393 3.898297 9 H 3.412278 3.899472 3.422898 2.161842 1.089166 10 H 2.159388 3.410827 3.886034 3.404334 2.158031 11 S 4.687211 3.684703 2.638370 3.010444 4.210471 12 O 4.792827 4.127603 2.871197 2.376601 3.440898 13 C 4.286873 3.777306 2.481946 1.503622 2.547071 14 H 4.889434 4.206349 2.850880 2.189829 3.322982 15 H 4.863213 4.613313 3.438258 2.198386 2.711310 16 C 3.783912 2.521202 1.480096 2.472657 3.761497 17 H 4.070733 2.686970 2.180009 3.432210 4.603491 18 H 4.514720 3.300967 2.169874 2.837334 4.187154 19 O 6.024765 4.889967 3.844382 4.290300 5.575830 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412298 2.484137 0.000000 9 H 2.160220 4.309290 4.987390 0.000000 10 H 1.088779 2.484403 4.308372 2.485909 0.000000 11 S 4.904242 5.582053 4.036984 4.862668 5.902065 12 O 4.516372 5.820915 4.833623 3.758736 5.412531 13 C 3.809971 5.373777 4.642024 2.783712 4.691560 14 H 4.539855 5.968334 4.951244 3.568711 5.455206 15 H 4.089766 5.931670 5.563160 2.496124 4.783233 16 C 4.267457 4.665071 2.758159 4.630864 5.353777 17 H 4.851926 4.763803 2.465660 5.557267 5.920861 18 H 4.868547 5.429511 3.545887 4.937045 5.946756 19 O 6.315971 6.887181 5.047292 6.180332 7.334062 11 12 13 14 15 11 S 0.000000 12 O 1.700684 0.000000 13 C 2.725327 1.437297 0.000000 14 H 3.086655 2.086664 1.105341 0.000000 15 H 3.591134 1.998360 1.107810 1.802544 0.000000 16 C 1.853606 2.696937 2.770822 2.790728 3.869287 17 H 2.451376 3.678077 3.871260 3.850193 4.966193 18 H 2.474998 2.966121 2.785128 2.364201 3.867921 19 O 1.456951 2.657401 3.724419 3.744224 4.547753 16 17 18 19 16 C 0.000000 17 H 1.102379 0.000000 18 H 1.105358 1.748643 0.000000 19 O 2.639366 2.918783 2.854524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126435 0.7347840 0.6062579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145762868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000394 -0.000191 0.000038 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) = -0.728473705256E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-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=6.44D-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=8.08D-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 0.001458150 0.000088968 0.001661385 2 6 0.000619532 -0.000281162 -0.000681088 3 6 -0.000015760 -0.000586106 -0.001848788 4 6 -0.000813577 -0.000415683 -0.002116383 5 6 -0.000338613 -0.000139665 -0.000486051 6 6 0.001000124 0.000203874 0.001964046 7 1 0.000188232 0.000045851 0.000293057 8 1 0.000062304 -0.000027825 -0.000083895 9 1 -0.000056845 -0.000007432 -0.000055608 10 1 0.000121816 0.000042953 0.000355119 11 16 0.000659377 -0.001911835 0.000150327 12 8 -0.003222114 0.000535278 0.001461575 13 6 -0.000491848 -0.000090668 -0.001293143 14 1 0.000116831 0.000041676 -0.000069719 15 1 -0.000033830 -0.000028675 -0.000163990 16 6 0.000419959 -0.001468222 -0.001190562 17 1 0.000072769 -0.000127950 -0.000164597 18 1 0.000095343 -0.000209534 -0.000058180 19 8 0.000158149 0.004336157 0.002326494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336157 RMS 0.001087680 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 = 0.005382120 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 5.91753 # 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 2.815199 -1.114658 -0.369856 2 6 0 1.596871 -1.554247 0.153047 3 6 0 0.616787 -0.617412 0.504763 4 6 0 0.881809 0.763400 0.377145 5 6 0 2.122954 1.194725 -0.099633 6 6 0 3.078803 0.253804 -0.495395 7 1 0 3.562567 -1.842215 -0.684910 8 1 0 1.401718 -2.618953 0.263630 9 1 0 2.334502 2.259068 -0.193469 10 1 0 4.029202 0.587687 -0.908665 11 16 0 -1.802595 -0.276248 -0.479947 12 8 0 -1.317722 1.347731 -0.320673 13 6 0 -0.272818 1.701019 0.598961 14 1 0 -0.664176 1.671104 1.632590 15 1 0 -0.053124 2.752121 0.325787 16 6 0 -0.762707 -1.019667 0.859049 17 1 0 -0.925571 -2.109659 0.888410 18 1 0 -1.080404 -0.660899 1.855328 19 8 0 -3.181341 -0.503081 -0.066679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396778 0.000000 3 C 2.417690 1.400689 0.000000 4 C 2.796981 2.435780 1.411794 0.000000 5 C 2.425999 2.810242 2.432626 1.397784 0.000000 6 C 1.399262 2.426035 2.796579 2.418222 1.398431 7 H 1.089568 2.156167 3.404862 3.886342 3.411457 8 H 2.159199 1.088077 2.163430 3.423960 3.898241 9 H 3.412361 3.899429 3.422310 2.161699 1.089213 10 H 2.159189 3.410476 3.885179 3.404448 2.157964 11 S 4.694579 3.686507 2.634284 3.003581 4.209315 12 O 4.811113 4.140138 2.878447 2.380406 3.451162 13 C 4.289813 3.780389 2.485034 1.503828 2.546388 14 H 4.886338 4.207644 2.854849 2.188638 3.315965 15 H 4.864481 4.614882 3.440140 2.198124 2.709572 16 C 3.784262 2.520282 1.479977 2.473053 3.761600 17 H 4.070211 2.685508 2.180104 3.432561 4.603116 18 H 4.509220 3.296003 2.169419 2.839707 4.186492 19 O 6.035265 4.897401 3.842576 4.279035 5.569486 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411959 2.484415 0.000000 9 H 2.160146 4.309313 4.987396 0.000000 10 H 1.088819 2.484399 4.308189 2.485362 0.000000 11 S 4.910116 5.592783 4.038415 4.860604 5.911010 12 O 4.533943 5.841716 4.844724 3.766358 5.432586 13 C 3.811222 5.377082 4.645286 2.781633 4.692528 14 H 4.532874 5.964861 4.954448 3.559812 5.446059 15 H 4.089609 5.933182 5.564968 2.492687 4.782680 16 C 4.267721 4.665660 2.756261 4.631479 5.354511 17 H 4.851379 4.763428 2.462926 5.557365 5.920720 18 H 4.864318 5.422684 3.539550 4.938154 5.941944 19 O 6.320290 6.903316 5.058700 6.170094 7.341024 11 12 13 14 15 11 S 0.000000 12 O 1.702286 0.000000 13 C 2.722838 1.436093 0.000000 14 H 3.090467 2.084929 1.105642 0.000000 15 H 3.588993 1.997355 1.108018 1.802696 0.000000 16 C 1.851202 2.702658 2.776647 2.801486 3.874824 17 H 2.450095 3.683641 3.877001 3.862162 4.971379 18 H 2.474475 2.970842 2.794515 2.379306 3.878596 19 O 1.457115 2.638768 3.709533 3.735065 4.531678 16 17 18 19 16 C 0.000000 17 H 1.102483 0.000000 18 H 1.105540 1.748659 0.000000 19 O 2.640762 2.929468 2.851833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207271 0.7339600 0.6050112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0928242729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000438 -0.000190 0.000014 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) = -0.734036229538E-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 0.001424792 0.000140918 0.001534232 2 6 0.000721744 -0.000210418 -0.000540520 3 6 0.000076991 -0.000547156 -0.001604144 4 6 -0.000551295 -0.000407805 -0.001780153 5 6 -0.000184811 -0.000123833 -0.000451492 6 6 0.000991330 0.000252899 0.001724787 7 1 0.000172508 0.000049906 0.000268191 8 1 0.000073867 -0.000021637 -0.000071177 9 1 -0.000047803 -0.000007187 -0.000058363 10 1 0.000105836 0.000045009 0.000310645 11 16 -0.000403846 -0.001262473 0.000171049 12 8 -0.002476566 0.000259018 0.001125457 13 6 -0.000323180 -0.000191667 -0.001109661 14 1 0.000103000 0.000021704 -0.000066696 15 1 -0.000025310 -0.000033735 -0.000137769 16 6 0.000359494 -0.001208766 -0.001183242 17 1 0.000059131 -0.000103148 -0.000160964 18 1 0.000085516 -0.000178590 -0.000064414 19 8 -0.000161396 0.003526958 0.002094233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003526958 RMS 0.000906813 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 = 0.006395124 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.18646 # 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 2.824700 -1.113526 -0.359972 2 6 0 1.601696 -1.555616 0.149942 3 6 0 0.617345 -0.620804 0.494615 4 6 0 0.878686 0.760689 0.366189 5 6 0 2.122000 1.194256 -0.102366 6 6 0 3.085500 0.255408 -0.484594 7 1 0 3.577763 -1.839423 -0.665139 8 1 0 1.407721 -2.620749 0.258619 9 1 0 2.331023 2.258996 -0.197862 10 1 0 4.039882 0.591610 -0.886712 11 16 0 -1.804444 -0.278724 -0.479544 12 8 0 -1.328640 1.348568 -0.315978 13 6 0 -0.274345 1.699511 0.592099 14 1 0 -0.656937 1.672339 1.629370 15 1 0 -0.054566 2.749895 0.315507 16 6 0 -0.760442 -1.027092 0.850986 17 1 0 -0.921260 -2.117590 0.875515 18 1 0 -1.074241 -0.674136 1.850787 19 8 0 -3.183227 -0.487272 -0.056372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396851 0.000000 3 C 2.417749 1.400579 0.000000 4 C 2.797671 2.436140 1.411848 0.000000 5 C 2.426110 2.810013 2.432039 1.397624 0.000000 6 C 1.399117 2.425720 2.796138 2.418506 1.398523 7 H 1.089567 2.156326 3.405017 3.887060 3.411622 8 H 2.159214 1.088092 2.163370 3.424262 3.898046 9 H 3.412316 3.899250 3.421909 2.161564 1.089257 10 H 2.159077 3.410276 3.884813 3.404631 2.157928 11 S 4.705333 3.691679 2.632691 2.999138 4.210569 12 O 4.828465 4.151896 2.884847 2.383955 3.460687 13 C 4.292283 3.782973 2.487665 1.503962 2.545591 14 H 4.882655 4.208304 2.858315 2.187434 3.309073 15 H 4.865436 4.616064 3.441679 2.197833 2.707779 16 C 3.785120 2.520020 1.479989 2.473445 3.761880 17 H 4.070232 2.684694 2.180082 3.432741 4.602826 18 H 4.503582 3.290975 2.168757 2.841949 4.185886 19 O 6.048103 4.907078 3.842624 4.270257 5.565526 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411684 2.484529 0.000000 9 H 2.160049 4.309262 4.987260 0.000000 10 H 1.088841 2.484465 4.308051 2.484932 0.000000 11 S 4.919031 5.606993 4.043262 4.860191 5.922787 12 O 4.550611 5.861569 4.855236 3.773058 5.451583 13 C 3.812251 5.379910 4.648139 2.779389 4.693281 14 H 4.525745 5.960698 4.957053 3.551176 5.436796 15 H 4.089332 5.934418 5.566447 2.489089 4.782053 16 C 4.268472 4.666749 2.755281 4.632020 5.355642 17 H 4.851303 4.763633 2.461277 5.557336 5.920992 18 H 4.860195 5.415617 3.533331 4.939235 5.937193 19 O 6.327075 6.921697 5.072252 6.161895 7.350289 11 12 13 14 15 11 S 0.000000 12 O 1.703298 0.000000 13 C 2.720852 1.435027 0.000000 14 H 3.093693 2.083360 1.105914 0.000000 15 H 3.587020 1.996436 1.108203 1.802836 0.000000 16 C 1.849406 2.707105 2.781668 2.811320 3.879514 17 H 2.449005 3.687800 3.881892 3.873206 4.975659 18 H 2.473861 2.975050 2.803271 2.393556 3.888549 19 O 1.457261 2.622441 3.696502 3.726631 4.517307 16 17 18 19 16 C 0.000000 17 H 1.102565 0.000000 18 H 1.105734 1.748747 0.000000 19 O 2.642837 2.939871 2.849561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298621 0.7325256 0.6033928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492229428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000482 -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) = -0.738782826862E-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=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=9.34D-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 0.001344880 0.000171016 0.001419455 2 6 0.000759384 -0.000148085 -0.000415388 3 6 0.000123292 -0.000493457 -0.001429237 4 6 -0.000347391 -0.000378949 -0.001500593 5 6 -0.000052515 -0.000104250 -0.000379996 6 6 0.000947054 0.000276137 0.001505964 7 1 0.000153828 0.000052176 0.000247047 8 1 0.000079030 -0.000015874 -0.000056254 9 1 -0.000035873 -0.000006723 -0.000051168 10 1 0.000090844 0.000044314 0.000268096 11 16 -0.001166848 -0.000749292 0.000198684 12 8 -0.001825323 0.000090073 0.000796110 13 6 -0.000183417 -0.000240483 -0.000947146 14 1 0.000089008 0.000006920 -0.000061928 15 1 -0.000016949 -0.000033909 -0.000113596 16 6 0.000295339 -0.001008170 -0.001193207 17 1 0.000048048 -0.000083163 -0.000162775 18 1 0.000076613 -0.000159263 -0.000071032 19 8 -0.000379004 0.002780983 0.001946962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780983 RMS 0.000775073 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 = 0.007346053 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.45535 # 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 2.834917 -1.112063 -0.349472 2 6 0 1.607337 -1.556783 0.147232 3 6 0 0.618206 -0.624238 0.484139 4 6 0 0.876429 0.757847 0.355559 5 6 0 2.121802 1.193880 -0.104880 6 6 0 3.092804 0.257342 -0.473724 7 1 0 3.593703 -1.836260 -0.644328 8 1 0 1.414827 -2.622373 0.254145 9 1 0 2.328119 2.259037 -0.202019 10 1 0 4.050843 0.595906 -0.865036 11 16 0 -1.808409 -0.280263 -0.479032 12 8 0 -1.337791 1.348764 -0.312395 13 6 0 -0.275196 1.697555 0.585331 14 1 0 -0.649811 1.672595 1.625814 15 1 0 -0.055515 2.747357 0.305826 16 6 0 -0.758296 -1.034286 0.841613 17 1 0 -0.917182 -2.125264 0.860428 18 1 0 -1.067999 -0.687878 1.845200 19 8 0 -3.186302 -0.473086 -0.045146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396941 0.000000 3 C 2.417992 1.400544 0.000000 4 C 2.798090 2.436214 1.411868 0.000000 5 C 2.426052 2.809694 2.431727 1.397526 0.000000 6 C 1.399005 2.425541 2.796126 2.418787 1.398569 7 H 1.089567 2.156461 3.405292 3.887511 3.411633 8 H 2.159177 1.088105 2.163341 3.424331 3.897755 9 H 3.412169 3.898972 3.421679 2.161450 1.089295 10 H 2.159037 3.410202 3.884845 3.404846 2.157918 11 S 4.719021 3.699869 2.633340 2.997094 4.214220 12 O 4.844433 4.162600 2.890178 2.387073 3.469270 13 C 4.294254 3.785047 2.489806 1.504024 2.544735 14 H 4.878463 4.208302 2.861247 2.186257 3.302470 15 H 4.866121 4.616909 3.442870 2.197531 2.706045 16 C 3.786280 2.520196 1.480097 2.473927 3.762384 17 H 4.070464 2.684216 2.179929 3.432822 4.602603 18 H 4.497696 3.285652 2.167908 2.844284 4.185528 19 O 6.062672 4.918372 3.844122 4.263983 5.564019 6 7 8 9 10 6 C 0.000000 7 H 2.159438 0.000000 8 H 3.411475 2.484498 0.000000 9 H 2.159942 4.309152 4.987018 0.000000 10 H 1.088847 2.484576 4.307954 2.484627 0.000000 11 S 4.930613 5.624168 4.051207 4.861651 5.936961 12 O 4.565895 5.879982 4.864956 3.778845 5.468965 13 C 3.813035 5.382219 4.650553 2.777126 4.693805 14 H 4.518647 5.955922 4.958927 3.543015 5.427683 15 H 4.088984 5.935413 5.567636 2.485573 4.781405 16 C 4.269589 4.668092 2.754924 4.632613 5.357051 17 H 4.851470 4.764021 2.460277 5.557235 5.921424 18 H 4.856246 5.408141 3.526776 4.940549 5.932623 19 O 6.335959 6.941594 5.087180 6.156131 7.361470 11 12 13 14 15 11 S 0.000000 12 O 1.703814 0.000000 13 C 2.719444 1.434111 0.000000 14 H 3.096189 2.082027 1.106149 0.000000 15 H 3.585405 1.995618 1.108362 1.802961 0.000000 16 C 1.848077 2.710438 2.786040 2.820273 3.883528 17 H 2.447952 3.690704 3.886100 3.883431 4.979206 18 H 2.473138 2.979247 2.811778 2.407248 3.898158 19 O 1.457404 2.609129 3.685610 3.718850 4.505137 16 17 18 19 16 C 0.000000 17 H 1.102648 0.000000 18 H 1.105938 1.748885 0.000000 19 O 2.645090 2.949350 2.847236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397094 0.7305897 0.6014640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9863923635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000513 -0.000197 -0.000020 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) = -0.742901494180E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=5.33D-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=8.90D-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 0.001235439 0.000180693 0.001306595 2 6 0.000748392 -0.000097730 -0.000317512 3 6 0.000144309 -0.000433162 -0.001288075 4 6 -0.000198314 -0.000337878 -0.001265641 5 6 0.000049204 -0.000085425 -0.000291054 6 6 0.000883479 0.000276944 0.001322236 7 1 0.000134044 0.000052276 0.000226534 8 1 0.000078409 -0.000011027 -0.000043518 9 1 -0.000024063 -0.000005871 -0.000039700 10 1 0.000078399 0.000041689 0.000231114 11 16 -0.001656076 -0.000359964 0.000204116 12 8 -0.001304548 -0.000005296 0.000491347 13 6 -0.000083490 -0.000255951 -0.000813460 14 1 0.000074397 -0.000003399 -0.000056248 15 1 -0.000010243 -0.000031253 -0.000093147 16 6 0.000238520 -0.000854366 -0.001201876 17 1 0.000039631 -0.000066439 -0.000166193 18 1 0.000067916 -0.000147100 -0.000077661 19 8 -0.000495406 0.002143260 0.001872142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143260 RMS 0.000683824 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 = 0.008120500 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.72427 # 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 2.845435 -1.110381 -0.338617 2 6 0 1.613454 -1.557740 0.144890 3 6 0 0.619266 -0.627568 0.473467 4 6 0 0.874950 0.755025 0.345447 5 6 0 2.122338 1.193604 -0.106924 6 6 0 3.100452 0.259477 -0.462891 7 1 0 3.609798 -1.832892 -0.623010 8 1 0 1.422560 -2.623789 0.250216 9 1 0 2.325996 2.259177 -0.205445 10 1 0 4.061810 0.600353 -0.843906 11 16 0 -1.814138 -0.280911 -0.478481 12 8 0 -1.345108 1.348511 -0.310193 13 6 0 -0.275495 1.695323 0.578711 14 1 0 -0.643168 1.671983 1.621911 15 1 0 -0.056020 2.744696 0.296908 16 6 0 -0.756311 -1.041222 0.831002 17 1 0 -0.913342 -2.132660 0.843135 18 1 0 -1.061907 -0.702225 1.838604 19 8 0 -3.190177 -0.460818 -0.032809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.418350 1.400569 0.000000 4 C 2.798303 2.436082 1.411852 0.000000 5 C 2.425881 2.809318 2.431614 1.397486 0.000000 6 C 1.398924 2.425456 2.796408 2.419057 1.398576 7 H 1.089565 2.156564 3.405635 3.887752 3.411534 8 H 2.159097 1.088115 2.163336 3.424227 3.897400 9 H 3.411960 3.898629 3.421570 2.161363 1.089325 10 H 2.159050 3.410210 3.885147 3.405079 2.157925 11 S 4.734892 3.710428 2.635874 2.997201 4.219963 12 O 4.858767 4.172109 2.894440 2.389717 3.476852 13 C 4.295774 3.786655 2.491485 1.504027 2.543899 14 H 4.873969 4.207737 2.863669 2.185144 3.296322 15 H 4.866616 4.617490 3.443740 2.197237 2.704479 16 C 3.787528 2.520581 1.480255 2.474526 3.763080 17 H 4.070626 2.683799 2.179643 3.432842 4.602390 18 H 4.491571 3.279959 2.166914 2.846842 4.185530 19 O 6.078163 4.930486 3.846554 4.259883 5.564658 6 7 8 9 10 6 C 0.000000 7 H 2.159416 0.000000 8 H 3.411315 2.484361 0.000000 9 H 2.159829 4.309006 4.986700 0.000000 10 H 1.088842 2.484712 4.307881 2.484427 0.000000 11 S 4.944235 5.643458 4.061563 4.864905 5.952892 12 O 4.579555 5.896633 4.873727 3.783820 5.484465 13 C 3.813609 5.384045 4.652530 2.774993 4.694147 14 H 4.511792 5.950760 4.960084 3.535529 5.418991 15 H 4.088634 5.936226 5.568574 2.482355 4.780814 16 C 4.270902 4.669454 2.754871 4.633300 5.358580 17 H 4.851656 4.764267 2.459512 5.557073 5.921791 18 H 4.852524 5.400258 3.519654 4.942259 5.928326 19 O 6.346322 6.962082 5.102538 6.152750 7.373959 11 12 13 14 15 11 S 0.000000 12 O 1.703915 0.000000 13 C 2.718562 1.433353 0.000000 14 H 3.097840 2.080956 1.106343 0.000000 15 H 3.584202 1.994907 1.108497 1.803078 0.000000 16 C 1.847110 2.712901 2.789895 2.828395 3.887009 17 H 2.446850 3.692579 3.889759 3.892915 4.982164 18 H 2.472294 2.983797 2.820285 2.420570 3.907671 19 O 1.457557 2.599017 3.676720 3.711359 4.495216 16 17 18 19 16 C 0.000000 17 H 1.102743 0.000000 18 H 1.106151 1.749050 0.000000 19 O 2.647025 2.957416 2.844292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498916 0.7283060 0.5993235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9093560897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000525 -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) = -0.746550076768E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=1.84D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001112304 0.000176716 0.001192815 2 6 0.000705317 -0.000060385 -0.000249824 3 6 0.000150483 -0.000373897 -0.001165541 4 6 -0.000096833 -0.000293325 -0.001069143 5 6 0.000118487 -0.000068653 -0.000198041 6 6 0.000811628 0.000263513 0.001176968 7 1 0.000115209 0.000050287 0.000205574 8 1 0.000073774 -0.000007312 -0.000034626 9 1 -0.000014092 -0.000004685 -0.000027166 10 1 0.000068478 0.000038073 0.000201240 11 16 -0.001922135 -0.000084170 0.000187204 12 8 -0.000913992 -0.000056717 0.000223916 13 6 -0.000022280 -0.000251915 -0.000709873 14 1 0.000059727 -0.000010053 -0.000050646 15 1 -0.000005557 -0.000027432 -0.000076877 16 6 0.000191928 -0.000736521 -0.001198415 17 1 0.000033451 -0.000052145 -0.000168335 18 1 0.000059474 -0.000138574 -0.000083456 19 8 -0.000525370 0.001637197 0.001844227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922135 RMS 0.000620402 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 = 0.008707021 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 6.99326 # 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 2.855885 -1.108586 -0.327697 2 6 0 1.619730 -1.558508 0.142807 3 6 0 0.620438 -0.630701 0.462766 4 6 0 0.874088 0.752331 0.335986 5 6 0 2.123495 1.193427 -0.108319 6 6 0 3.108203 0.261704 -0.452124 7 1 0 3.625539 -1.829458 -0.601773 8 1 0 1.430461 -2.625001 0.246652 9 1 0 2.324690 2.259399 -0.207823 10 1 0 4.072581 0.604791 -0.823363 11 16 0 -1.821162 -0.280810 -0.477965 12 8 0 -1.350742 1.347952 -0.309499 13 6 0 -0.275434 1.692956 0.572235 14 1 0 -0.637335 1.670673 1.617641 15 1 0 -0.056203 2.742044 0.288755 16 6 0 -0.754496 -1.047892 0.819359 17 1 0 -0.909730 -2.139758 0.823913 18 1 0 -1.056153 -0.717124 1.831114 19 8 0 -3.194407 -0.450416 -0.019267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.418766 1.400637 0.000000 4 C 2.798393 2.435831 1.411804 0.000000 5 C 2.425651 2.808912 2.431617 1.397494 0.000000 6 C 1.398871 2.425420 2.796853 2.419318 1.398556 7 H 1.089559 2.156636 3.406008 3.887866 3.411372 8 H 2.158987 1.088124 2.163348 3.424018 3.897010 9 H 3.411725 3.898246 3.421527 2.161302 1.089348 10 H 2.159096 3.410253 3.885597 3.405321 2.157943 11 S 4.752112 3.722581 2.639850 2.999045 4.227331 12 O 4.871409 4.180406 2.897760 2.391921 3.483486 13 C 4.296938 3.787885 2.492780 1.503992 2.543137 14 H 4.869416 4.206791 2.865668 2.184123 3.290727 15 H 4.866994 4.617879 3.444349 2.196960 2.703141 16 C 3.788704 2.520992 1.480422 2.475225 3.763898 17 H 4.070550 2.683268 2.179241 3.432821 4.602133 18 H 4.485281 3.273936 2.165826 2.849655 4.185900 19 O 6.093796 4.942676 3.849402 4.257400 5.566886 6 7 8 9 10 6 C 0.000000 7 H 2.159395 0.000000 8 H 3.411183 2.484166 0.000000 9 H 2.159714 4.308846 4.986337 0.000000 10 H 1.088831 2.484857 4.307817 2.484299 0.000000 11 S 4.959196 5.663937 4.073494 4.869674 5.969908 12 O 4.591564 5.911406 4.881470 3.788122 5.498070 13 C 3.814026 5.385469 4.654120 2.773084 4.694362 14 H 4.505349 5.945486 4.960666 3.528811 5.410907 15 H 4.088332 5.936909 5.569302 2.479554 4.780326 16 C 4.272254 4.670670 2.754869 4.634076 5.360091 17 H 4.851708 4.764192 2.458696 5.556846 5.921950 18 H 4.849034 5.392073 3.511945 4.944396 5.924324 19 O 6.357465 6.982315 5.117512 6.151347 7.387093 11 12 13 14 15 11 S 0.000000 12 O 1.703685 0.000000 13 C 2.718077 1.432748 0.000000 14 H 3.098596 2.080137 1.106500 0.000000 15 H 3.583376 1.994300 1.108608 1.803189 0.000000 16 C 1.846414 2.714756 2.793352 2.835768 3.890087 17 H 2.445666 3.693675 3.892989 3.901742 4.984666 18 H 2.471327 2.988904 2.828919 2.433630 3.917221 19 O 1.457728 2.591807 3.669375 3.703661 4.487204 16 17 18 19 16 C 0.000000 17 H 1.102855 0.000000 18 H 1.106369 1.749222 0.000000 19 O 2.648289 2.963879 2.840277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600939 0.7258348 0.5970792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8242786764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000054 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) = -0.749844562425E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=5.84D-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=1.95D-08 Max=1.94D-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 0.000987662 0.000166273 0.001079851 2 6 0.000645179 -0.000034486 -0.000209356 3 6 0.000147227 -0.000320375 -0.001056661 4 6 -0.000032451 -0.000251253 -0.000905908 5 6 0.000159738 -0.000053828 -0.000108967 6 6 0.000738222 0.000244418 0.001065283 7 1 0.000098555 0.000046800 0.000184472 8 1 0.000067037 -0.000004676 -0.000029580 9 1 -0.000006526 -0.000003336 -0.000015082 10 1 0.000060298 0.000034245 0.000178167 11 16 -0.002028041 0.000093957 0.000160454 12 8 -0.000630777 -0.000086281 -0.000001343 13 6 0.000008547 -0.000237905 -0.000632563 14 1 0.000045840 -0.000013901 -0.000045944 15 1 -0.000002677 -0.000023557 -0.000064478 16 6 0.000155041 -0.000645821 -0.001178580 17 1 0.000028968 -0.000040055 -0.000167810 18 1 0.000051683 -0.000131540 -0.000087628 19 8 -0.000493527 0.001261319 0.001835672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028041 RMS 0.000573318 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 = 0.009191864 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.26235 # 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 2.866009 -1.106744 -0.316951 2 6 0 1.625923 -1.559117 0.140831 3 6 0 0.621652 -0.633605 0.452163 4 6 0 0.873670 0.749817 0.327230 5 6 0 2.125122 1.193345 -0.108961 6 6 0 3.115875 0.263963 -0.441395 7 1 0 3.640587 -1.826035 -0.581091 8 1 0 1.438187 -2.626034 0.243184 9 1 0 2.324119 2.259700 -0.208977 10 1 0 4.083034 0.609146 -0.803298 11 16 0 -1.829038 -0.280153 -0.477524 12 8 0 -1.354932 1.347162 -0.310323 13 6 0 -0.275202 1.690548 0.565857 14 1 0 -0.632520 1.668858 1.612983 15 1 0 -0.056201 2.739476 0.281253 16 6 0 -0.752840 -1.054316 0.806943 17 1 0 -0.906317 -2.146560 0.803187 18 1 0 -1.050828 -0.732459 1.822893 19 8 0 -3.198617 -0.441578 -0.004534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.419201 1.400735 0.000000 4 C 2.798428 2.435529 1.411728 0.000000 5 C 2.425403 2.808495 2.431672 1.397539 0.000000 6 C 1.398841 2.425400 2.797360 2.419571 1.398519 7 H 1.089550 2.156685 3.406386 3.887916 3.411186 8 H 2.158858 1.088133 2.163371 3.423757 3.896606 9 H 3.411488 3.897846 3.421507 2.161266 1.089365 10 H 2.159158 3.410299 3.886101 3.405570 2.157965 11 S 4.769958 3.735621 2.644831 3.002182 4.235849 12 O 4.882421 4.187540 2.900294 2.393734 3.489267 13 C 4.297837 3.788832 2.493785 1.503937 2.542469 14 H 4.865010 4.205665 2.867366 2.183210 3.285696 15 H 4.867296 4.618134 3.444760 2.196706 2.702029 16 C 3.789717 2.521317 1.480573 2.475995 3.764774 17 H 4.070180 2.682544 2.178748 3.432767 4.601804 18 H 4.478910 3.267673 2.164685 2.852690 4.186579 19 O 6.108988 4.954413 3.852260 4.255938 5.570106 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411065 2.483947 0.000000 9 H 2.159598 4.308687 4.985953 0.000000 10 H 1.088817 2.485003 4.307753 2.484216 0.000000 11 S 4.974890 5.684828 4.086237 4.875622 5.987452 12 O 4.602023 5.924331 4.888166 3.791888 5.509915 13 C 3.814330 5.386580 4.655395 2.771421 4.694491 14 H 4.499408 5.940344 4.960875 3.522833 5.403505 15 H 4.088087 5.937488 5.569860 2.477183 4.779940 16 C 4.273542 4.671658 2.754763 4.634919 5.361498 17 H 4.851560 4.763748 2.457681 5.556557 5.921853 18 H 4.845748 5.383718 3.503756 4.946896 5.920585 19 O 6.368787 7.001703 5.131585 6.151367 7.400304 11 12 13 14 15 11 S 0.000000 12 O 1.703199 0.000000 13 C 2.717851 1.432279 0.000000 14 H 3.098471 2.079537 1.106626 0.000000 15 H 3.582855 1.993791 1.108697 1.803295 0.000000 16 C 1.845910 2.716228 2.796523 2.842509 3.892880 17 H 2.444404 3.694219 3.895900 3.910007 4.986829 18 H 2.470245 2.994647 2.837728 2.446501 3.926864 19 O 1.457918 2.586943 3.663013 3.695288 4.480575 16 17 18 19 16 C 0.000000 17 H 1.102981 0.000000 18 H 1.106591 1.749391 0.000000 19 O 2.648730 2.968841 2.834978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701109 0.7233078 0.5948219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7368077380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.752862474361E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=7.95D-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 0.000869317 0.000154450 0.000970473 2 6 0.000579244 -0.000017094 -0.000190159 3 6 0.000138177 -0.000274475 -0.000959707 4 6 0.000006001 -0.000214391 -0.000770263 5 6 0.000179939 -0.000040485 -0.000027835 6 6 0.000667203 0.000225333 0.000979104 7 1 0.000084369 0.000042605 0.000163963 8 1 0.000059666 -0.000002885 -0.000027620 9 1 -0.000001218 -0.000002007 -0.000004057 10 1 0.000053164 0.000030695 0.000160598 11 16 -0.002031483 0.000194779 0.000135902 12 8 -0.000426309 -0.000107474 -0.000186139 13 6 0.000018963 -0.000220006 -0.000575429 14 1 0.000033318 -0.000015754 -0.000042446 15 1 -0.000001181 -0.000020170 -0.000055264 16 6 0.000126222 -0.000575217 -0.001143041 17 1 0.000025703 -0.000030102 -0.000164487 18 1 0.000044891 -0.000124989 -0.000089859 19 8 -0.000425985 0.000997187 0.001826268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031483 RMS 0.000535147 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 = 0.009670947 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.53151 # 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 2.875657 -1.104885 -0.306550 2 6 0 1.631880 -1.559598 0.138814 3 6 0 0.622861 -0.636284 0.441737 4 6 0 0.873545 0.747496 0.319183 5 6 0 2.127078 1.193360 -0.108803 6 6 0 3.123354 0.266233 -0.430658 7 1 0 3.654769 -1.822651 -0.561288 8 1 0 1.445534 -2.626921 0.239543 9 1 0 2.324156 2.260084 -0.208828 10 1 0 4.093108 0.613411 -0.783553 11 16 0 -1.837418 -0.279141 -0.477157 12 8 0 -1.357916 1.346156 -0.312610 13 6 0 -0.274946 1.688156 0.559520 14 1 0 -0.628829 1.666707 1.607921 15 1 0 -0.056130 2.737015 0.274246 16 6 0 -0.751323 -1.060531 0.794002 17 1 0 -0.903063 -2.153089 0.781390 18 1 0 -1.045944 -0.748104 1.814116 19 8 0 -3.202554 -0.433898 0.011293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419630 1.400853 0.000000 4 C 2.798448 2.435218 1.411633 0.000000 5 C 2.425160 2.808079 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797870 2.419818 1.398471 7 H 1.089539 2.156716 3.406758 3.887942 3.410997 8 H 2.158718 1.088141 2.163403 3.423478 3.896202 9 H 3.411264 3.897444 3.421489 2.161248 1.089378 10 H 2.159227 3.410333 3.886604 3.405818 2.157986 11 S 4.787905 3.749002 2.650450 3.006236 4.245135 12 O 4.891909 4.193574 2.902168 2.395197 3.494290 13 C 4.298541 3.789575 2.494584 1.503873 2.541889 14 H 4.860900 4.204536 2.868881 2.182412 3.281193 15 H 4.867535 4.618290 3.445029 2.196475 2.701110 16 C 3.790536 2.521507 1.480695 2.476814 3.765670 17 H 4.069529 2.681617 2.178189 3.432690 4.601404 18 H 4.472524 3.261272 2.163524 2.855885 4.187477 19 O 6.123389 4.965401 3.854872 4.255004 5.573810 6 7 8 9 10 6 C 0.000000 7 H 2.159375 0.000000 8 H 3.410951 2.483727 0.000000 9 H 2.159483 4.308536 4.985562 0.000000 10 H 1.088802 2.485144 4.307682 2.484156 0.000000 11 S 4.990877 5.705578 4.099208 4.882454 6.005137 12 O 4.611068 5.935502 4.893828 3.795219 5.520178 13 C 3.814546 5.387452 4.656429 2.769980 4.694552 14 H 4.493998 5.935512 4.960916 3.517499 5.396784 15 H 4.087882 5.937967 5.570280 2.475194 4.779625 16 C 4.274718 4.672397 2.754485 4.635809 5.362768 17 H 4.851207 4.762962 2.456425 5.556219 5.921511 18 H 4.842617 5.375305 3.495239 4.949653 5.917048 19 O 6.379860 7.019926 5.144528 6.152277 7.413185 11 12 13 14 15 11 S 0.000000 12 O 1.702524 0.000000 13 C 2.717770 1.431921 0.000000 14 H 3.097509 2.079124 1.106724 0.000000 15 H 3.582568 1.993373 1.108769 1.803395 0.000000 16 C 1.845540 2.717478 2.799499 2.848735 3.895484 17 H 2.443081 3.694380 3.898579 3.917806 4.988749 18 H 2.469067 3.001036 2.846719 2.459230 3.936621 19 O 1.458125 2.583833 3.657123 3.685894 4.474798 16 17 18 19 16 C 0.000000 17 H 1.103118 0.000000 18 H 1.106818 1.749549 0.000000 19 O 2.648364 2.972596 2.828403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798350 0.7208153 0.5926157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6511640662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.755654180275E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=9.17D-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=5.60D-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 0.000761228 0.000143829 0.000866863 2 6 0.000514652 -0.000005414 -0.000185736 3 6 0.000126093 -0.000236045 -0.000873416 4 6 0.000027676 -0.000183338 -0.000656709 5 6 0.000185902 -0.000028341 0.000043818 6 6 0.000600752 0.000208883 0.000910726 7 1 0.000072458 0.000038322 0.000144634 8 1 0.000052556 -0.000001646 -0.000027795 9 1 0.000002253 -0.000000814 0.000005712 10 1 0.000046701 0.000027616 0.000147052 11 16 -0.001975526 0.000239215 0.000119909 12 8 -0.000276483 -0.000127005 -0.000335344 13 6 0.000017278 -0.000201772 -0.000532462 14 1 0.000022387 -0.000016305 -0.000040062 15 1 -0.000000642 -0.000017421 -0.000048474 16 6 0.000103726 -0.000519249 -0.001095138 17 1 0.000023280 -0.000022098 -0.000158887 18 1 0.000039221 -0.000118568 -0.000090295 19 8 -0.000343512 0.000820150 0.001805606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975526 RMS 0.000502059 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 = 0.010204394 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 7.80073 # 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 2.884761 -1.103013 -0.296606 2 6 0 1.637521 -1.559973 0.136632 3 6 0 0.624030 -0.638761 0.431528 4 6 0 0.873601 0.745358 0.311821 5 6 0 2.129245 1.193475 -0.107834 6 6 0 3.130572 0.268520 -0.419875 7 1 0 3.668024 -1.819304 -0.542564 8 1 0 1.452407 -2.627692 0.235509 9 1 0 2.324666 2.260562 -0.207354 10 1 0 4.102776 0.617613 -0.763987 11 16 0 -1.846059 -0.277945 -0.476838 12 8 0 -1.359888 1.344916 -0.316271 13 6 0 -0.274766 1.685802 0.553175 14 1 0 -0.626291 1.664351 1.602449 15 1 0 -0.056077 2.734661 0.267584 16 6 0 -0.749924 -1.066577 0.780751 17 1 0 -0.899926 -2.159374 0.758902 18 1 0 -1.041460 -0.763953 1.804947 19 8 0 -3.206070 -0.426976 0.028068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420044 1.400985 0.000000 4 C 2.798468 2.434916 1.411524 0.000000 5 C 2.424932 2.807674 2.431804 1.397698 0.000000 6 C 1.398829 2.425343 2.798357 2.420056 1.398416 7 H 1.089527 2.156734 3.407116 3.887963 3.410816 8 H 2.158571 1.088149 2.163441 3.423201 3.895807 9 H 3.411057 3.897047 3.421462 2.161243 1.089388 10 H 2.159297 3.410348 3.887082 3.406061 2.158003 11 S 4.805609 3.762350 2.656437 3.010928 4.254913 12 O 4.899978 4.198567 2.903465 2.396340 3.498633 13 C 4.299096 3.790172 2.495240 1.503807 2.541376 14 H 4.857180 4.203538 2.870311 2.181730 3.277159 15 H 4.867708 4.618366 3.445199 2.196266 2.700338 16 C 3.791168 2.521552 1.480788 2.477668 3.766568 17 H 4.068642 2.680512 2.177586 3.432601 4.600947 18 H 4.466172 3.254822 2.162362 2.859179 4.188511 19 O 6.136827 4.975524 3.857110 4.254245 5.577626 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483515 0.000000 9 H 2.159370 4.308396 4.985176 0.000000 10 H 1.088788 2.485277 4.307604 2.484109 0.000000 11 S 5.006868 5.725838 4.112010 4.889948 6.022717 12 O 4.618830 5.945031 4.898477 3.798185 5.529025 13 C 3.814688 5.388135 4.657281 2.768718 4.694552 14 H 4.489116 5.931111 4.960962 3.512691 5.390710 15 H 4.087687 5.938338 5.570581 2.473514 4.779340 16 C 4.275774 4.672903 2.754021 4.636734 5.363899 17 H 4.850681 4.761894 2.454941 5.555851 5.920970 18 H 4.839596 5.366919 3.486550 4.952560 5.913655 19 O 6.390415 7.036857 5.156315 6.153643 7.425480 11 12 13 14 15 11 S 0.000000 12 O 1.701711 0.000000 13 C 2.717755 1.431653 0.000000 14 H 3.095769 2.078868 1.106800 0.000000 15 H 3.582457 1.993038 1.108825 1.803488 0.000000 16 C 1.845260 2.718605 2.802348 2.854548 3.897970 17 H 2.441720 3.694267 3.901093 3.925216 4.990496 18 H 2.467818 3.008038 2.855880 2.471848 3.946487 19 O 1.458344 2.581967 3.651316 3.675266 4.469426 16 17 18 19 16 C 0.000000 17 H 1.103260 0.000000 18 H 1.107047 1.749698 0.000000 19 O 2.647314 2.975503 2.820707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892220 0.7184109 0.5905003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5700705888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.758253637536E-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=1.26D-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=9.56D-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 0.000664925 0.000135361 0.000770374 2 6 0.000455013 0.000002660 -0.000190351 3 6 0.000112935 -0.000204212 -0.000796534 4 6 0.000039108 -0.000157555 -0.000560744 5 6 0.000182769 -0.000017254 0.000105802 6 6 0.000539889 0.000195445 0.000854254 7 1 0.000062494 0.000034303 0.000126812 8 1 0.000046140 -0.000000723 -0.000029253 9 1 0.000004337 0.000000177 0.000014200 10 1 0.000040772 0.000025016 0.000136281 11 16 -0.001888427 0.000245732 0.000113681 12 8 -0.000164207 -0.000147277 -0.000454327 13 6 0.000009176 -0.000184978 -0.000498960 14 1 0.000013046 -0.000016076 -0.000038537 15 1 -0.000000718 -0.000015272 -0.000043429 16 6 0.000086021 -0.000473868 -0.001039032 17 1 0.000021423 -0.000015754 -0.000151722 18 1 0.000034614 -0.000112210 -0.000089300 19 8 -0.000259309 0.000706487 0.001770786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888427 RMS 0.000472347 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 = 0.010803988 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.06997 # 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 2.893300 -1.101122 -0.287188 2 6 0 1.642815 -1.560257 0.134197 3 6 0 0.625141 -0.641063 0.421558 4 6 0 0.873764 0.743385 0.305115 5 6 0 2.131537 1.193695 -0.106065 6 6 0 3.137495 0.270840 -0.409023 7 1 0 3.680352 -1.815979 -0.525034 8 1 0 1.458777 -2.628367 0.230923 9 1 0 2.325530 2.261144 -0.204571 10 1 0 4.112031 0.621788 -0.744500 11 16 0 -1.854801 -0.276701 -0.476531 12 8 0 -1.360999 1.343409 -0.321211 13 6 0 -0.274726 1.683493 0.546787 14 1 0 -0.624889 1.661887 1.596571 15 1 0 -0.056104 2.732397 0.261144 16 6 0 -0.748623 -1.072489 0.767362 17 1 0 -0.896873 -2.165442 0.736029 18 1 0 -1.037319 -0.779915 1.795525 19 8 0 -3.209094 -0.420473 0.045628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420438 1.401126 0.000000 4 C 2.798492 2.434629 1.411406 0.000000 5 C 2.424721 2.807281 2.431861 1.397798 0.000000 6 C 1.398840 2.425299 2.798813 2.420284 1.398355 7 H 1.089514 2.156742 3.407459 3.887985 3.410645 8 H 2.158420 1.088156 2.163485 3.422931 3.895423 9 H 3.410868 3.896661 3.421427 2.161249 1.089396 10 H 2.159365 3.410346 3.887530 3.406296 2.158017 11 S 4.822861 3.775423 2.662599 3.016058 4.264996 12 O 4.906726 4.202567 2.904236 2.397181 3.502358 13 C 4.299533 3.790661 2.495797 1.503741 2.540909 14 H 4.853908 4.202765 2.871726 2.181162 3.273539 15 H 4.867805 4.618368 3.445295 2.196077 2.699670 16 C 3.791636 2.521466 1.480857 2.478550 3.767464 17 H 4.067575 2.679265 2.176959 3.432509 4.600455 18 H 4.459892 3.248393 2.161212 2.862517 4.189609 19 O 6.149249 4.984774 3.858930 4.253425 5.581298 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483313 0.000000 9 H 2.159258 4.308267 4.984800 0.000000 10 H 1.088774 2.485401 4.307519 2.484069 0.000000 11 S 5.022686 5.745402 4.124393 4.897937 6.040047 12 O 4.625426 5.953024 4.902142 3.800834 5.536603 13 C 3.814763 5.388668 4.657997 2.767589 4.694494 14 H 4.484747 5.927213 4.961143 3.508304 5.385242 15 H 4.087476 5.938594 5.570778 2.472074 4.779053 16 C 4.276720 4.673209 2.753386 4.637691 5.364910 17 H 4.850025 4.760608 2.453266 5.555472 5.920282 18 H 4.836651 5.358623 3.477822 4.955520 5.910356 19 O 6.400298 7.052486 5.167025 6.155139 7.437035 11 12 13 14 15 11 S 0.000000 12 O 1.700800 0.000000 13 C 2.717752 1.431457 0.000000 14 H 3.093309 2.078744 1.106855 0.000000 15 H 3.582477 1.992781 1.108867 1.803572 0.000000 16 C 1.845041 2.719662 2.805116 2.860020 3.900385 17 H 2.440342 3.693942 3.903483 3.932296 4.992117 18 H 2.466524 3.015601 2.865184 2.484367 3.956444 19 O 1.458571 2.580950 3.645319 3.663299 4.464121 16 17 18 19 16 C 0.000000 17 H 1.103406 0.000000 18 H 1.107278 1.749840 0.000000 19 O 2.645740 2.977908 2.812107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982608 0.7161228 0.5884982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4950847136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 0.000122 -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) = -0.760685515186E-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=9.76D-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 0.000580282 0.000128889 0.000681759 2 6 0.000401920 0.000008407 -0.000199601 3 6 0.000099865 -0.000177668 -0.000727869 4 6 0.000044249 -0.000136351 -0.000478959 5 6 0.000174269 -0.000007308 0.000158390 6 6 0.000484774 0.000184642 0.000805663 7 1 0.000054170 0.000030692 0.000110636 8 1 0.000040573 0.000000055 -0.000031309 9 1 0.000005423 0.000000940 0.000021467 10 1 0.000035331 0.000022809 0.000127380 11 16 -0.001787141 0.000228964 0.000115434 12 8 -0.000078423 -0.000168377 -0.000547669 13 6 -0.000001826 -0.000170270 -0.000471664 14 1 0.000005182 -0.000015423 -0.000037631 15 1 -0.000001158 -0.000013626 -0.000039608 16 6 0.000071865 -0.000436197 -0.000978639 17 1 0.000019945 -0.000010764 -0.000143672 18 1 0.000030899 -0.000105972 -0.000087266 19 8 -0.000180197 0.000636558 0.001723159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787141 RMS 0.000445284 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 = 0.011454383 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.33924 # 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 2.901283 -1.099202 -0.278337 2 6 0 1.647756 -1.560462 0.131455 3 6 0 0.626184 -0.643216 0.411838 4 6 0 0.873979 0.741557 0.299030 5 6 0 2.133886 1.194019 -0.103526 6 6 0 3.144106 0.273205 -0.398096 7 1 0 3.691788 -1.812660 -0.508753 8 1 0 1.464656 -2.628963 0.225693 9 1 0 2.326649 2.261836 -0.200519 10 1 0 4.120871 0.625966 -0.725038 11 16 0 -1.863536 -0.275505 -0.476203 12 8 0 -1.361368 1.341607 -0.327324 13 6 0 -0.274861 1.681227 0.540337 14 1 0 -0.624579 1.659380 1.590303 15 1 0 -0.056253 2.730204 0.254834 16 6 0 -0.747406 -1.078296 0.753965 17 1 0 -0.893874 -2.171316 0.713008 18 1 0 -1.033462 -0.795922 1.785960 19 8 0 -3.211599 -0.414126 0.063814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420815 1.401273 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424525 2.806903 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799242 2.420499 1.398290 7 H 1.089501 2.156743 3.407788 3.888005 3.410482 8 H 2.158266 1.088164 2.163533 3.422671 3.895054 9 H 3.410694 3.896288 3.421387 2.161261 1.089402 10 H 2.159431 3.410329 3.887950 3.406521 2.158025 11 S 4.839538 3.788078 2.668807 3.021488 4.275251 12 O 4.912244 4.205628 2.904521 2.397739 3.505519 13 C 4.299873 3.791067 2.496283 1.503676 2.540471 14 H 4.851113 4.202276 2.873175 2.180703 3.270283 15 H 4.867817 4.618299 3.445335 2.195906 2.699073 16 C 3.791967 2.521270 1.480909 2.479459 3.768361 17 H 4.066376 2.677916 2.176320 3.432421 4.599950 18 H 4.453708 3.242042 2.160082 2.865857 4.190718 19 O 6.160660 4.993194 3.860334 4.252396 5.584652 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410607 2.483119 0.000000 9 H 2.159149 4.308146 4.984435 0.000000 10 H 1.088761 2.485516 4.307427 2.484033 0.000000 11 S 5.038221 5.764159 4.136216 4.906297 6.057037 12 O 4.630960 5.959589 4.904861 3.803205 5.543037 13 C 3.814777 5.389076 4.658611 2.766555 4.694380 14 H 4.480871 5.923861 4.961547 3.504247 5.380339 15 H 4.087232 5.938728 5.570878 2.470817 4.778737 16 C 4.277577 4.673349 2.752609 4.638678 5.365825 17 H 4.849281 4.759163 2.451445 5.555100 5.919496 18 H 4.833757 5.350463 3.469159 4.958460 5.907116 19 O 6.409429 7.066858 5.176782 6.156527 7.447764 11 12 13 14 15 11 S 0.000000 12 O 1.699820 0.000000 13 C 2.717728 1.431319 0.000000 14 H 3.090185 2.078733 1.106892 0.000000 15 H 3.582594 1.992595 1.108898 1.803646 0.000000 16 C 1.844867 2.720673 2.807829 2.865208 3.902755 17 H 2.438968 3.693436 3.905776 3.939087 4.993640 18 H 2.465206 3.023661 2.874600 2.496794 3.966466 19 O 1.458804 2.580492 3.638957 3.649968 4.458644 16 17 18 19 16 C 0.000000 17 H 1.103551 0.000000 18 H 1.107509 1.749977 0.000000 19 O 2.643800 2.980104 2.802827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069541 0.7139635 0.5866207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4269784677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000371 -0.000200 -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) = -0.762969090445E-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=2.73D-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 0.000506629 0.000124055 0.000601385 2 6 0.000355472 0.000012640 -0.000210318 3 6 0.000087546 -0.000155491 -0.000666415 4 6 0.000045596 -0.000118851 -0.000408978 5 6 0.000162607 0.000001407 0.000202128 6 6 0.000435168 0.000175564 0.000762388 7 1 0.000047205 0.000027528 0.000096138 8 1 0.000035840 0.000000777 -0.000033497 9 1 0.000005796 0.000001454 0.000027558 10 1 0.000030369 0.000020897 0.000119736 11 16 -0.001681380 0.000199780 0.000122535 12 8 -0.000012165 -0.000189398 -0.000619025 13 6 -0.000013704 -0.000157663 -0.000448494 14 1 -0.000001334 -0.000014557 -0.000037153 15 1 -0.000001794 -0.000012378 -0.000036644 16 6 0.000060343 -0.000404260 -0.000917133 17 1 0.000018713 -0.000006840 -0.000135274 18 1 0.000027895 -0.000099928 -0.000084553 19 8 -0.000108804 0.000595266 0.001665618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681380 RMS 0.000420515 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 = 0.012134284 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.60851 # 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 2.908732 -1.097247 -0.270066 2 6 0 1.652357 -1.560594 0.128381 3 6 0 0.627152 -0.645243 0.402374 4 6 0 0.874210 0.739853 0.293529 5 6 0 2.136242 1.194446 -0.100259 6 6 0 3.150399 0.275624 -0.387099 7 1 0 3.702386 -1.809336 -0.493730 8 1 0 1.470079 -2.629489 0.219781 9 1 0 2.327938 2.262637 -0.195265 10 1 0 4.129298 0.630170 -0.705576 11 16 0 -1.872195 -0.274422 -0.475829 12 8 0 -1.361093 1.339488 -0.334497 13 6 0 -0.275190 1.678999 0.533815 14 1 0 -0.625295 1.656878 1.583669 15 1 0 -0.056550 2.728065 0.248586 16 6 0 -0.746259 -1.084016 0.740657 17 1 0 -0.890913 -2.177016 0.690008 18 1 0 -1.029838 -0.811920 1.776337 19 8 0 -3.213579 -0.407746 0.082480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798545 2.434100 1.411161 0.000000 5 C 2.424341 2.806539 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799650 2.420702 1.398222 7 H 1.089488 2.156737 3.408105 3.888023 3.410327 8 H 2.158110 1.088171 2.163585 3.422421 3.894698 9 H 3.410533 3.895928 3.421346 2.161276 1.089407 10 H 2.159494 3.410302 3.888349 3.406734 2.158028 11 S 4.855579 3.800234 2.674973 3.027112 4.285580 12 O 4.916628 4.207804 2.904350 2.398032 3.508171 13 C 4.300130 3.791407 2.496716 1.503612 2.540048 14 H 4.848803 4.202106 2.874690 2.180347 3.267346 15 H 4.867741 4.618161 3.445331 2.195751 2.698522 16 C 3.792189 2.520986 1.480951 2.480392 3.769263 17 H 4.065089 2.676495 2.175680 3.432343 4.599450 18 H 4.447641 3.235807 2.158975 2.869167 4.191800 19 O 6.171093 5.000850 3.861340 4.251064 5.587575 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482931 0.000000 9 H 2.159042 4.308033 4.984083 0.000000 10 H 1.088748 2.485622 4.307331 2.484002 0.000000 11 S 5.053402 5.782062 4.147410 4.914927 6.073630 12 O 4.635530 5.964836 4.906683 3.805331 5.548444 13 C 3.814735 5.389381 4.659146 2.765586 4.694214 14 H 4.477461 5.921069 4.962230 3.500448 5.375959 15 H 4.086941 5.938741 5.570890 2.469699 4.778380 16 C 4.278364 4.673355 2.751718 4.639691 5.366664 17 H 4.848485 4.757607 2.449516 5.554749 5.918654 18 H 4.830900 5.342470 3.460637 4.961329 5.903914 19 O 6.417765 7.080045 5.185715 6.157637 7.457623 11 12 13 14 15 11 S 0.000000 12 O 1.698795 0.000000 13 C 2.717657 1.431230 0.000000 14 H 3.086456 2.078821 1.106914 0.000000 15 H 3.582774 1.992477 1.108918 1.803707 0.000000 16 C 1.844726 2.721644 2.810505 2.870158 3.905099 17 H 2.437612 3.692760 3.907986 3.945621 4.995081 18 H 2.463884 3.032145 2.884100 2.509132 3.976532 19 O 1.459039 2.580387 3.632125 3.635306 4.452834 16 17 18 19 16 C 0.000000 17 H 1.103693 0.000000 18 H 1.107740 1.750114 0.000000 19 O 2.641629 2.982312 2.793069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153082 0.7119368 0.5848721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3660249714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.765120094499E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=9.58D-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=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-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 0.000442878 0.000120313 0.000529367 2 6 0.000315282 0.000015818 -0.000220444 3 6 0.000076279 -0.000136833 -0.000611312 4 6 0.000044543 -0.000104403 -0.000349107 5 6 0.000149265 0.000008758 0.000237535 6 6 0.000390595 0.000167507 0.000722854 7 1 0.000041359 0.000024798 0.000083298 8 1 0.000031860 0.000001488 -0.000035504 9 1 0.000005671 0.000001723 0.000032542 10 1 0.000025873 0.000019193 0.000112958 11 16 -0.001576456 0.000165659 0.000132545 12 8 0.000038936 -0.000209186 -0.000671228 13 6 -0.000025292 -0.000146877 -0.000428167 14 1 -0.000006629 -0.000013595 -0.000036960 15 1 -0.000002508 -0.000011427 -0.000034298 16 6 0.000050768 -0.000376705 -0.000856850 17 1 0.000017642 -0.000003739 -0.000126924 18 1 0.000025432 -0.000094151 -0.000081452 19 8 -0.000045499 0.000571659 0.001601147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601147 RMS 0.000397773 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 = 0.012827511 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.87780 # 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 2.915677 -1.095252 -0.262370 2 6 0 1.656640 -1.560660 0.124975 3 6 0 0.628044 -0.647161 0.393163 4 6 0 0.874431 0.738257 0.288571 5 6 0 2.138566 1.194967 -0.096318 6 6 0 3.156373 0.278099 -0.376047 7 1 0 3.712207 -1.805999 -0.479935 8 1 0 1.475088 -2.629953 0.213189 9 1 0 2.329329 2.263542 -0.188892 10 1 0 4.137315 0.634407 -0.686114 11 16 0 -1.880732 -0.273486 -0.475391 12 8 0 -1.360266 1.337045 -0.342610 13 6 0 -0.275718 1.676802 0.527217 14 1 0 -0.626956 1.654418 1.576696 15 1 0 -0.057009 2.725964 0.242347 16 6 0 -0.745177 -1.089667 0.727499 17 1 0 -0.887978 -2.182555 0.667143 18 1 0 -1.026408 -0.827873 1.766715 19 8 0 -3.215038 -0.401207 0.101498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421523 1.401575 0.000000 4 C 2.798567 2.433851 1.411038 0.000000 5 C 2.424165 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420892 1.398150 7 H 1.089475 2.156725 3.408411 3.888035 3.410177 8 H 2.157953 1.088178 2.163640 3.422179 3.894356 9 H 3.410382 3.895580 3.421309 2.161295 1.089410 10 H 2.159556 3.410269 3.888733 3.406936 2.158028 11 S 4.870956 3.811857 2.681040 3.032850 4.295905 12 O 4.919980 4.209162 2.903759 2.398084 3.510366 13 C 4.300318 3.791696 2.497111 1.503549 2.539631 14 H 4.846968 4.202265 2.876290 2.180088 3.264688 15 H 4.867576 4.617955 3.445289 2.195609 2.697999 16 C 3.792324 2.520633 1.480988 2.481348 3.770172 17 H 4.063744 2.675029 2.175046 3.432280 4.598967 18 H 4.441702 3.229711 2.157896 2.872431 4.192831 19 O 6.180596 5.007806 3.861974 4.249368 5.589989 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482745 0.000000 9 H 2.158938 4.307926 4.983743 0.000000 10 H 1.088736 2.485721 4.307232 2.483974 0.000000 11 S 5.068189 5.799102 4.157957 4.923739 6.089792 12 O 4.639236 5.968883 4.907669 3.807248 5.552936 13 C 3.814643 5.389601 4.659621 2.764660 4.693998 14 H 4.474487 5.918831 4.963222 3.496849 5.372059 15 H 4.086597 5.938634 5.570818 2.468686 4.777971 16 C 4.279099 4.673254 2.750740 4.640729 5.367445 17 H 4.847664 4.755974 2.447513 5.554426 5.917784 18 H 4.828070 5.334664 3.452306 4.964093 5.900735 19 O 6.425292 7.092124 5.193945 6.158345 7.466588 11 12 13 14 15 11 S 0.000000 12 O 1.697741 0.000000 13 C 2.717520 1.431181 0.000000 14 H 3.082179 2.078991 1.106922 0.000000 15 H 3.582989 1.992422 1.108930 1.803757 0.000000 16 C 1.844608 2.722572 2.813157 2.874911 3.907426 17 H 2.436286 3.691916 3.910126 3.951934 4.996451 18 H 2.462570 3.040984 2.893663 2.521396 3.986626 19 O 1.459276 2.580490 3.624770 3.619388 4.446592 16 17 18 19 16 C 0.000000 17 H 1.103830 0.000000 18 H 1.107969 1.750253 0.000000 19 O 2.639331 2.984688 2.783000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233296 0.7100412 0.5832524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3121836031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.767151476187E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 0.000387894 0.000117225 0.000465587 2 6 0.000280660 0.000018213 -0.000228704 3 6 0.000066147 -0.000121086 -0.000561913 4 6 0.000041935 -0.000092406 -0.000298084 5 6 0.000135143 0.000014660 0.000265194 6 6 0.000350554 0.000159898 0.000686074 7 1 0.000036428 0.000022467 0.000072054 8 1 0.000028532 0.000002204 -0.000037140 9 1 0.000005207 0.000001764 0.000036475 10 1 0.000021810 0.000017629 0.000106800 11 16 -0.001474929 0.000131425 0.000143493 12 8 0.000077693 -0.000226712 -0.000706575 13 6 -0.000035883 -0.000137529 -0.000409877 14 1 -0.000010822 -0.000012591 -0.000036930 15 1 -0.000003218 -0.000010699 -0.000032412 16 6 0.000042711 -0.000352586 -0.000799255 17 1 0.000016676 -0.000001251 -0.000118878 18 1 0.000023384 -0.000088708 -0.000078193 19 8 0.000010078 0.000558084 0.001532283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532283 RMS 0.000376768 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 = 0.013528819 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.14710 # 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 2.922156 -1.093219 -0.255223 2 6 0 1.660630 -1.560666 0.121252 3 6 0 0.628861 -0.648989 0.384200 4 6 0 0.874621 0.736750 0.284107 5 6 0 2.140827 1.195571 -0.091766 6 6 0 3.162033 0.280627 -0.364953 7 1 0 3.721320 -1.802647 -0.467306 8 1 0 1.479732 -2.630360 0.205956 9 1 0 2.330763 2.264539 -0.181501 10 1 0 4.144933 0.638680 -0.666660 11 16 0 -1.889116 -0.272712 -0.474878 12 8 0 -1.358971 1.334284 -0.351539 13 6 0 -0.276440 1.674634 0.520544 14 1 0 -0.629466 1.652029 1.569415 15 1 0 -0.057633 2.723888 0.236073 16 6 0 -0.744151 -1.095260 0.714528 17 1 0 -0.885064 -2.187949 0.644479 18 1 0 -1.023140 -0.843763 1.757129 19 8 0 -3.215984 -0.394433 0.120760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421860 1.401729 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805852 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421071 1.398077 7 H 1.089463 2.156710 3.408708 3.888040 3.410030 8 H 2.157795 1.088185 2.163697 3.421943 3.894026 9 H 3.410238 3.895244 3.421277 2.161314 1.089413 10 H 2.159615 3.410232 3.889108 3.407127 2.158025 11 S 4.885675 3.822943 2.686970 3.038637 4.306166 12 O 4.922408 4.209781 2.902785 2.397921 3.512165 13 C 4.300448 3.791944 2.497476 1.503487 2.539213 14 H 4.845587 4.202752 2.877986 2.179915 3.262268 15 H 4.867322 4.617684 3.445216 2.195478 2.697490 16 C 3.792391 2.520228 1.481025 2.482327 3.771089 17 H 4.062367 2.673539 2.174422 3.432233 4.598509 18 H 4.435893 3.223765 2.156844 2.875640 4.193802 19 O 6.189219 5.014127 3.862258 4.247271 5.591843 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410267 2.482561 0.000000 9 H 2.158836 4.307823 4.983414 0.000000 10 H 1.088724 2.485813 4.307131 2.483950 0.000000 11 S 5.082556 5.815303 4.167874 4.932655 6.105502 12 O 4.642182 5.971859 4.907896 3.808992 5.556628 13 C 3.814507 5.389752 4.660052 2.763759 4.693740 14 H 4.471911 5.917124 4.964533 3.493398 5.368592 15 H 4.086197 5.938413 5.570671 2.467753 4.777507 16 C 4.279792 4.673067 2.749697 4.641790 5.368181 17 H 4.846836 4.754293 2.445463 5.554137 5.916907 18 H 4.825262 5.327050 3.444188 4.966738 5.897572 19 O 6.432009 7.103174 5.201575 6.158563 7.474654 11 12 13 14 15 11 S 0.000000 12 O 1.696674 0.000000 13 C 2.717305 1.431167 0.000000 14 H 3.077415 2.079232 1.106918 0.000000 15 H 3.583209 1.992427 1.108933 1.803795 0.000000 16 C 1.844510 2.723451 2.815794 2.879510 3.909746 17 H 2.434997 3.690903 3.912203 3.958063 4.997757 18 H 2.461273 3.050106 2.903278 2.533612 3.996742 19 O 1.459514 2.580703 3.616875 3.602317 4.439865 16 17 18 19 16 C 0.000000 17 H 1.103962 0.000000 18 H 1.108197 1.750397 0.000000 19 O 2.636983 2.987335 2.772754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310242 0.7082724 0.5817582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652009234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.769073703323E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 0.000340549 0.000114420 0.000409748 2 6 0.000250914 0.000020011 -0.000234437 3 6 0.000057140 -0.000107762 -0.000517584 4 6 0.000038343 -0.000082404 -0.000254928 5 6 0.000120839 0.000019091 0.000285689 6 6 0.000314548 0.000152391 0.000651414 7 1 0.000032235 0.000020491 0.000062318 8 1 0.000025749 0.000002917 -0.000038307 9 1 0.000004513 0.000001606 0.000039418 10 1 0.000018144 0.000016161 0.000101105 11 16 -0.001378319 0.000099891 0.000154332 12 8 0.000106076 -0.000241240 -0.000727042 13 6 -0.000045080 -0.000129251 -0.000393090 14 1 -0.000014022 -0.000011564 -0.000036960 15 1 -0.000003869 -0.000010132 -0.000030887 16 6 0.000035824 -0.000331220 -0.000745211 17 1 0.000015783 0.000000803 -0.000111286 18 1 0.000021660 -0.000083630 -0.000074953 19 8 0.000058974 0.000549421 0.001460660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460660 RMS 0.000357201 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 = 0.014252295 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.41640 # 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 2.928210 -1.091151 -0.248586 2 6 0 1.664358 -1.560618 0.117241 3 6 0 0.629604 -0.650741 0.375471 4 6 0 0.874765 0.735317 0.280086 5 6 0 2.143000 1.196246 -0.086670 6 6 0 3.167391 0.283199 -0.353833 7 1 0 3.729797 -1.799279 -0.455751 8 1 0 1.484060 -2.630715 0.198140 9 1 0 2.332192 2.265612 -0.173203 10 1 0 4.152161 0.642983 -0.647220 11 16 0 -1.897330 -0.272099 -0.474286 12 8 0 -1.357290 1.331220 -0.361157 13 6 0 -0.277348 1.672494 0.513794 14 1 0 -0.632719 1.649739 1.561856 15 1 0 -0.058417 2.721827 0.229725 16 6 0 -0.743177 -1.100810 0.701758 17 1 0 -0.882168 -2.193209 0.622041 18 1 0 -1.020005 -0.859589 1.747596 19 8 0 -3.216429 -0.387386 0.140178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421238 1.398001 7 H 1.089452 2.156691 3.408998 3.888038 3.409885 8 H 2.157636 1.088192 2.163755 3.421714 3.893707 9 H 3.410099 3.894918 3.421251 2.161334 1.089415 10 H 2.159673 3.410194 3.889476 3.407308 2.158019 11 S 4.899757 3.833511 2.692741 3.044417 4.316312 12 O 4.924029 4.209744 2.901472 2.397574 3.513629 13 C 4.300530 3.792161 2.497822 1.503424 2.538789 14 H 4.844625 4.203554 2.879787 2.179819 3.260047 15 H 4.866983 4.617352 3.445117 2.195356 2.696987 16 C 3.792404 2.519783 1.481065 2.483325 3.772015 17 H 4.060973 2.672039 2.173812 3.432202 4.598077 18 H 4.430211 3.217967 2.155820 2.878796 4.194710 19 O 6.197016 5.019869 3.862213 4.244750 5.593105 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410157 2.482377 0.000000 9 H 2.158736 4.307722 4.983095 0.000000 10 H 1.088712 2.485899 4.307029 2.483929 0.000000 11 S 5.096494 5.830710 4.177202 4.941607 6.120753 12 O 4.644473 5.973895 4.907444 3.810602 5.559636 13 C 3.814333 5.389846 4.660451 2.762870 4.693442 14 H 4.469689 5.915911 4.966161 3.490046 5.365506 15 H 4.085741 5.938084 5.570452 2.466879 4.776986 16 C 4.280454 4.672813 2.748604 4.642870 5.368881 17 H 4.846014 4.752582 2.443386 5.553882 5.916036 18 H 4.822474 5.319622 3.436284 4.969263 5.894419 19 O 6.437925 7.113271 5.208692 6.158229 7.481830 11 12 13 14 15 11 S 0.000000 12 O 1.695604 0.000000 13 C 2.717000 1.431182 0.000000 14 H 3.072227 2.079528 1.106906 0.000000 15 H 3.583410 1.992486 1.108930 1.803821 0.000000 16 C 1.844426 2.724277 2.818428 2.884005 3.912066 17 H 2.433751 3.689717 3.914228 3.964054 4.999005 18 H 2.460001 3.059451 2.912945 2.545823 4.006885 19 O 1.459753 2.580957 3.608447 3.584216 4.432636 16 17 18 19 16 C 0.000000 17 H 1.104087 0.000000 18 H 1.108422 1.750548 0.000000 19 O 2.634639 2.990311 2.762435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383982 0.7066243 0.5803841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2246866149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.770894954827E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 0.000299756 0.000111575 0.000361371 2 6 0.000225414 0.000021348 -0.000237382 3 6 0.000049202 -0.000096415 -0.000477745 4 6 0.000034169 -0.000074085 -0.000218753 5 6 0.000106771 0.000022098 0.000299566 6 6 0.000282102 0.000144838 0.000618454 7 1 0.000028635 0.000018820 0.000053985 8 1 0.000023420 0.000003610 -0.000038974 9 1 0.000003679 0.000001282 0.000041456 10 1 0.000014837 0.000014763 0.000095771 11 16 -0.001286886 0.000072467 0.000164309 12 8 0.000125602 -0.000252274 -0.000734421 13 6 -0.000052671 -0.000121719 -0.000377429 14 1 -0.000016333 -0.000010523 -0.000036945 15 1 -0.000004426 -0.000009667 -0.000029646 16 6 0.000029853 -0.000312068 -0.000695060 17 1 0.000014942 0.000002571 -0.000104212 18 1 0.000020190 -0.000078918 -0.000071857 19 8 0.000101744 0.000542297 0.001387514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387514 RMS 0.000338753 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 = 0.015005589 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.68572 # 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 2.933881 -1.089051 -0.242408 2 6 0 1.667854 -1.560521 0.112974 3 6 0 0.630278 -0.652429 0.366956 4 6 0 0.874851 0.733944 0.276447 5 6 0 2.145067 1.196977 -0.081101 6 6 0 3.172458 0.285808 -0.342694 7 1 0 3.737711 -1.795895 -0.445161 8 1 0 1.488120 -2.631020 0.189808 9 1 0 2.333577 2.266744 -0.164112 10 1 0 4.159018 0.647308 -0.627801 11 16 0 -1.905366 -0.271637 -0.473613 12 8 0 -1.355303 1.327875 -0.371340 13 6 0 -0.278424 1.670381 0.506965 14 1 0 -0.636605 1.647572 1.554048 15 1 0 -0.059350 2.719775 0.223264 16 6 0 -0.742249 -1.106327 0.689182 17 1 0 -0.879288 -2.198347 0.599819 18 1 0 -1.016983 -0.875363 1.738120 19 8 0 -3.216382 -0.380050 0.159682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801173 2.421396 1.397924 7 H 1.089441 2.156670 3.409281 3.888030 3.409742 8 H 2.157476 1.088198 2.163815 3.421489 3.893396 9 H 3.409964 3.894602 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889841 3.407480 2.158012 11 S 4.913240 3.843593 2.698341 3.050146 4.326303 12 O 4.924962 4.209141 2.899865 2.397075 3.514820 13 C 4.300573 3.792356 2.498157 1.503362 2.538355 14 H 4.844041 4.204651 2.881698 2.179789 3.257983 15 H 4.866563 4.616962 3.444995 2.195241 2.696480 16 C 3.792372 2.519307 1.481109 2.484344 3.772949 17 H 4.059574 2.670538 2.173218 3.432187 4.597674 18 H 4.424644 3.212303 2.154821 2.881908 4.195560 19 O 6.204038 5.025083 3.861857 4.241793 5.593758 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410049 2.482193 0.000000 9 H 2.158639 4.307624 4.982785 0.000000 10 H 1.088701 2.485980 4.306926 2.483912 0.000000 11 S 5.110007 5.845382 4.185995 4.950536 6.135550 12 O 4.646217 5.975130 4.906402 3.812119 5.562075 13 C 3.814125 5.389895 4.660828 2.761982 4.693109 14 H 4.467773 5.915146 4.968094 3.486751 5.362741 15 H 4.085228 5.937655 5.570169 2.466049 4.776407 16 C 4.281091 4.672503 2.747473 4.643967 5.369553 17 H 4.845204 4.750856 2.441298 5.553659 5.915178 18 H 4.819701 5.312364 3.428577 4.971677 5.891272 19 O 6.443060 7.122490 5.215372 6.157305 7.488132 11 12 13 14 15 11 S 0.000000 12 O 1.694541 0.000000 13 C 2.716598 1.431222 0.000000 14 H 3.066680 2.079868 1.106886 0.000000 15 H 3.583567 1.992594 1.108921 1.803837 0.000000 16 C 1.844353 2.725047 2.821072 2.888445 3.914395 17 H 2.432550 3.688357 3.916212 3.969955 5.000201 18 H 2.458754 3.068964 2.922674 2.558080 4.017071 19 O 1.459993 2.581203 3.599509 3.565215 4.424907 16 17 18 19 16 C 0.000000 17 H 1.104206 0.000000 18 H 1.108645 1.750707 0.000000 19 O 2.632334 2.993648 2.752119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454581 0.7050893 0.5791229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1901554151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.772621343901E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 0.000264576 0.000108550 0.000319845 2 6 0.000203503 0.000022320 -0.000237506 3 6 0.000042256 -0.000086762 -0.000441873 4 6 0.000029763 -0.000067082 -0.000188766 5 6 0.000093139 0.000023790 0.000307481 6 6 0.000252836 0.000137094 0.000586841 7 1 0.000025512 0.000017399 0.000046925 8 1 0.000021466 0.000004267 -0.000039141 9 1 0.000002763 0.000000833 0.000042659 10 1 0.000011838 0.000013412 0.000090723 11 16 -0.001200696 0.000049684 0.000173148 12 8 0.000137519 -0.000259607 -0.000730424 13 6 -0.000058551 -0.000114686 -0.000362559 14 1 -0.000017860 -0.000009471 -0.000036807 15 1 -0.000004864 -0.000009269 -0.000028626 16 6 0.000024627 -0.000294694 -0.000648775 17 1 0.000014144 0.000004174 -0.000097663 18 1 0.000018933 -0.000074559 -0.000068991 19 8 0.000139096 0.000534605 0.001313508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313508 RMS 0.000321137 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 = 0.015815706 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.95504 # 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 2.939212 -1.086925 -0.236629 2 6 0 1.671149 -1.560383 0.108489 3 6 0 0.630884 -0.654067 0.358631 4 6 0 0.874869 0.732618 0.273133 5 6 0 2.147016 1.197749 -0.075129 6 6 0 3.177251 0.288441 -0.331544 7 1 0 3.745135 -1.792498 -0.435412 8 1 0 1.491958 -2.631278 0.181034 9 1 0 2.334886 2.267917 -0.154342 10 1 0 4.165521 0.651643 -0.608402 11 16 0 -1.913223 -0.271309 -0.472860 12 8 0 -1.353084 1.324278 -0.381972 13 6 0 -0.279653 1.668297 0.500053 14 1 0 -0.641016 1.645551 1.546017 15 1 0 -0.060417 2.717724 0.216655 16 6 0 -0.741365 -1.111826 0.676781 17 1 0 -0.876424 -2.203375 0.577779 18 1 0 -1.014052 -0.891110 1.728689 19 8 0 -3.215856 -0.372430 0.179218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798590 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801544 2.421546 1.397846 7 H 1.089431 2.156646 3.409559 3.888016 3.409599 8 H 2.157316 1.088204 2.163875 3.421268 3.893093 9 H 3.409831 3.894292 3.421221 2.161372 1.089417 10 H 2.159784 3.410115 3.890205 3.407646 2.158003 11 S 4.926171 3.853233 2.703768 3.055787 4.336112 12 O 4.925325 4.208064 2.898011 2.396456 3.515801 13 C 4.300586 3.792535 2.498489 1.503300 2.537907 14 H 4.843788 4.206020 2.883722 2.179814 3.256034 15 H 4.866066 4.616516 3.444855 2.195130 2.695964 16 C 3.792306 2.518805 1.481158 2.485381 3.773891 17 H 4.058177 2.669045 2.172639 3.432185 4.597295 18 H 4.419176 3.206754 2.153848 2.884989 4.196360 19 O 6.210338 5.029816 3.861207 4.238394 5.593796 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482008 0.000000 9 H 2.158542 4.307525 4.982481 0.000000 10 H 1.088689 2.486056 4.306822 2.483896 0.000000 11 S 5.123106 5.859389 4.194317 4.959391 6.149906 12 O 4.647519 5.975699 4.904861 3.813580 5.564055 13 C 3.813887 5.389909 4.661193 2.761086 4.692742 14 H 4.466110 5.914775 4.970314 3.483469 5.360240 15 H 4.084658 5.937131 5.569826 2.465247 4.775769 16 C 4.281707 4.672148 2.746312 4.645078 5.370200 17 H 4.844409 4.749124 2.439209 5.553465 5.914335 18 H 4.816940 5.305251 3.421039 4.973997 5.888128 19 O 6.447437 7.130901 5.221677 6.155765 7.493584 11 12 13 14 15 11 S 0.000000 12 O 1.693492 0.000000 13 C 2.716097 1.431283 0.000000 14 H 3.060838 2.080240 1.106861 0.000000 15 H 3.583663 1.992745 1.108908 1.803844 0.000000 16 C 1.844287 2.725759 2.823738 2.892883 3.916741 17 H 2.431393 3.686823 3.918165 3.975818 5.001349 18 H 2.457535 3.078600 2.932482 2.570443 4.027325 19 O 1.460234 2.581409 3.590096 3.545446 4.416701 16 17 18 19 16 C 0.000000 17 H 1.104319 0.000000 18 H 1.108866 1.750878 0.000000 19 O 2.630092 2.997357 2.741866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522114 0.7036594 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 341.1610688142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.774257211109E-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=9.33D-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=6.28D-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 0.000234116 0.000105191 0.000284485 2 6 0.000184666 0.000022992 -0.000234952 3 6 0.000036194 -0.000078482 -0.000409442 4 6 0.000025370 -0.000061155 -0.000164189 5 6 0.000080124 0.000024305 0.000310059 6 6 0.000226374 0.000129167 0.000556294 7 1 0.000022774 0.000016174 0.000041000 8 1 0.000019818 0.000004874 -0.000038838 9 1 0.000001812 0.000000296 0.000043114 10 1 0.000009103 0.000012095 0.000085905 11 16 -0.001119499 0.000031536 0.000180765 12 8 0.000142956 -0.000263227 -0.000716702 13 6 -0.000062718 -0.000107969 -0.000348189 14 1 -0.000018704 -0.000008415 -0.000036482 15 1 -0.000005172 -0.000008907 -0.000027765 16 6 0.000020008 -0.000278719 -0.000606103 17 1 0.000013381 0.000005710 -0.000091602 18 1 0.000017856 -0.000070521 -0.000066407 19 8 0.000171540 0.000525054 0.001239049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239049 RMS 0.000304106 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 = 0.016708975 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.22437 # 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 2.944245 -1.084778 -0.231189 2 6 0 1.674271 -1.560208 0.103823 3 6 0 0.631428 -0.655663 0.350469 4 6 0 0.874813 0.731326 0.270082 5 6 0 2.148837 1.198548 -0.068819 6 6 0 3.181788 0.291089 -0.320382 7 1 0 3.752135 -1.789090 -0.426376 8 1 0 1.495617 -2.631493 0.171892 9 1 0 2.336095 2.269115 -0.144004 10 1 0 4.171693 0.655978 -0.589015 11 16 0 -1.920908 -0.271094 -0.472026 12 8 0 -1.350703 1.320460 -0.392945 13 6 0 -0.281014 1.666243 0.493053 14 1 0 -0.645843 1.643695 1.537787 15 1 0 -0.061600 2.715671 0.209865 16 6 0 -0.740519 -1.117318 0.664526 17 1 0 -0.873574 -2.208302 0.555873 18 1 0 -1.011193 -0.906863 1.719284 19 8 0 -3.214863 -0.364541 0.198748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423137 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 1.089422 2.156622 3.409833 3.887998 3.409456 8 H 2.157156 1.088210 2.163935 3.421051 3.892794 9 H 3.409698 3.893988 3.421216 2.161390 1.089418 10 H 2.159838 3.410076 3.890567 3.407806 2.157993 11 S 4.938603 3.862477 2.709024 3.061311 4.345716 12 O 4.925232 4.206601 2.895957 2.395748 3.516632 13 C 4.300574 3.792707 2.498825 1.503237 2.537443 14 H 4.843819 4.207633 2.885861 2.179883 3.254163 15 H 4.865496 4.616020 3.444699 2.195022 2.695433 16 C 3.792210 2.518283 1.481214 2.486437 3.774839 17 H 4.056787 2.667563 2.172075 3.432193 4.596938 18 H 4.413785 3.201296 2.152896 2.888056 4.197125 19 O 6.215963 5.034109 3.860275 4.234556 5.593220 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481821 0.000000 9 H 2.158446 4.307427 4.982183 0.000000 10 H 1.088678 2.486129 4.306718 2.483881 0.000000 11 S 5.135810 5.872802 4.202232 4.968132 6.163841 12 O 4.648477 5.975732 4.902908 3.815022 5.565684 13 C 3.813623 5.389895 4.661555 2.760173 4.692345 14 H 4.464649 5.914741 4.972802 3.480162 5.357941 15 H 4.084033 5.936519 5.569428 2.464463 4.775072 16 C 4.282306 4.671754 2.745126 4.646203 5.370826 17 H 4.843629 4.747393 2.437129 5.553293 5.913509 18 H 4.814189 5.298253 3.413630 4.976245 5.884983 19 O 6.451084 7.138569 5.227658 6.153597 7.498215 11 12 13 14 15 11 S 0.000000 12 O 1.692464 0.000000 13 C 2.715494 1.431360 0.000000 14 H 3.054760 2.080633 1.106832 0.000000 15 H 3.583681 1.992933 1.108891 1.803843 0.000000 16 C 1.844225 2.726414 2.826439 2.897369 3.919115 17 H 2.430280 3.685115 3.920099 3.981696 5.002454 18 H 2.456343 3.088324 2.942393 2.582977 4.037676 19 O 1.460476 2.581554 3.580247 3.525039 4.408049 16 17 18 19 16 C 0.000000 17 H 1.104425 0.000000 18 H 1.109085 1.751060 0.000000 19 O 2.627927 3.001437 2.731721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586654 0.7023264 0.5769063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368659931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.775805461122E-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=4.62D-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=4.55D-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 0.000207605 0.000101436 0.000254549 2 6 0.000168409 0.000023413 -0.000229946 3 6 0.000030923 -0.000071326 -0.000379945 4 6 0.000021189 -0.000056071 -0.000144259 5 6 0.000067822 0.000023812 0.000307939 6 6 0.000202390 0.000121060 0.000526561 7 1 0.000020346 0.000015096 0.000036069 8 1 0.000018420 0.000005420 -0.000038103 9 1 0.000000861 -0.000000295 0.000042902 10 1 0.000006590 0.000010802 0.000081266 11 16 -0.001042903 0.000017700 0.000187172 12 8 0.000142963 -0.000263267 -0.000694839 13 6 -0.000065231 -0.000101442 -0.000334045 14 1 -0.000018968 -0.000007361 -0.000035928 15 1 -0.000005349 -0.000008560 -0.000027011 16 6 0.000015883 -0.000263818 -0.000566666 17 1 0.000012645 0.000007251 -0.000085973 18 1 0.000016929 -0.000066758 -0.000064130 19 8 0.000199474 0.000512907 0.001164387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164387 RMS 0.000287467 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 = 0.017712053 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.49371 # 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 2.949020 -1.082616 -0.226025 2 6 0 1.677248 -1.560001 0.099010 3 6 0 0.631914 -0.657228 0.342440 4 6 0 0.874678 0.730058 0.267238 5 6 0 2.150524 1.199360 -0.062234 6 6 0 3.186087 0.293741 -0.309207 7 1 0 3.758776 -1.785673 -0.417924 8 1 0 1.499137 -2.631666 0.162451 9 1 0 2.337184 2.270320 -0.133200 10 1 0 4.177555 0.660303 -0.569629 11 16 0 -1.928427 -0.270973 -0.471115 12 8 0 -1.348224 1.316453 -0.404162 13 6 0 -0.282489 1.664221 0.485960 14 1 0 -0.650989 1.642021 1.529380 15 1 0 -0.062879 2.713613 0.202865 16 6 0 -0.739708 -1.122816 0.652383 17 1 0 -0.870737 -2.213138 0.534037 18 1 0 -1.008391 -0.922658 1.709880 19 8 0 -3.213412 -0.356405 0.218243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804293 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 1.089413 2.156596 3.410104 3.887978 3.409313 8 H 2.156996 1.088216 2.163995 3.420836 3.892499 9 H 3.409566 3.893687 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890929 3.407962 2.157982 11 S 4.950588 3.871373 2.714114 3.066696 4.355101 12 O 4.924791 4.204837 2.893748 2.394980 3.517366 13 C 4.300544 3.792876 2.499171 1.503175 2.536959 14 H 4.844085 4.209465 2.888116 2.179986 3.252331 15 H 4.864857 4.615475 3.444531 2.194915 2.694883 16 C 3.792088 2.517743 1.481277 2.487513 3.775793 17 H 4.055407 2.666096 2.171526 3.432209 4.596597 18 H 4.408448 3.195898 2.151963 2.891130 4.197867 19 O 6.220959 5.037998 3.859074 4.230282 5.592038 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409732 2.481634 0.000000 9 H 2.158351 4.307328 4.981887 0.000000 10 H 1.088667 2.486200 4.306614 2.483866 0.000000 11 S 5.148142 5.885696 4.209807 4.976725 6.177378 12 O 4.649186 5.975351 4.900628 3.816479 5.567058 13 C 3.813334 5.389860 4.661919 2.759239 4.691919 14 H 4.463340 5.914990 4.975534 3.476795 5.355786 15 H 4.083354 5.935824 5.568980 2.463686 4.774318 16 C 4.282890 4.671326 2.743918 4.647340 5.371433 17 H 4.842863 4.745666 2.435065 5.553140 5.912698 18 H 4.811443 5.291335 3.406308 4.978446 5.881833 19 O 6.454028 7.145553 5.233359 6.150798 7.502055 11 12 13 14 15 11 S 0.000000 12 O 1.691461 0.000000 13 C 2.714789 1.431451 0.000000 14 H 3.048504 2.081038 1.106802 0.000000 15 H 3.583611 1.993150 1.108871 1.803836 0.000000 16 C 1.844163 2.727016 2.829190 2.901951 3.921524 17 H 2.429207 3.683236 3.922023 3.987638 5.003518 18 H 2.455178 3.098109 2.952432 2.595746 4.048155 19 O 1.460719 2.581622 3.570002 3.504112 4.398990 16 17 18 19 16 C 0.000000 17 H 1.104526 0.000000 18 H 1.109303 1.751255 0.000000 19 O 2.625848 3.005879 2.721717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648270 0.7010821 0.5759338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1169898381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.777267906513E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 0.000184363 0.000097250 0.000229294 2 6 0.000154301 0.000023622 -0.000222751 3 6 0.000026348 -0.000065074 -0.000352902 4 6 0.000017378 -0.000051629 -0.000128246 5 6 0.000056288 0.000022482 0.000301750 6 6 0.000180586 0.000112807 0.000497411 7 1 0.000018169 0.000014122 0.000031988 8 1 0.000017224 0.000005898 -0.000036987 9 1 -0.000000067 -0.000000910 0.000042109 10 1 0.000004264 0.000009530 0.000076764 11 16 -0.000970463 0.000007705 0.000192417 12 8 0.000138543 -0.000259964 -0.000666328 13 6 -0.000066210 -0.000095018 -0.000319891 14 1 -0.000018752 -0.000006323 -0.000035125 15 1 -0.000005401 -0.000008215 -0.000026308 16 6 0.000012153 -0.000249706 -0.000530017 17 1 0.000011934 0.000008853 -0.000080707 18 1 0.000016132 -0.000063224 -0.000062165 19 8 0.000223208 0.000497794 0.001089693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089693 RMS 0.000271078 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 = 0.018855199 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.76305 # 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 2.953572 -1.080444 -0.221076 2 6 0 1.680106 -1.559768 0.094085 3 6 0 0.632347 -0.658770 0.334516 4 6 0 0.874461 0.728805 0.264547 5 6 0 2.152074 1.200173 -0.055431 6 6 0 3.190165 0.296388 -0.298014 7 1 0 3.765114 -1.782252 -0.409932 8 1 0 1.502550 -2.631801 0.152780 9 1 0 2.338136 2.271519 -0.122026 10 1 0 4.183127 0.664606 -0.550232 11 16 0 -1.935792 -0.270923 -0.470126 12 8 0 -1.345703 1.312290 -0.415540 13 6 0 -0.284058 1.662234 0.478769 14 1 0 -0.656361 1.640543 1.520816 15 1 0 -0.064235 2.711548 0.195630 16 6 0 -0.738927 -1.128329 0.640314 17 1 0 -0.867912 -2.217888 0.512203 18 1 0 -1.005629 -0.938537 1.700446 19 8 0 -3.211516 -0.348049 0.237684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423753 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802651 2.421970 1.397607 7 H 1.089404 2.156569 3.410373 3.887955 3.409168 8 H 2.156837 1.088222 2.164055 3.420622 3.892205 9 H 3.409432 3.893387 3.421219 2.161423 1.089420 10 H 2.159942 3.410000 3.891291 3.408116 2.157971 11 S 4.962180 3.879970 2.719046 3.071925 4.364257 12 O 4.924099 4.202850 2.891426 2.394181 3.518052 13 C 4.300501 3.793048 2.499533 1.503113 2.536456 14 H 4.844541 4.211488 2.890487 2.180114 3.250506 15 H 4.864155 4.614886 3.444352 2.194806 2.694311 16 C 3.791943 2.517186 1.481347 2.488607 3.776753 17 H 4.054037 2.664646 2.170991 3.432229 4.596267 18 H 4.403142 3.190532 2.151046 2.894232 4.198604 19 O 6.225365 5.041512 3.857617 4.225583 5.590260 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409626 2.481446 0.000000 9 H 2.158255 4.307227 4.981593 0.000000 10 H 1.088656 2.486269 4.306509 2.483852 0.000000 11 S 5.160125 5.898141 4.217102 4.985142 6.190541 12 O 4.649727 5.974669 4.898100 3.817976 5.568267 13 C 3.813024 5.389811 4.662293 2.758276 4.691465 14 H 4.462136 5.915467 4.978489 3.473338 5.353722 15 H 4.082622 5.935053 5.568486 2.462909 4.773507 16 C 4.283461 4.670869 2.742688 4.648488 5.372023 17 H 4.842110 4.743948 2.433023 5.552996 5.911898 18 H 4.808697 5.284462 3.399026 4.980626 5.878675 19 O 6.456298 7.151902 5.238812 6.147371 7.505134 11 12 13 14 15 11 S 0.000000 12 O 1.690487 0.000000 13 C 2.713986 1.431551 0.000000 14 H 3.042120 2.081446 1.106771 0.000000 15 H 3.583446 1.993392 1.108851 1.803825 0.000000 16 C 1.844101 2.727567 2.832003 2.906674 3.923978 17 H 2.428171 3.681189 3.923946 3.993688 5.004544 18 H 2.454036 3.107936 2.962629 2.608814 4.058795 19 O 1.460964 2.581606 3.559406 3.482778 4.389565 16 17 18 19 16 C 0.000000 17 H 1.104622 0.000000 18 H 1.109518 1.751464 0.000000 19 O 2.623861 3.010671 2.711878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707021 0.6999189 0.5750406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009050501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000166 -0.000158 -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) = -0.778645585108E-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=9.30D-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 0.000163809 0.000092634 0.000207974 2 6 0.000141955 0.000023655 -0.000213647 3 6 0.000022385 -0.000059544 -0.000327864 4 6 0.000014048 -0.000047664 -0.000115449 5 6 0.000045556 0.000020491 0.000292093 6 6 0.000160697 0.000104453 0.000468661 7 1 0.000016190 0.000013216 0.000028623 8 1 0.000016185 0.000006304 -0.000035541 9 1 -0.000000952 -0.000001525 0.000040816 10 1 0.000002097 0.000008274 0.000072360 11 16 -0.000901743 0.000001001 0.000196569 12 8 0.000130645 -0.000253626 -0.000632551 13 6 -0.000065820 -0.000088647 -0.000305527 14 1 -0.000018145 -0.000005314 -0.000034073 15 1 -0.000005339 -0.000007864 -0.000025609 16 6 0.000008733 -0.000236142 -0.000495701 17 1 0.000011243 0.000010553 -0.000075731 18 1 0.000015443 -0.000059866 -0.000060502 19 8 0.000243015 0.000479611 0.001015098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015098 RMS 0.000254847 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 = 0.020173099 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.03239 # 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 2.957933 -1.078268 -0.216284 2 6 0 1.682865 -1.559512 0.089078 3 6 0 0.632731 -0.660295 0.326670 4 6 0 0.874161 0.727558 0.261958 5 6 0 2.153484 1.200977 -0.048461 6 6 0 3.194038 0.299021 -0.286800 7 1 0 3.771199 -1.778828 -0.402283 8 1 0 1.505886 -2.631901 0.142937 9 1 0 2.338942 2.272698 -0.110569 10 1 0 4.188429 0.668879 -0.530811 11 16 0 -1.943014 -0.270924 -0.469060 12 8 0 -1.343190 1.308002 -0.427004 13 6 0 -0.285704 1.660285 0.471474 14 1 0 -0.661880 1.639272 1.512113 15 1 0 -0.065648 2.709474 0.188140 16 6 0 -0.738174 -1.133866 0.628280 17 1 0 -0.865098 -2.222556 0.490303 18 1 0 -1.002895 -0.954540 1.690951 19 8 0 -3.209183 -0.339504 0.257058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803694 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803020 2.422108 1.397527 7 H 1.089396 2.156542 3.410641 3.887932 3.409022 8 H 2.156677 1.088228 2.164114 3.420411 3.891911 9 H 3.409296 3.893088 3.421225 2.161438 1.089421 10 H 2.159993 3.409962 3.891653 3.408268 2.157959 11 S 4.973427 3.888312 2.723831 3.076984 4.373179 12 O 4.923246 4.200713 2.889028 2.393373 3.518733 13 C 4.300449 3.793228 2.499916 1.503052 2.535929 14 H 4.845144 4.213677 2.892974 2.180259 3.248657 15 H 4.863393 4.614256 3.444164 2.194694 2.693714 16 C 3.791778 2.516613 1.481424 2.489722 3.777719 17 H 4.052680 2.663216 2.170467 3.432249 4.595942 18 H 4.397842 3.185168 2.150143 2.897381 4.199350 19 O 6.229216 5.044677 3.855912 4.220467 5.587900 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481257 0.000000 9 H 2.158159 4.307125 4.981299 0.000000 10 H 1.088646 2.486337 4.306404 2.483836 0.000000 11 S 5.171785 5.910200 4.224176 4.993363 6.203356 12 O 4.650177 5.973785 4.895397 3.819538 5.569386 13 C 3.812693 5.389751 4.662681 2.757280 4.690983 14 H 4.460993 5.916122 4.981643 3.469763 5.351700 15 H 4.081839 5.934211 5.567949 2.462124 4.772640 16 C 4.284020 4.670383 2.741436 4.649647 5.372596 17 H 4.841365 4.742241 2.431006 5.552857 5.911108 18 H 4.805951 5.277599 3.391736 4.982812 5.875505 19 O 6.457920 7.157661 5.244043 6.143325 7.507478 11 12 13 14 15 11 S 0.000000 12 O 1.689546 0.000000 13 C 2.713088 1.431658 0.000000 14 H 3.035654 2.081850 1.106743 0.000000 15 H 3.583182 1.993651 1.108829 1.803810 0.000000 16 C 1.844034 2.728075 2.834889 2.911576 3.926485 17 H 2.427168 3.678976 3.925876 3.999888 5.005531 18 H 2.452917 3.117793 2.973011 2.622238 4.069628 19 O 1.461210 2.581500 3.548501 3.461137 4.379821 16 17 18 19 16 C 0.000000 17 H 1.104713 0.000000 18 H 1.109733 1.751687 0.000000 19 O 2.621966 3.015796 2.702226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762947 0.6988299 0.5742192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881119987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.779939034941E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=6.95D-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 0.000145420 0.000087592 0.000189912 2 6 0.000131065 0.000023529 -0.000202924 3 6 0.000018945 -0.000054556 -0.000304424 4 6 0.000011240 -0.000044049 -0.000105214 5 6 0.000035672 0.000018000 0.000279537 6 6 0.000142482 0.000096069 0.000440139 7 1 0.000014371 0.000012353 0.000025840 8 1 0.000015267 0.000006637 -0.000033816 9 1 -0.000001778 -0.000002121 0.000039114 10 1 0.000000067 0.000007037 0.000068020 11 16 -0.000836304 -0.000002969 0.000199659 12 8 0.000120137 -0.000244607 -0.000594775 13 6 -0.000064228 -0.000082306 -0.000290793 14 1 -0.000017234 -0.000004347 -0.000032784 15 1 -0.000005178 -0.000007506 -0.000024874 16 6 0.000005572 -0.000222935 -0.000463263 17 1 0.000010568 0.000012383 -0.000070973 18 1 0.000014842 -0.000056637 -0.000059129 19 8 0.000259074 0.000458432 0.000940748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940748 RMS 0.000238721 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 = 0.021702211 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.30174 # 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 2.962129 -1.076094 -0.211596 2 6 0 1.685544 -1.559238 0.084019 3 6 0 0.633071 -0.661808 0.318877 4 6 0 0.873778 0.726313 0.259428 5 6 0 2.154756 1.201762 -0.041372 6 6 0 3.197721 0.301630 -0.275559 7 1 0 3.777074 -1.775409 -0.394870 8 1 0 1.509172 -2.631968 0.132982 9 1 0 2.339592 2.273847 -0.098907 10 1 0 4.193476 0.673111 -0.511354 11 16 0 -1.950104 -0.270959 -0.467917 12 8 0 -1.340730 1.303620 -0.438495 13 6 0 -0.287411 1.658376 0.464073 14 1 0 -0.667473 1.638216 1.503288 15 1 0 -0.067099 2.707393 0.180381 16 6 0 -0.737445 -1.139437 0.616242 17 1 0 -0.862292 -2.227142 0.468266 18 1 0 -1.000177 -0.970707 1.681362 19 8 0 -3.206421 -0.330800 0.276356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424366 1.402940 0.000000 4 C 2.798526 2.431764 1.410090 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397446 7 H 1.089388 2.156515 3.410908 3.887910 3.408874 8 H 2.156516 1.088234 2.164173 3.420200 3.891615 9 H 3.409158 3.892786 3.421232 2.161453 1.089422 10 H 2.160044 3.409923 3.892015 3.408421 2.157947 11 S 4.984374 3.896439 2.728479 3.081865 4.381863 12 O 4.922308 4.198489 2.886590 2.392577 3.519446 13 C 4.300391 3.793420 2.500324 1.502991 2.535380 14 H 4.845855 4.216008 2.895574 2.180414 3.246758 15 H 4.862576 4.613587 3.443970 2.194579 2.693091 16 C 3.791593 2.516023 1.481509 2.490859 3.778690 17 H 4.051335 2.661806 2.169953 3.432265 4.595616 18 H 4.392524 3.179776 2.149252 2.900600 4.200124 19 O 6.232541 5.047512 3.853968 4.214949 5.584972 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481068 0.000000 9 H 2.158061 4.307020 4.981003 0.000000 10 H 1.088635 2.486405 4.306298 2.483819 0.000000 11 S 5.183142 5.921931 4.231080 5.001370 6.215846 12 O 4.650598 5.972791 4.892584 3.821182 5.570484 13 C 3.812343 5.389684 4.663088 2.756247 4.690475 14 H 4.459874 5.916910 4.984977 3.466049 5.349676 15 H 4.081008 5.933303 5.567374 2.461326 4.771719 16 C 4.284567 4.669870 2.740160 4.650818 5.373154 17 H 4.840626 4.740546 2.429021 5.552715 5.910322 18 H 4.803200 5.270712 3.384392 4.985033 5.872323 19 O 6.458917 7.162865 5.249071 6.138670 7.509114 11 12 13 14 15 11 S 0.000000 12 O 1.688639 0.000000 13 C 2.712101 1.431768 0.000000 14 H 3.029149 2.082246 1.106716 0.000000 15 H 3.582817 1.993921 1.108808 1.803793 0.000000 16 C 1.843962 2.728543 2.837859 2.916694 3.929051 17 H 2.426196 3.676601 3.927818 4.006271 5.006480 18 H 2.451818 3.127672 2.983607 2.636073 4.080686 19 O 1.461457 2.581306 3.537326 3.439279 4.369801 16 17 18 19 16 C 0.000000 17 H 1.104801 0.000000 18 H 1.109946 1.751925 0.000000 19 O 2.620164 3.021239 2.692774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816072 0.6978089 0.5734624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781535665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.781148516073E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 0.000128799 0.000082176 0.000174442 2 6 0.000121310 0.000023278 -0.000190879 3 6 0.000015959 -0.000050001 -0.000282225 4 6 0.000009017 -0.000040662 -0.000096962 5 6 0.000026611 0.000015162 0.000264646 6 6 0.000125748 0.000087700 0.000411717 7 1 0.000012677 0.000011514 0.000023535 8 1 0.000014442 0.000006899 -0.000031856 9 1 -0.000002533 -0.000002683 0.000037069 10 1 -0.000001837 0.000005823 0.000063723 11 16 -0.000773747 -0.000004737 0.000201680 12 8 0.000107826 -0.000233301 -0.000554116 13 6 -0.000061632 -0.000075993 -0.000275575 14 1 -0.000016097 -0.000003433 -0.000031284 15 1 -0.000004935 -0.000007139 -0.000024070 16 6 0.000002626 -0.000209938 -0.000432263 17 1 0.000009910 0.000014358 -0.000066365 18 1 0.000014313 -0.000053492 -0.000058023 19 8 0.000271545 0.000434467 0.000866804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866804 RMS 0.000222680 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 = 0.023488879 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.57109 # 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 2.966185 -1.073927 -0.206963 2 6 0 1.688161 -1.558951 0.078936 3 6 0 0.633369 -0.663313 0.311114 4 6 0 0.873311 0.725063 0.256919 5 6 0 2.155889 1.202521 -0.034203 6 6 0 3.201225 0.304210 -0.264288 7 1 0 3.782774 -1.771998 -0.387595 8 1 0 1.512428 -2.632006 0.122965 9 1 0 2.340081 2.274957 -0.087111 10 1 0 4.198284 0.677294 -0.491851 11 16 0 -1.957074 -0.271010 -0.466699 12 8 0 -1.338357 1.299172 -0.449958 13 6 0 -0.289163 1.656512 0.456562 14 1 0 -0.673079 1.637382 1.494355 15 1 0 -0.068571 2.705304 0.172342 16 6 0 -0.736738 -1.145047 0.604164 17 1 0 -0.859494 -2.231644 0.446026 18 1 0 -0.997466 -0.987076 1.671646 19 8 0 -3.203236 -0.321970 0.295575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424673 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803761 2.422387 1.397365 7 H 1.089380 2.156488 3.411177 3.887890 3.408725 8 H 2.156356 1.088241 2.164231 3.419989 3.891316 9 H 3.409016 3.892482 3.421239 2.161467 1.089424 10 H 2.160094 3.409883 3.892377 3.408575 2.157935 11 S 4.995059 3.904388 2.733000 3.086562 4.390308 12 O 4.921355 4.196238 2.884144 2.391810 3.520220 13 C 4.300332 3.793628 2.500761 1.502931 2.534805 14 H 4.846641 4.218461 2.898286 2.180572 3.244789 15 H 4.861709 4.612885 3.443771 2.194459 2.692441 16 C 3.791389 2.515416 1.481600 2.492017 3.779666 17 H 4.050003 2.660417 2.169447 3.432272 4.595284 18 H 4.387169 3.174329 2.148370 2.903908 4.200941 19 O 6.235362 5.050032 3.851791 4.209039 5.581491 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480878 0.000000 9 H 2.157963 4.306913 4.980705 0.000000 10 H 1.088625 2.486473 4.306191 2.483799 0.000000 11 S 5.194217 5.933386 4.237859 5.009149 6.228029 12 O 4.651046 5.971764 4.889722 3.822921 5.571614 13 C 3.811975 5.389615 4.663518 2.755174 4.689940 14 H 4.458745 5.917790 4.988469 3.462177 5.347613 15 H 4.080131 5.932337 5.566765 2.460513 4.770748 16 C 4.285103 4.669330 2.738859 4.652000 5.373697 17 H 4.839890 4.738866 2.427071 5.552564 5.909539 18 H 4.800445 5.263770 3.376948 4.987314 5.869128 19 O 6.459309 7.167541 5.253908 6.133420 7.510065 11 12 13 14 15 11 S 0.000000 12 O 1.687768 0.000000 13 C 2.711028 1.431880 0.000000 14 H 3.022637 2.082628 1.106694 0.000000 15 H 3.582354 1.994197 1.108787 1.803776 0.000000 16 C 1.843884 2.728979 2.840922 2.922055 3.931682 17 H 2.425249 3.674066 3.929776 4.012868 5.007386 18 H 2.450738 3.137569 2.994441 2.650366 4.091996 19 O 1.461704 2.581026 3.525922 3.417284 4.359553 16 17 18 19 16 C 0.000000 17 H 1.104885 0.000000 18 H 1.110158 1.752179 0.000000 19 O 2.618453 3.026982 2.683535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866399 0.6968506 0.5727642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706189514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.782274182403E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.22D-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 0.000113599 0.000076431 0.000160984 2 6 0.000112459 0.000022919 -0.000177776 3 6 0.000013356 -0.000045773 -0.000260965 4 6 0.000007379 -0.000037421 -0.000090158 5 6 0.000018392 0.000012111 0.000247912 6 6 0.000110321 0.000079423 0.000383322 7 1 0.000011077 0.000010690 0.000021597 8 1 0.000013680 0.000007091 -0.000029717 9 1 -0.000003209 -0.000003200 0.000034755 10 1 -0.000003627 0.000004636 0.000059442 11 16 -0.000713756 -0.000004829 0.000202705 12 8 0.000094414 -0.000220114 -0.000511566 13 6 -0.000058219 -0.000069721 -0.000259808 14 1 -0.000014799 -0.000002583 -0.000029601 15 1 -0.000004629 -0.000006766 -0.000023173 16 6 -0.000000153 -0.000197029 -0.000402339 17 1 0.000009266 0.000016489 -0.000061842 18 1 0.000013841 -0.000050389 -0.000057160 19 8 0.000280612 0.000408034 0.000793389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793389 RMS 0.000206730 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 = 0.025597252 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.84043 # 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 2.970119 -1.071774 -0.202344 2 6 0 1.690729 -1.558652 0.073852 3 6 0 0.633630 -0.664813 0.303363 4 6 0 0.872763 0.723807 0.254397 5 6 0 2.156884 1.203247 -0.026993 6 6 0 3.204562 0.306753 -0.252983 7 1 0 3.788329 -1.768602 -0.380373 8 1 0 1.515671 -2.632016 0.112936 9 1 0 2.340405 2.276019 -0.075243 10 1 0 4.202864 0.681420 -0.472297 11 16 0 -1.963932 -0.271061 -0.465404 12 8 0 -1.336104 1.294686 -0.461353 13 6 0 -0.290948 1.654694 0.448942 14 1 0 -0.678645 1.636777 1.485331 15 1 0 -0.070047 2.703211 0.164017 16 6 0 -0.736051 -1.150699 0.592013 17 1 0 -0.856703 -2.236057 0.423518 18 1 0 -0.994755 -1.003681 1.661769 19 8 0 -3.199635 -0.313047 0.314711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802777 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804131 2.422530 1.397284 7 H 1.089372 2.156461 3.411447 3.887873 3.408574 8 H 2.156195 1.088247 2.164289 3.419779 3.891012 9 H 3.408872 3.892173 3.421245 2.161481 1.089426 10 H 2.160143 3.409842 3.892739 3.408731 2.157923 11 S 5.005517 3.912191 2.737403 3.091070 4.398512 12 O 4.920445 4.194008 2.881715 2.391087 3.521079 13 C 4.300274 3.793854 2.501230 1.502871 2.534206 14 H 4.847471 4.221015 2.901108 2.180729 3.242730 15 H 4.860796 4.612151 3.443568 2.194334 2.691765 16 C 3.791165 2.514791 1.481699 2.493199 3.780649 17 H 4.048682 2.659051 2.168949 3.432266 4.594941 18 H 4.381756 3.168800 2.147495 2.907324 4.201819 19 O 6.237699 5.052248 3.849388 4.202753 5.577473 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409194 2.480687 0.000000 9 H 2.157862 4.306803 4.980402 0.000000 10 H 1.088614 2.486543 4.306083 2.483777 0.000000 11 S 5.205028 5.944608 4.244553 5.016688 6.239923 12 O 4.651567 5.970771 4.886862 3.824764 5.572825 13 C 3.811592 5.389547 4.663974 2.754058 4.689380 14 H 4.457578 5.918726 4.992102 3.458134 5.345479 15 H 4.079211 5.931318 5.566125 2.459679 4.769728 16 C 4.285629 4.668763 2.737529 4.653194 5.374225 17 H 4.839153 4.737201 2.425160 5.552396 5.908753 18 H 4.797684 5.256742 3.369361 4.989684 5.865922 19 O 6.459115 7.171710 5.258559 6.127591 7.510349 11 12 13 14 15 11 S 0.000000 12 O 1.686934 0.000000 13 C 2.709878 1.431991 0.000000 14 H 3.016152 2.082992 1.106676 0.000000 15 H 3.581796 1.994475 1.108768 1.803758 0.000000 16 C 1.843797 2.729387 2.844085 2.927684 3.934382 17 H 2.424325 3.671372 3.931752 4.019701 5.008247 18 H 2.449675 3.147485 3.005538 2.665159 4.103583 19 O 1.461953 2.580664 3.514326 3.395225 4.349119 16 17 18 19 16 C 0.000000 17 H 1.104966 0.000000 18 H 1.110370 1.752448 0.000000 19 O 2.616831 3.033009 2.674517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913913 0.6959506 0.5721192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651462270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.783316208920E-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=9.24D-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=5.52D-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 0.000099564 0.000070438 0.000149023 2 6 0.000104272 0.000022485 -0.000163892 3 6 0.000011079 -0.000041823 -0.000240379 4 6 0.000006318 -0.000034246 -0.000084369 5 6 0.000011004 0.000008966 0.000229832 6 6 0.000096071 0.000071278 0.000354894 7 1 0.000009548 0.000009874 0.000019935 8 1 0.000012960 0.000007218 -0.000027444 9 1 -0.000003802 -0.000003664 0.000032237 10 1 -0.000005312 0.000003483 0.000055160 11 16 -0.000656013 -0.000003737 0.000202732 12 8 0.000080519 -0.000205440 -0.000467967 13 6 -0.000054177 -0.000063521 -0.000243471 14 1 -0.000013398 -0.000001806 -0.000027772 15 1 -0.000004275 -0.000006389 -0.000022169 16 6 -0.000002789 -0.000184114 -0.000373163 17 1 0.000008632 0.000018782 -0.000057348 18 1 0.000013416 -0.000047302 -0.000056519 19 8 0.000286384 0.000379518 0.000720681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720681 RMS 0.000190894 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 = 0.028108303 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.10978 # 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 2.973946 -1.069639 -0.197699 2 6 0 1.693257 -1.558346 0.068793 3 6 0 0.633857 -0.666309 0.295610 4 6 0 0.872136 0.722541 0.251835 5 6 0 2.157743 1.203935 -0.019774 6 6 0 3.207738 0.309252 -0.241645 7 1 0 3.793761 -1.765228 -0.373129 8 1 0 1.518915 -2.632001 0.102939 9 1 0 2.340562 2.277028 -0.063361 10 1 0 4.207223 0.685480 -0.452689 11 16 0 -1.970688 -0.271098 -0.464034 12 8 0 -1.333996 1.290186 -0.472644 13 6 0 -0.292752 1.652928 0.441213 14 1 0 -0.684129 1.636403 1.476227 15 1 0 -0.071513 2.701114 0.155403 16 6 0 -0.735382 -1.156398 0.579757 17 1 0 -0.853918 -2.240375 0.400685 18 1 0 -0.992039 -1.020556 1.651700 19 8 0 -3.195623 -0.304063 0.333763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403391 0.000000 4 C 2.798499 2.431088 1.409822 0.000000 5 C 2.422185 2.802461 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804501 2.422678 1.397202 7 H 1.089364 2.156435 3.411719 3.887861 3.408422 8 H 2.156033 1.088254 2.164346 3.419568 3.890702 9 H 3.408725 3.891859 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893101 3.408891 2.157911 11 S 5.015776 3.919873 2.741697 3.095389 4.406476 12 O 4.919628 4.191844 2.879328 2.390420 3.522041 13 C 4.300221 3.794103 2.501733 1.502814 2.533581 14 H 4.848320 4.223654 2.904036 2.180880 3.240568 15 H 4.859844 4.611390 3.443362 2.194202 2.691062 16 C 3.790921 2.514147 1.481804 2.494405 3.781637 17 H 4.047373 2.657708 2.168455 3.432242 4.594579 18 H 4.376268 3.163167 2.146627 2.910869 4.202774 19 O 6.239563 5.054165 3.846764 4.196104 5.572932 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480496 0.000000 9 H 2.157759 4.306690 4.980094 0.000000 10 H 1.088604 2.486614 4.305974 2.483752 0.000000 11 S 5.215588 5.955632 4.251193 5.023979 6.251540 12 O 4.652198 5.969870 4.884051 3.826715 5.574153 13 C 3.811193 5.389483 4.664460 2.752897 4.688795 14 H 4.456348 5.919687 4.995857 3.453909 5.343247 15 H 4.078252 5.930252 5.565459 2.458823 4.768662 16 C 4.286144 4.668169 2.736168 4.654401 5.374738 17 H 4.838412 4.735553 2.423295 5.552205 5.907963 18 H 4.794921 5.249604 3.361592 4.992167 5.862707 19 O 6.458350 7.175387 5.263025 6.121200 7.509982 11 12 13 14 15 11 S 0.000000 12 O 1.686137 0.000000 13 C 2.708656 1.432098 0.000000 14 H 3.009719 2.083337 1.106663 0.000000 15 H 3.581147 1.994749 1.108750 1.803742 0.000000 16 C 1.843701 2.729773 2.847355 2.933602 3.937156 17 H 2.423420 3.668521 3.933746 4.026788 5.009055 18 H 2.448627 3.157421 3.016919 2.680490 4.115471 19 O 1.462201 2.580228 3.502573 3.373164 4.338544 16 17 18 19 16 C 0.000000 17 H 1.105045 0.000000 18 H 1.110580 1.752734 0.000000 19 O 2.615296 3.039303 2.665728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958580 0.6951050 0.5715229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614211884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.784274881094E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.000086447 0.000064239 0.000138093 2 6 0.000096630 0.000021979 -0.000149492 3 6 0.000009087 -0.000038052 -0.000220299 4 6 0.000005794 -0.000031116 -0.000079197 5 6 0.000004466 0.000005813 0.000210814 6 6 0.000082866 0.000063378 0.000326431 7 1 0.000008076 0.000009061 0.000018472 8 1 0.000012266 0.000007284 -0.000025073 9 1 -0.000004303 -0.000004069 0.000029567 10 1 -0.000006884 0.000002371 0.000050885 11 16 -0.000600337 -0.000001838 0.000201850 12 8 0.000066643 -0.000189717 -0.000424074 13 6 -0.000049647 -0.000057414 -0.000226548 14 1 -0.000011951 -0.000001109 -0.000025826 15 1 -0.000003893 -0.000006012 -0.000021050 16 6 -0.000005342 -0.000171186 -0.000344442 17 1 0.000008016 0.000021233 -0.000052836 18 1 0.000013027 -0.000044186 -0.000056073 19 8 0.000289041 0.000349341 0.000648799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648799 RMS 0.000175213 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 = 0.031126242 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.37913 # 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 2.977678 -1.067528 -0.192997 2 6 0 1.695754 -1.558036 0.063779 3 6 0 0.634051 -0.667802 0.287840 4 6 0 0.871431 0.721264 0.249210 5 6 0 2.158468 1.204580 -0.012574 6 6 0 3.210761 0.311702 -0.230273 7 1 0 3.799087 -1.761882 -0.365796 8 1 0 1.522168 -2.631966 0.093015 9 1 0 2.340551 2.277980 -0.051512 10 1 0 4.211369 0.689469 -0.433029 11 16 0 -1.977347 -0.271110 -0.462587 12 8 0 -1.332053 1.285696 -0.483802 13 6 0 -0.294566 1.651217 0.433376 14 1 0 -0.689491 1.636263 1.467057 15 1 0 -0.072954 2.699017 0.146502 16 6 0 -0.734730 -1.162143 0.567368 17 1 0 -0.851138 -2.244587 0.377474 18 1 0 -0.989314 -1.037729 1.641408 19 8 0 -3.191203 -0.295050 0.352729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802138 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804871 2.422831 1.397120 7 H 1.089357 2.156408 3.411993 3.887854 3.408268 8 H 2.155870 1.088261 2.164404 3.419357 3.890387 9 H 3.408574 3.891539 3.421248 2.161507 1.089431 10 H 2.160243 3.409753 3.893461 3.409054 2.157898 11 S 5.025857 3.927456 2.745889 3.099516 4.414198 12 O 4.918945 4.189782 2.877005 2.389819 3.523120 13 C 4.300175 3.794375 2.502272 1.502757 2.532930 14 H 4.849165 4.226362 2.907067 2.181022 3.238292 15 H 4.858856 4.610604 3.443154 2.194065 2.690333 16 C 3.790657 2.513481 1.481915 2.495637 3.782633 17 H 4.046077 2.656392 2.167965 3.432196 4.594194 18 H 4.370693 3.157408 2.145765 2.914558 4.203824 19 O 6.240964 5.055786 3.843921 4.189106 5.567883 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480305 0.000000 9 H 2.157654 4.306574 4.979780 0.000000 10 H 1.088593 2.486688 4.305863 2.483724 0.000000 11 S 5.225907 5.966486 4.257809 5.031013 6.262890 12 O 4.652967 5.969108 4.881328 3.828777 5.575626 13 C 3.810781 5.389426 4.664978 2.751689 4.688184 14 H 4.455038 5.920648 4.999721 3.449495 5.340897 15 H 4.077256 5.929146 5.564769 2.457944 4.767554 16 C 4.286648 4.667545 2.734772 4.655623 5.375236 17 H 4.837664 4.733925 2.421479 5.551984 5.907164 18 H 4.792159 5.242332 3.353603 4.994788 5.859489 19 O 6.457026 7.178581 5.267303 6.114262 7.508979 11 12 13 14 15 11 S 0.000000 12 O 1.685378 0.000000 13 C 2.707368 1.432201 0.000000 14 H 3.003360 2.083660 1.106656 0.000000 15 H 3.580413 1.995017 1.108735 1.803727 0.000000 16 C 1.843596 2.730141 2.850736 2.939824 3.940005 17 H 2.422532 3.665512 3.935758 4.034145 5.009805 18 H 2.447593 3.167380 3.028605 2.696391 4.127679 19 O 1.462450 2.579725 3.490697 3.351158 4.327869 16 17 18 19 16 C 0.000000 17 H 1.105122 0.000000 18 H 1.110790 1.753035 0.000000 19 O 2.613844 3.045851 2.657175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000356 0.6943111 0.5709713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591751240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.785150655640E-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 0.000074102 0.000057926 0.000127812 2 6 0.000089371 0.000021427 -0.000134797 3 6 0.000007338 -0.000034459 -0.000200546 4 6 0.000005763 -0.000027982 -0.000074325 5 6 -0.000001248 0.000002741 0.000191224 6 6 0.000070643 0.000055742 0.000297966 7 1 0.000006641 0.000008260 0.000017126 8 1 0.000011583 0.000007298 -0.000022652 9 1 -0.000004712 -0.000004414 0.000026821 10 1 -0.000008353 0.000001307 0.000046611 11 16 -0.000546567 0.000000418 0.000200019 12 8 0.000053223 -0.000173263 -0.000380453 13 6 -0.000044802 -0.000051444 -0.000209119 14 1 -0.000010490 -0.000000500 -0.000023803 15 1 -0.000003496 -0.000005642 -0.000019810 16 6 -0.000007786 -0.000158205 -0.000315953 17 1 0.000007412 0.000023847 -0.000048255 18 1 0.000012670 -0.000041020 -0.000055811 19 8 0.000288707 0.000317964 0.000577946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577946 RMS 0.000159731 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 = 0.034794486 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.64848 # 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 2.981322 -1.065448 -0.188209 2 6 0 1.698226 -1.557724 0.058831 3 6 0 0.634216 -0.669293 0.280047 4 6 0 0.870652 0.719976 0.246503 5 6 0 2.159061 1.205179 -0.005417 6 6 0 3.213635 0.314098 -0.218869 7 1 0 3.804318 -1.758571 -0.358321 8 1 0 1.525437 -2.631911 0.083201 9 1 0 2.340374 2.278871 -0.039742 10 1 0 4.215307 0.693378 -0.413321 11 16 0 -1.983916 -0.271087 -0.461063 12 8 0 -1.330292 1.281235 -0.494806 13 6 0 -0.296381 1.649565 0.425433 14 1 0 -0.694704 1.636362 1.457833 15 1 0 -0.074359 2.696923 0.137315 16 6 0 -0.734095 -1.167936 0.554823 17 1 0 -0.848364 -2.248682 0.353837 18 1 0 -0.986580 -1.055224 1.630864 19 8 0 -3.186380 -0.286038 0.371608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425924 1.403696 0.000000 4 C 2.798507 2.430641 1.409644 0.000000 5 C 2.421832 2.801808 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805241 2.422989 1.397037 7 H 1.089349 2.156381 3.412271 3.887854 3.408112 8 H 2.155707 1.088268 2.164461 3.419146 3.890063 9 H 3.408419 3.891212 3.421243 2.161520 1.089434 10 H 2.160292 3.409704 3.893821 3.409222 2.157886 11 S 5.035777 3.934958 2.749987 3.103452 4.421678 12 O 4.918428 4.187854 2.874760 2.389290 3.524326 13 C 4.300137 3.794674 2.502848 1.502703 2.532253 14 H 4.849989 4.229125 2.910198 2.181151 3.235892 15 H 4.857838 4.609798 3.442944 2.193921 2.689580 16 C 3.790372 2.512792 1.482033 2.496895 3.783635 17 H 4.044793 2.655103 2.167477 3.432123 4.593781 18 H 4.365017 3.151504 2.144908 2.918407 4.204985 19 O 6.241908 5.057112 3.840862 4.181773 5.562339 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408845 2.480114 0.000000 9 H 2.157546 4.306456 4.979459 0.000000 10 H 1.088582 2.486763 4.305750 2.483691 0.000000 11 S 5.235994 5.977192 4.264419 5.037785 6.273981 12 O 4.653898 5.968524 4.878728 3.830946 5.577265 13 C 3.810355 5.389378 4.665530 2.750434 4.687550 14 H 4.453630 5.921587 5.003677 3.444887 5.338412 15 H 4.076227 5.928004 5.564059 2.457041 4.766406 16 C 4.287143 4.666891 2.733337 4.656859 5.375720 17 H 4.836907 4.732318 2.419718 5.551728 5.906353 18 H 4.789401 5.234908 3.345359 4.997573 5.856272 19 O 6.455154 7.181296 5.271386 6.106797 7.507352 11 12 13 14 15 11 S 0.000000 12 O 1.684656 0.000000 13 C 2.706022 1.432299 0.000000 14 H 2.997097 2.083959 1.106655 0.000000 15 H 3.579602 1.995274 1.108722 1.803715 0.000000 16 C 1.843480 2.730496 2.854233 2.946364 3.942931 17 H 2.421657 3.662344 3.937783 4.041779 5.010487 18 H 2.446572 3.177366 3.040612 2.712889 4.140223 19 O 1.462698 2.579162 3.478728 3.329257 4.317131 16 17 18 19 16 C 0.000000 17 H 1.105199 0.000000 18 H 1.110998 1.753352 0.000000 19 O 2.612473 3.052639 2.648866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039184 0.6935665 0.5704616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581837569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.785944197978E-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 0.000062419 0.000051574 0.000117880 2 6 0.000082396 0.000020851 -0.000120057 3 6 0.000005777 -0.000031016 -0.000181041 4 6 0.000006191 -0.000024843 -0.000069520 5 6 -0.000006149 -0.000000179 0.000171419 6 6 0.000059323 0.000048431 0.000269538 7 1 0.000005240 0.000007474 0.000015852 8 1 0.000010900 0.000007258 -0.000020220 9 1 -0.000005030 -0.000004699 0.000024044 10 1 -0.000009712 0.000000297 0.000042337 11 16 -0.000494545 0.000002728 0.000197247 12 8 0.000040605 -0.000156432 -0.000337616 13 6 -0.000039778 -0.000045655 -0.000191231 14 1 -0.000009049 0.000000020 -0.000021731 15 1 -0.000003098 -0.000005283 -0.000018455 16 6 -0.000010128 -0.000145186 -0.000287486 17 1 0.000006825 0.000026607 -0.000043574 18 1 0.000012337 -0.000037785 -0.000055702 19 8 0.000285476 0.000285838 0.000508318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508318 RMS 0.000144503 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 = 0.039294928 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.91783 # 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 2.984883 -1.063401 -0.183313 2 6 0 1.700676 -1.557412 0.053968 3 6 0 0.634353 -0.670779 0.272224 4 6 0 0.869801 0.718678 0.243702 5 6 0 2.159525 1.205731 0.001675 6 6 0 3.216362 0.316436 -0.207437 7 1 0 3.809463 -1.755303 -0.350659 8 1 0 1.528726 -2.631839 0.073532 9 1 0 2.340030 2.279699 -0.028085 10 1 0 4.219038 0.697203 -0.393573 11 16 0 -1.990398 -0.271019 -0.459463 12 8 0 -1.328725 1.276822 -0.505637 13 6 0 -0.298187 1.647976 0.417388 14 1 0 -0.699744 1.636700 1.448564 15 1 0 -0.075718 2.694836 0.127847 16 6 0 -0.733475 -1.173774 0.542100 17 1 0 -0.845594 -2.252644 0.329735 18 1 0 -0.983836 -1.073063 1.620040 19 8 0 -3.181156 -0.277056 0.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426244 1.403852 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421652 2.801470 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805609 2.423154 1.396954 7 H 1.089342 2.156355 3.412551 3.887861 3.407955 8 H 2.155542 1.088276 2.164519 3.418934 3.889732 9 H 3.408262 3.890877 3.421234 2.161534 1.089438 10 H 2.160342 3.409652 3.894179 3.409394 2.157873 11 S 5.045548 3.942391 2.753995 3.107198 4.428917 12 O 4.918105 4.186085 2.872610 2.388839 3.525664 13 C 4.300111 3.795002 2.503463 1.502650 2.531550 14 H 4.850778 4.231934 2.913425 2.181267 3.233364 15 H 4.856794 4.608974 3.442733 2.193771 2.688804 16 C 3.790065 2.512079 1.482157 2.498181 3.784647 17 H 4.043522 2.653844 2.166991 3.432017 4.593335 18 H 4.359233 3.145439 2.144056 2.922433 4.206272 19 O 6.242397 5.058140 3.837589 4.174118 5.556315 6 7 8 9 10 6 C 0.000000 7 H 2.159719 0.000000 8 H 3.408722 2.479923 0.000000 9 H 2.157435 4.306336 4.979131 0.000000 10 H 1.088572 2.486842 4.305635 2.483655 0.000000 11 S 5.245853 5.987765 4.271040 5.044290 6.284815 12 O 4.655007 5.968147 4.876279 3.833221 5.579085 13 C 3.809917 5.389341 4.666119 2.749130 4.686891 14 H 4.452115 5.922486 5.007716 3.440082 5.335779 15 H 4.075169 5.926833 5.563332 2.456114 4.765222 16 C 4.287627 4.666207 2.731861 4.658113 5.376190 17 H 4.836137 4.730734 2.418021 5.551430 5.905529 18 H 4.786653 5.227316 3.336831 5.000542 5.853066 19 O 6.452742 7.183533 5.275263 6.098821 7.505109 11 12 13 14 15 11 S 0.000000 12 O 1.683970 0.000000 13 C 2.704623 1.432389 0.000000 14 H 2.990944 2.084234 1.106661 0.000000 15 H 3.578719 1.995518 1.108712 1.803705 0.000000 16 C 1.843353 2.730842 2.857848 2.953231 3.945933 17 H 2.420795 3.659015 3.939819 4.049697 5.011090 18 H 2.445562 3.187383 3.052956 2.730005 4.153117 19 O 1.462944 2.578549 3.466696 3.307504 4.306370 16 17 18 19 16 C 0.000000 17 H 1.105274 0.000000 18 H 1.111206 1.753685 0.000000 19 O 2.611180 3.059654 2.640807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075003 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 341.0582621330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.786656403446E-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 0.000051323 0.000045256 0.000108032 2 6 0.000075626 0.000020264 -0.000105480 3 6 0.000004383 -0.000027724 -0.000161719 4 6 0.000007026 -0.000021682 -0.000064601 5 6 -0.000010267 -0.000002901 0.000151700 6 6 0.000048867 0.000041491 0.000241230 7 1 0.000003866 0.000006708 0.000014602 8 1 0.000010210 0.000007175 -0.000017806 9 1 -0.000005257 -0.000004925 0.000021277 10 1 -0.000010956 -0.000000651 0.000038079 11 16 -0.000444222 0.000004814 0.000193584 12 8 0.000029050 -0.000139538 -0.000295959 13 6 -0.000034688 -0.000040087 -0.000172974 14 1 -0.000007656 0.000000448 -0.000019641 15 1 -0.000002709 -0.000004937 -0.000016990 16 6 -0.000012381 -0.000132154 -0.000258922 17 1 0.000006255 0.000029502 -0.000038763 18 1 0.000012025 -0.000034464 -0.000055731 19 8 0.000279507 0.000253405 0.000440082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444222 RMS 0.000129591 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 = 0.044899664 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.18718 # 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 2.988364 -1.061395 -0.178291 2 6 0 1.703106 -1.557102 0.049205 3 6 0 0.634462 -0.672259 0.264368 4 6 0 0.868881 0.717370 0.240795 5 6 0 2.159861 1.206233 0.008684 6 6 0 3.218946 0.318711 -0.195982 7 1 0 3.814524 -1.752085 -0.342775 8 1 0 1.532035 -2.631754 0.064038 9 1 0 2.339525 2.280462 -0.016575 10 1 0 4.222564 0.700938 -0.373794 11 16 0 -1.996796 -0.270902 -0.457785 12 8 0 -1.327361 1.272473 -0.516283 13 6 0 -0.299980 1.646453 0.409245 14 1 0 -0.704591 1.637280 1.439259 15 1 0 -0.077022 2.692758 0.118104 16 6 0 -0.732871 -1.179654 0.529183 17 1 0 -0.842829 -2.256458 0.305133 18 1 0 -0.981085 -1.091262 1.608911 19 8 0 -3.175536 -0.268129 0.409100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430198 1.409460 0.000000 5 C 2.421469 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396869 7 H 1.089335 2.156329 3.412835 3.887876 3.407797 8 H 2.155376 1.088284 2.164576 3.418721 3.889393 9 H 3.408101 3.890534 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894535 3.409572 2.157859 11 S 5.055177 3.949763 2.757918 3.110756 4.435913 12 O 4.917993 4.184495 2.870565 2.388469 3.527137 13 C 4.300098 3.795359 2.504116 1.502600 2.530822 14 H 4.851519 4.234777 2.916746 2.181368 3.230702 15 H 4.855729 4.608136 3.442520 2.193614 2.688006 16 C 3.789735 2.511340 1.482287 2.499495 3.785667 17 H 4.042266 2.652619 2.166504 3.431872 4.592849 18 H 4.353332 3.139199 2.143210 2.926647 4.207701 19 O 6.242432 5.058866 3.834104 4.166154 5.549823 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408595 2.479732 0.000000 9 H 2.157321 4.306213 4.978796 0.000000 10 H 1.088561 2.486922 4.305518 2.483614 0.000000 11 S 5.255488 5.998215 4.277683 5.050525 6.295393 12 O 4.656303 5.968001 4.874003 3.835596 5.581095 13 C 3.809467 5.389318 4.666745 2.747776 4.686209 14 H 4.450481 5.923331 5.011825 3.435081 5.332988 15 H 4.074083 5.925637 5.562591 2.455163 4.764006 16 C 4.288102 4.665489 2.730340 4.659385 5.376647 17 H 4.835352 4.729178 2.416393 5.551083 5.904689 18 H 4.783923 5.219543 3.327990 5.003716 5.849877 19 O 6.449799 7.185290 5.278922 6.090354 7.502260 11 12 13 14 15 11 S 0.000000 12 O 1.683321 0.000000 13 C 2.703179 1.432471 0.000000 14 H 2.984917 2.084483 1.106673 0.000000 15 H 3.577773 1.995747 1.108705 1.803699 0.000000 16 C 1.843215 2.731179 2.861584 2.960432 3.949012 17 H 2.419942 3.655523 3.941858 4.057900 5.011605 18 H 2.444564 3.197436 3.065646 2.747758 4.166371 19 O 1.463190 2.577894 3.454627 3.285937 4.295616 16 17 18 19 16 C 0.000000 17 H 1.105349 0.000000 18 H 1.111411 1.754033 0.000000 19 O 2.609964 3.066885 2.633004 0.000000 Symmetry turned 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 0.6922191 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 341.0592628943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.787288407348E-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=1.10D-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 0.000040760 0.000039034 0.000098081 2 6 0.000069033 0.000019679 -0.000091253 3 6 0.000003119 -0.000024566 -0.000142562 4 6 0.000008207 -0.000018521 -0.000059425 5 6 -0.000013616 -0.000005390 0.000132310 6 6 0.000039239 0.000034970 0.000213147 7 1 0.000002521 0.000005967 0.000013343 8 1 0.000009511 0.000007054 -0.000015449 9 1 -0.000005398 -0.000005095 0.000018554 10 1 -0.000012083 -0.000001533 0.000033851 11 16 -0.000395575 0.000006461 0.000189062 12 8 0.000018738 -0.000122848 -0.000255808 13 6 -0.000029625 -0.000034787 -0.000154437 14 1 -0.000006331 0.000000783 -0.000017559 15 1 -0.000002341 -0.000004611 -0.000015427 16 6 -0.000014540 -0.000119151 -0.000230175 17 1 0.000005702 0.000032516 -0.000033801 18 1 0.000011733 -0.000031044 -0.000055878 19 8 0.000270947 0.000221085 0.000373425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395575 RMS 0.000115063 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 = 0.051997256 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.45653 # 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 2.991765 -1.059432 -0.173128 2 6 0 1.705516 -1.556796 0.044558 3 6 0 0.634545 -0.673732 0.256478 4 6 0 0.867895 0.716055 0.237777 5 6 0 2.160073 1.206686 0.015597 6 6 0 3.221386 0.320921 -0.184509 7 1 0 3.819502 -1.748924 -0.334641 8 1 0 1.535364 -2.631657 0.054747 9 1 0 2.338860 2.281161 -0.005237 10 1 0 4.225887 0.704578 -0.353999 11 16 0 -2.003111 -0.270728 -0.456029 12 8 0 -1.326204 1.268201 -0.526733 13 6 0 -0.301752 1.645002 0.401007 14 1 0 -0.709233 1.638105 1.429928 15 1 0 -0.078262 2.690694 0.108092 16 6 0 -0.732282 -1.185572 0.516056 17 1 0 -0.840069 -2.260106 0.280004 18 1 0 -0.978327 -1.109834 1.597451 19 8 0 -3.169522 -0.259282 0.427707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426894 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800767 2.433358 1.399931 0.000000 6 C 1.399368 2.424078 2.806342 2.423505 1.396784 7 H 1.089327 2.156303 3.413123 3.887900 3.407638 8 H 2.155208 1.088293 2.164634 3.418508 3.889045 9 H 3.407937 3.890182 3.421196 2.161562 1.089447 10 H 2.160441 3.409536 3.894889 3.409756 2.157846 11 S 5.064669 3.957079 2.761758 3.114127 4.442666 12 O 4.918107 4.183099 2.868635 2.388182 3.528745 13 C 4.300099 3.795747 2.504809 1.502551 2.530068 14 H 4.852204 4.237647 2.920157 2.181452 3.227906 15 H 4.854647 4.607285 3.442307 2.193451 2.687188 16 C 3.789382 2.510574 1.482423 2.500839 3.786697 17 H 4.041027 2.651430 2.166015 3.431685 4.592321 18 H 4.347312 3.132773 2.142370 2.931062 4.209285 19 O 6.242011 5.059283 3.830406 4.157895 5.542877 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479542 0.000000 9 H 2.157204 4.306088 4.978452 0.000000 10 H 1.088550 2.487006 4.305398 2.483569 0.000000 11 S 5.264897 6.008545 4.284353 5.056487 6.305715 12 O 4.657793 5.968102 4.871918 3.838065 5.583299 13 C 3.809005 5.389308 4.667409 2.746373 4.685504 14 H 4.448724 5.924112 5.015995 3.429882 5.330035 15 H 4.072974 5.924423 5.561839 2.454189 4.762760 16 C 4.288567 4.664739 2.728771 4.660676 5.377091 17 H 4.834552 4.727652 2.414844 5.550681 5.903831 18 H 4.781217 5.211581 3.318814 5.007114 5.846716 19 O 6.446329 7.186561 5.282350 6.081411 7.498811 11 12 13 14 15 11 S 0.000000 12 O 1.682708 0.000000 13 C 2.701695 1.432544 0.000000 14 H 2.979027 2.084708 1.106692 0.000000 15 H 3.576772 1.995958 1.108701 1.803696 0.000000 16 C 1.843066 2.731511 2.865439 2.967969 3.952165 17 H 2.419098 3.651863 3.943893 4.066386 5.012018 18 H 2.443576 3.207527 3.078694 2.766160 4.179991 19 O 1.463433 2.577204 3.442545 3.264590 4.284903 16 17 18 19 16 C 0.000000 17 H 1.105424 0.000000 18 H 1.111616 1.754397 0.000000 19 O 2.608823 3.074324 2.625467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137351 0.6916144 0.5691611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610724943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.787841586808E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000030721 0.000032979 0.000087886 2 6 0.000062577 0.000019106 -0.000077541 3 6 0.000001971 -0.000021562 -0.000123580 4 6 0.000009687 -0.000015364 -0.000053920 5 6 -0.000016241 -0.000007621 0.000113465 6 6 0.000030423 0.000028887 0.000185401 7 1 0.000001207 0.000005259 0.000012050 8 1 0.000008801 0.000006900 -0.000013174 9 1 -0.000005454 -0.000005212 0.000015909 10 1 -0.000013091 -0.000002346 0.000029669 11 16 -0.000348627 0.000007511 0.000183720 12 8 0.000009793 -0.000106598 -0.000217398 13 6 -0.000024672 -0.000029790 -0.000135731 14 1 -0.000005088 0.000001025 -0.000015508 15 1 -0.000002001 -0.000004310 -0.000013777 16 6 -0.000016601 -0.000106236 -0.000201201 17 1 0.000005167 0.000035631 -0.000028675 18 1 0.000011459 -0.000027518 -0.000056126 19 8 0.000259968 0.000189259 0.000308532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348627 RMS 0.000101000 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 = 0.061168268 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.72588 # 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 2.995085 -1.057518 -0.167815 2 6 0 1.707905 -1.556496 0.040041 3 6 0 0.634602 -0.675196 0.248556 4 6 0 0.866847 0.714735 0.234644 5 6 0 2.160164 1.207088 0.022401 6 6 0 3.223684 0.323063 -0.173025 7 1 0 3.824392 -1.745826 -0.326238 8 1 0 1.538708 -2.631551 0.045682 9 1 0 2.338042 2.281795 0.005908 10 1 0 4.229005 0.708120 -0.334199 11 16 0 -2.009342 -0.270497 -0.454195 12 8 0 -1.325260 1.264018 -0.536983 13 6 0 -0.303499 1.643625 0.392679 14 1 0 -0.713660 1.639175 1.420578 15 1 0 -0.079433 2.688645 0.097818 16 6 0 -0.731710 -1.191523 0.502710 17 1 0 -0.837314 -2.263568 0.254325 18 1 0 -0.975566 -1.128789 1.585640 19 8 0 -3.163118 -0.250537 0.446218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427224 1.404332 0.000000 4 C 2.798616 2.429761 1.409269 0.000000 5 C 2.421098 2.800401 2.433409 1.400046 0.000000 6 C 1.399388 2.423989 2.806705 2.423692 1.396698 7 H 1.089320 2.156276 3.413415 3.887933 3.407478 8 H 2.155039 1.088302 2.164692 3.418294 3.888688 9 H 3.407770 3.889823 3.421167 2.161577 1.089453 10 H 2.160491 3.409471 3.895241 3.409947 2.157831 11 S 5.074023 3.964339 2.765516 3.117313 4.449177 12 O 4.918454 4.181907 2.866824 2.387980 3.530485 13 C 4.300114 3.796166 2.505541 1.502505 2.529290 14 H 4.852827 4.240539 2.923654 2.181519 3.224974 15 H 4.853551 4.606424 3.442092 2.193283 2.686353 16 C 3.789006 2.509779 1.482564 2.502211 3.787739 17 H 4.039807 2.650284 2.165524 3.431449 4.591744 18 H 4.341170 3.126152 2.141537 2.935686 4.211038 19 O 6.241131 5.059384 3.826497 4.149353 5.535487 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408330 2.479351 0.000000 9 H 2.157084 4.305960 4.978101 0.000000 10 H 1.088539 2.487092 4.305277 2.483519 0.000000 11 S 5.274081 6.018756 4.291051 5.062177 6.315779 12 O 4.659479 5.968458 4.870038 3.840622 5.585696 13 C 3.808533 5.389315 4.668112 2.744921 4.684775 14 H 4.446840 5.924822 5.020219 3.424490 5.326916 15 H 4.071844 5.923193 5.561078 2.453194 4.761487 16 C 4.289024 4.663955 2.727152 4.661987 5.377523 17 H 4.833734 4.726163 2.413384 5.550218 5.902955 18 H 4.778543 5.203423 3.309281 5.010752 5.843593 19 O 6.442338 7.187342 5.285530 6.072012 7.494769 11 12 13 14 15 11 S 0.000000 12 O 1.682129 0.000000 13 C 2.700177 1.432608 0.000000 14 H 2.973283 2.084907 1.106718 0.000000 15 H 3.575722 1.996150 1.108700 1.803698 0.000000 16 C 1.842905 2.731839 2.869414 2.975845 3.955390 17 H 2.418261 3.648030 3.945917 4.075149 5.012315 18 H 2.442598 3.217660 3.092104 2.785222 4.193980 19 O 1.463673 2.576487 3.430471 3.243491 4.274258 16 17 18 19 16 C 0.000000 17 H 1.105500 0.000000 18 H 1.111818 1.754776 0.000000 19 O 2.607756 3.081961 2.618204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163754 0.6910549 0.5687992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636081369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.788317557617E-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 0.000021216 0.000027159 0.000077372 2 6 0.000056250 0.000018554 -0.000064484 3 6 0.000000923 -0.000018728 -0.000104821 4 6 0.000011417 -0.000012221 -0.000048048 5 6 -0.000018185 -0.000009578 0.000095340 6 6 0.000022404 0.000023254 0.000158107 7 1 -0.000000070 0.000004587 0.000010707 8 1 0.000008082 0.000006721 -0.000011004 9 1 -0.000005432 -0.000005282 0.000013368 10 1 -0.000013974 -0.000003086 0.000025553 11 16 -0.000303430 0.000007860 0.000177608 12 8 0.000002281 -0.000090976 -0.000180915 13 6 -0.000019894 -0.000025134 -0.000116962 14 1 -0.000003937 0.000001174 -0.000013508 15 1 -0.000001693 -0.000004036 -0.000012054 16 6 -0.000018558 -0.000093476 -0.000172008 17 1 0.000004653 0.000038824 -0.000023376 18 1 0.000011204 -0.000023882 -0.000056460 19 8 0.000246743 0.000158265 0.000245582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303430 RMS 0.000087500 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 = 0.073313234 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.99523 # 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 2.998321 -1.055654 -0.162345 2 6 0 1.710269 -1.556203 0.035664 3 6 0 0.634633 -0.676647 0.240605 4 6 0 0.865738 0.713411 0.231395 5 6 0 2.160135 1.207441 0.029088 6 6 0 3.225837 0.325134 -0.161536 7 1 0 3.829191 -1.742797 -0.317554 8 1 0 1.542064 -2.631437 0.036863 9 1 0 2.337073 2.282366 0.016844 10 1 0 4.231918 0.711560 -0.314412 11 16 0 -2.015489 -0.270205 -0.452282 12 8 0 -1.324526 1.259933 -0.547027 13 6 0 -0.305218 1.642326 0.384267 14 1 0 -0.717865 1.640492 1.411213 15 1 0 -0.080531 2.686615 0.087289 16 6 0 -0.731155 -1.197501 0.489136 17 1 0 -0.834563 -2.266825 0.228081 18 1 0 -0.972806 -1.148130 1.573456 19 8 0 -3.156328 -0.241913 0.464628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798666 2.429545 1.409169 0.000000 5 C 2.420909 2.800027 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807067 2.423886 1.396611 7 H 1.089312 2.156250 3.413710 3.887976 3.407318 8 H 2.154869 1.088312 2.164751 3.418080 3.888323 9 H 3.407600 3.889454 3.421130 2.161592 1.089459 10 H 2.160540 3.409401 3.895590 3.410143 2.157817 11 S 5.083236 3.971543 2.769195 3.120318 4.455446 12 O 4.919037 4.180925 2.865138 2.387862 3.532355 13 C 4.300146 3.796617 2.506311 1.502462 2.528487 14 H 4.853383 4.243445 2.927235 2.181570 3.221907 15 H 4.852445 4.605555 3.441875 2.193109 2.685503 16 C 3.788606 2.508955 1.482711 2.503614 3.788792 17 H 4.038609 2.649184 2.165031 3.431157 4.591115 18 H 4.334906 3.119330 2.140712 2.940529 4.212970 19 O 6.239789 5.059163 3.822377 4.140538 5.527667 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479162 0.000000 9 H 2.156960 4.305831 4.977741 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 S 5.283036 6.028845 4.297774 5.067593 6.325581 12 O 4.661358 5.969074 4.868370 3.843258 5.588282 13 C 3.808051 5.389337 4.668854 2.743421 4.684024 14 H 4.444828 5.925454 5.024489 3.418906 5.323631 15 H 4.070697 5.921952 5.560309 2.452180 4.760191 16 C 4.289473 4.663138 2.725481 4.663321 5.377945 17 H 4.832898 4.724714 2.412024 5.549688 5.902059 18 H 4.775910 5.195068 3.299377 5.014644 5.840518 19 O 6.437830 7.187624 5.288448 6.062174 7.490139 11 12 13 14 15 11 S 0.000000 12 O 1.681585 0.000000 13 C 2.698632 1.432663 0.000000 14 H 2.967693 2.085082 1.106751 0.000000 15 H 3.574631 1.996323 1.108702 1.803703 0.000000 16 C 1.842732 2.732161 2.873506 2.984058 3.958681 17 H 2.417431 3.644019 3.947918 4.084182 5.012480 18 H 2.441630 3.227836 3.105880 2.804948 4.208340 19 O 1.463911 2.575749 3.418427 3.222666 4.263706 16 17 18 19 16 C 0.000000 17 H 1.105575 0.000000 18 H 1.112017 1.755170 0.000000 19 O 2.606763 3.089792 2.611225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186900 0.6905407 0.5684720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668133076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.788718168219E-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=2.02D-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 0.000012254 0.000021617 0.000066511 2 6 0.000050071 0.000018031 -0.000052200 3 6 -0.000000033 -0.000016073 -0.000086325 4 6 0.000013345 -0.000009121 -0.000041806 5 6 -0.000019491 -0.000011258 0.000078063 6 6 0.000015184 0.000018086 0.000131379 7 1 -0.000001305 0.000003959 0.000009299 8 1 0.000007356 0.000006521 -0.000008961 9 1 -0.000005341 -0.000005308 0.000010941 10 1 -0.000014735 -0.000003755 0.000021547 11 16 -0.000259986 0.000007490 0.000170764 12 8 -0.000003802 -0.000076172 -0.000146471 13 6 -0.000015349 -0.000020856 -0.000098254 14 1 -0.000002880 0.000001228 -0.000011574 15 1 -0.000001424 -0.000003791 -0.000010269 16 6 -0.000020423 -0.000080933 -0.000142658 17 1 0.000004156 0.000042072 -0.000017905 18 1 0.000010973 -0.000020134 -0.000056864 19 8 0.000231431 0.000128395 0.000184786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259986 RMS 0.000074685 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 = 0.089909892 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 14.26458 # 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 2.766000 -1.139556 -0.433554 2 6 0 1.614226 -1.555107 0.141707 3 6 0 0.632026 -0.606692 0.667684 4 6 0 0.934080 0.819683 0.535347 5 6 0 2.180482 1.198983 -0.125986 6 6 0 3.058298 0.273409 -0.575828 7 1 0 3.505723 -1.847841 -0.807027 8 1 0 1.385105 -2.614253 0.253008 9 1 0 2.377569 2.266566 -0.231138 10 1 0 3.995081 0.553049 -1.052724 11 16 0 -1.942365 -0.165562 -0.591648 12 8 0 -1.424140 1.184728 -0.548064 13 6 0 0.020872 1.772142 0.885135 14 1 0 -0.820985 1.595546 1.544537 15 1 0 0.134358 2.813432 0.608282 16 6 0 -0.573457 -1.047509 1.138041 17 1 0 -0.834404 -2.097819 1.157269 18 1 0 -1.201701 -0.465008 1.803841 19 8 0 -3.208363 -0.653068 -0.150660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352846 0.000000 3 C 2.459780 1.463168 0.000000 4 C 2.851898 2.501435 1.464000 0.000000 5 C 2.430267 2.824415 2.507607 1.461078 0.000000 6 C 1.449879 2.437964 2.864908 2.458745 1.352630 7 H 1.090110 2.136247 3.460254 3.940939 3.391640 8 H 2.133769 1.089346 2.183892 3.474918 3.913698 9 H 3.434170 3.914958 3.480003 2.182804 1.090703 10 H 2.181495 3.396977 3.951575 3.458727 2.137485 11 S 4.810651 3.888185 2.899655 3.242646 4.367687 12 O 4.792983 4.148994 2.985808 2.620732 3.629277 13 C 4.213390 3.763250 2.465694 1.365093 2.452507 14 H 4.925453 4.221942 2.780281 2.168105 3.457848 15 H 4.861799 4.635929 3.456654 2.149398 2.707807 16 C 3.691932 2.456887 1.367020 2.474330 3.772091 17 H 4.051160 2.705862 2.147922 3.467872 4.648138 18 H 4.604738 3.446803 2.161824 2.796617 4.234651 19 O 6.000809 4.914928 3.926884 4.449655 5.698276 6 7 8 9 10 6 C 0.000000 7 H 2.180216 0.000000 8 H 3.438769 2.491602 0.000000 9 H 2.134217 4.304965 5.004176 0.000000 10 H 1.087746 2.462541 4.306821 2.495493 0.000000 11 S 5.019917 5.705971 4.216822 4.970618 5.998521 12 O 4.574223 5.793711 4.792268 3.965326 5.479202 13 C 3.688708 5.302063 4.636937 2.654156 4.586482 14 H 4.614415 6.008924 4.925169 3.719414 5.570193 15 H 4.050094 5.924245 5.581251 2.456764 4.772154 16 C 4.227507 4.589502 2.659687 4.643953 5.313452 17 H 4.876420 4.770498 2.451655 5.593952 5.935915 18 H 4.935147 5.557761 3.703499 4.941034 6.016889 19 O 6.349028 6.851076 5.010902 6.303442 7.359214 11 12 13 14 15 11 S 0.000000 12 O 1.446976 0.000000 13 C 3.128879 2.118296 0.000000 14 H 2.987018 2.216201 1.083846 0.000000 15 H 3.824528 2.533521 1.083426 1.809006 0.000000 16 C 2.375618 2.923952 2.892684 2.685563 3.960873 17 H 2.831943 3.745806 3.972676 3.713637 5.035898 18 H 2.525197 2.881418 2.709899 2.111413 3.736655 19 O 1.426493 2.592079 4.169230 3.691819 4.875079 16 17 18 19 16 C 0.000000 17 H 1.082411 0.000000 18 H 1.085029 1.794167 0.000000 19 O 2.959571 3.071427 2.807514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973330 0.6882389 0.5905585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9651714348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= -0.008565 0.007186 0.006257 Rot= 0.999979 0.005730 -0.002461 0.001787 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) = -0.386995934105E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-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=8.33D-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=2.22D-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=2.31D-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=2.27D-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 0.000078190 0.000009034 -0.000124339 2 6 -0.000056205 -0.000054317 -0.000017212 3 6 0.000390224 0.000074602 0.000128121 4 6 0.000492553 -0.000078837 0.000227416 5 6 0.000121808 0.000085169 0.000063239 6 6 0.000090034 -0.000131154 -0.000127047 7 1 -0.000002041 -0.000001053 -0.000015628 8 1 0.000000930 -0.000007168 -0.000016223 9 1 0.000023219 0.000001895 -0.000010922 10 1 -0.000001314 -0.000012020 -0.000024728 11 16 -0.001739909 0.000009615 -0.001562652 12 8 -0.001253495 0.000174583 -0.001499174 13 6 0.000898503 0.000625960 0.001376660 14 1 0.000169820 0.000087498 -0.000066842 15 1 0.000215170 0.000051829 0.000269863 16 6 0.000563627 -0.000320289 0.001382619 17 1 0.000087251 -0.000030984 0.000154747 18 1 0.000080368 -0.000064308 -0.000025095 19 8 -0.000158734 -0.000420053 -0.000112805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739909 RMS 0.000525457 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 = 0.000004687 at pt 19 Maximum DWI gradient std dev = 0.078251428 at pt 24 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.26926 # 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 2.765846 -1.140660 -0.434664 2 6 0 1.615077 -1.555829 0.140628 3 6 0 0.632819 -0.607492 0.670766 4 6 0 0.936368 0.822258 0.538896 5 6 0 2.183589 1.199265 -0.126001 6 6 0 3.058922 0.273462 -0.577069 7 1 0 3.505485 -1.848354 -0.809270 8 1 0 1.385103 -2.614937 0.251196 9 1 0 2.380841 2.266806 -0.231717 10 1 0 3.995198 0.551587 -1.055998 11 16 0 -1.949224 -0.163990 -0.598255 12 8 0 -1.436048 1.183220 -0.560660 13 6 0 0.036098 1.777274 0.900307 14 1 0 -0.819810 1.598675 1.539945 15 1 0 0.157008 2.820720 0.635935 16 6 0 -0.563186 -1.050733 1.152830 17 1 0 -0.825244 -2.100547 1.173805 18 1 0 -1.201390 -0.462556 1.803264 19 8 0 -3.209800 -0.656833 -0.151685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351885 0.000000 3 C 2.460904 1.464657 0.000000 4 C 2.854445 2.504908 1.467555 0.000000 5 C 2.430955 2.825746 2.510796 1.462799 0.000000 6 C 1.451177 2.438459 2.866906 2.460038 1.351584 7 H 1.090059 2.135771 3.461569 3.943359 3.391497 8 H 2.133154 1.089414 2.184446 3.478282 3.915098 9 H 3.435148 3.916321 3.483051 2.183361 1.090746 10 H 2.181986 3.396777 3.953577 3.460259 2.136892 11 S 4.817939 3.897103 2.911023 3.254603 4.377400 12 O 4.803353 4.159755 3.000545 2.639635 3.645676 13 C 4.212838 3.765616 2.468982 1.361308 2.449310 14 H 4.925441 4.223466 2.780787 2.165429 3.457645 15 H 4.862586 4.639556 3.461249 2.147246 2.704938 16 C 3.689265 2.454487 1.363553 2.476625 3.773947 17 H 4.050244 2.705428 2.146674 3.471192 4.650949 18 H 4.605117 3.448491 2.160528 2.796316 4.235775 19 O 6.001875 4.916613 3.929959 4.455931 5.703894 6 7 8 9 10 6 C 0.000000 7 H 2.180697 0.000000 8 H 3.439555 2.491638 0.000000 9 H 2.133654 4.304990 5.005608 0.000000 10 H 1.087814 2.461790 4.306765 2.495509 0.000000 11 S 5.027260 5.712746 4.224506 4.979215 6.004809 12 O 4.586140 5.802672 4.800417 3.981332 5.490242 13 C 3.685316 5.301366 4.640331 2.649328 4.583002 14 H 4.613296 6.009077 4.927174 3.718783 5.569526 15 H 4.047345 5.924624 5.585929 2.450525 4.768994 16 C 4.226785 4.586952 2.656221 4.646539 5.312741 17 H 4.877317 4.769843 2.449783 5.597163 5.936539 18 H 4.935378 5.558817 3.705618 4.941957 6.017341 19 O 6.351635 6.851802 5.010950 6.309464 7.361390 11 12 13 14 15 11 S 0.000000 12 O 1.442130 0.000000 13 C 3.155265 2.157438 0.000000 14 H 2.992402 2.228205 1.083334 0.000000 15 H 3.855896 2.578968 1.083185 1.806876 0.000000 16 C 2.402855 2.947623 2.901815 2.689810 3.971650 17 H 2.855483 3.763586 3.981734 3.717302 5.047077 18 H 2.532921 2.889944 2.713585 2.112727 3.740027 19 O 1.425261 2.588291 4.191350 3.696077 4.903990 16 17 18 19 16 C 0.000000 17 H 1.082231 0.000000 18 H 1.084583 1.794636 0.000000 19 O 2.976824 3.086639 2.809498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828782 0.6853315 0.5890003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5821202913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000383 0.000092 0.000335 Rot= 1.000000 -0.000050 -0.000036 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) = -0.422626016274E-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=3.48D-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 0.000042479 -0.000073737 -0.000188515 2 6 0.000022502 -0.000080206 -0.000084736 3 6 0.000353418 0.000025493 0.000338378 4 6 0.000534740 0.000119694 0.000422052 5 6 0.000334378 0.000067015 0.000064915 6 6 0.000119479 -0.000099619 -0.000188026 7 1 -0.000004383 -0.000005087 -0.000028344 8 1 -0.000000546 -0.000007786 -0.000022935 9 1 0.000038879 0.000001854 -0.000008796 10 1 -0.000001063 -0.000018460 -0.000038843 11 16 -0.002642872 0.000337674 -0.002440460 12 8 -0.002050558 -0.000008192 -0.002295462 13 6 0.001746435 0.000804102 0.002078307 14 1 0.000129455 0.000087283 -0.000062876 15 1 0.000284482 0.000047193 0.000367877 16 6 0.001160419 -0.000416173 0.002055943 17 1 0.000124866 -0.000038189 0.000224017 18 1 0.000065670 -0.000028414 -0.000001818 19 8 -0.000257779 -0.000714447 -0.000190679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642872 RMS 0.000818471 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 = 0.000002071 at pt 14 Maximum DWI gradient std dev = 0.039358367 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.53852 # 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 2.765725 -1.141719 -0.435972 2 6 0 1.615885 -1.556413 0.139653 3 6 0 0.634008 -0.608017 0.673912 4 6 0 0.939060 0.824587 0.542521 5 6 0 2.186836 1.199460 -0.125763 6 6 0 3.059666 0.273322 -0.578405 7 1 0 3.504993 -1.849005 -0.811941 8 1 0 1.384944 -2.615463 0.249329 9 1 0 2.384375 2.266927 -0.232057 10 1 0 3.995296 0.550050 -1.059541 11 16 0 -1.956376 -0.162494 -0.605037 12 8 0 -1.447735 1.182205 -0.573222 13 6 0 0.050824 1.782112 0.915308 14 1 0 -0.817559 1.602183 1.536824 15 1 0 0.180010 2.827613 0.664203 16 6 0 -0.553069 -1.053482 1.167696 17 1 0 -0.815381 -2.103006 1.191498 18 1 0 -1.200018 -0.460286 1.804110 19 8 0 -3.211364 -0.661017 -0.152741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351092 0.000000 3 C 2.461890 1.465937 0.000000 4 C 2.856661 2.507898 1.470603 0.000000 5 C 2.431555 2.826883 2.513509 1.464267 0.000000 6 C 1.452250 2.438861 2.868602 2.461167 1.350722 7 H 1.090011 2.135386 3.462711 3.945463 3.391389 8 H 2.132631 1.089472 2.184952 3.481195 3.916294 9 H 3.435968 3.917483 3.485666 2.183862 1.090782 10 H 2.182377 3.396595 3.955280 3.461583 2.136400 11 S 4.825527 3.906229 2.923062 3.267227 4.387577 12 O 4.813803 4.170609 3.015607 2.658865 3.662051 13 C 4.212533 3.767865 2.472062 1.358229 2.446601 14 H 4.925530 4.224981 2.781483 2.163100 3.457278 15 H 4.863322 4.642905 3.465510 2.145478 2.702272 16 C 3.686995 2.452381 1.360666 2.478797 3.775693 17 H 4.049327 2.704846 2.145604 3.474195 4.653467 18 H 4.605370 3.449814 2.159357 2.796097 4.236737 19 O 6.003073 4.918288 3.933580 4.462782 5.709874 6 7 8 9 10 6 C 0.000000 7 H 2.181084 0.000000 8 H 3.440191 2.491658 0.000000 9 H 2.133175 4.304991 5.006828 0.000000 10 H 1.087876 2.461132 4.306687 2.495489 0.000000 11 S 5.035010 5.719588 4.232188 4.988319 6.011381 12 O 4.598125 5.811603 4.808631 3.997259 5.501155 13 C 3.682494 5.300913 4.643497 2.645175 4.580051 14 H 4.612260 6.009314 4.929219 3.717957 5.568812 15 H 4.044860 5.924970 5.590265 2.444764 4.766025 16 C 4.226244 4.584723 2.653126 4.648978 5.312206 17 H 4.878061 4.769058 2.447800 5.600112 5.937045 18 H 4.935531 5.559622 3.707312 4.942827 6.017688 19 O 6.354526 6.852395 5.010745 6.315967 7.363758 11 12 13 14 15 11 S 0.000000 12 O 1.438035 0.000000 13 C 3.181477 2.195743 0.000000 14 H 2.999760 2.241828 1.082933 0.000000 15 H 3.887912 2.624527 1.082966 1.805073 0.000000 16 C 2.430167 2.971450 2.910151 2.694210 3.981684 17 H 2.880103 3.782422 3.990079 3.721247 5.057652 18 H 2.542587 2.900146 2.717153 2.114591 3.743547 19 O 1.424111 2.585471 4.213250 3.702297 4.933493 16 17 18 19 16 C 0.000000 17 H 1.082070 0.000000 18 H 1.084180 1.794929 0.000000 19 O 2.994013 3.102748 2.813374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684545 0.6823293 0.5874004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1920742491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000414 0.000092 0.000380 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) = -0.470258708322E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=8.42D-08 Max=8.31D-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 0.000030429 -0.000112416 -0.000255199 2 6 0.000058434 -0.000075191 -0.000106791 3 6 0.000397200 0.000034366 0.000456137 4 6 0.000627888 0.000191055 0.000556295 5 6 0.000472380 0.000048149 0.000111574 6 6 0.000154596 -0.000113716 -0.000238152 7 1 -0.000009214 -0.000008885 -0.000040839 8 1 -0.000003060 -0.000006191 -0.000027154 9 1 0.000051552 0.000000190 -0.000003509 10 1 -0.000001257 -0.000022817 -0.000050412 11 16 -0.003258417 0.000466499 -0.002987977 12 8 -0.002431969 0.000011017 -0.002715945 13 6 0.002114544 0.000856607 0.002417679 14 1 0.000128837 0.000088891 -0.000042068 15 1 0.000329208 0.000044462 0.000426936 16 6 0.001454117 -0.000391099 0.002440621 17 1 0.000151904 -0.000034720 0.000272562 18 1 0.000072246 -0.000012484 0.000022460 19 8 -0.000339417 -0.000963715 -0.000236218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258417 RMS 0.000985842 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 = 0.000001382 at pt 14 Maximum DWI gradient std dev = 0.021798167 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.80780 # 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 2.765613 -1.142759 -0.437550 2 6 0 1.616664 -1.556851 0.138780 3 6 0 0.635631 -0.608254 0.677188 4 6 0 0.942237 0.826690 0.546329 5 6 0 2.190331 1.199553 -0.125170 6 6 0 3.060556 0.272978 -0.579860 7 1 0 3.504169 -1.849827 -0.815192 8 1 0 1.384615 -2.615813 0.247429 9 1 0 2.388343 2.266915 -0.231931 10 1 0 3.995389 0.548413 -1.063406 11 16 0 -1.963881 -0.161035 -0.612015 12 8 0 -1.459217 1.181672 -0.585695 13 6 0 0.065002 1.786561 0.930023 14 1 0 -0.814176 1.605845 1.535300 15 1 0 0.203034 2.833952 0.692662 16 6 0 -0.543093 -1.055586 1.182626 17 1 0 -0.805002 -2.104962 1.210230 18 1 0 -1.197575 -0.457909 1.806336 19 8 0 -3.213049 -0.665742 -0.153846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350449 0.000000 3 C 2.462755 1.467019 0.000000 4 C 2.858575 2.510422 1.473159 0.000000 5 C 2.432069 2.827813 2.515758 1.465495 0.000000 6 C 1.453119 2.439168 2.870018 2.462149 1.350029 7 H 1.089965 2.135081 3.463699 3.947275 3.391316 8 H 2.132192 1.089520 2.185398 3.483658 3.917273 9 H 3.436639 3.918430 3.487849 2.184298 1.090810 10 H 2.182683 3.396427 3.956705 3.462719 2.136002 11 S 4.833460 3.915647 2.935900 3.280683 4.398374 12 O 4.824326 4.181556 3.031022 2.678520 3.678532 13 C 4.212420 3.769897 2.474810 1.355771 2.444388 14 H 4.925633 4.226334 2.782181 2.161049 3.456775 15 H 4.863993 4.645889 3.469317 2.144046 2.699900 16 C 3.685120 2.450599 1.358295 2.480734 3.777246 17 H 4.048494 2.704237 2.144689 3.476808 4.655656 18 H 4.605530 3.450849 2.158292 2.795820 4.237429 19 O 6.004368 4.919943 3.937799 4.470347 5.716351 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440683 2.491668 0.000000 9 H 2.132771 4.304977 5.007823 0.000000 10 H 1.087930 2.460582 4.306594 2.495435 0.000000 11 S 5.043250 5.726506 4.239930 4.998125 6.018302 12 O 4.610218 5.820469 4.816884 4.013305 5.511982 13 C 3.680222 5.300657 4.646312 2.641740 4.577632 14 H 4.611290 6.009542 4.931095 3.717021 5.568065 15 H 4.042690 5.925277 5.594132 2.439668 4.763341 16 C 4.225841 4.582841 2.650465 4.651161 5.311807 17 H 4.878684 4.768268 2.445889 5.602730 5.937471 18 H 4.935566 5.560237 3.708699 4.943481 6.017888 19 O 6.357736 6.852770 5.010221 6.323145 7.366346 11 12 13 14 15 11 S 0.000000 12 O 1.434657 0.000000 13 C 3.207394 2.233055 0.000000 14 H 3.009094 2.257127 1.082577 0.000000 15 H 3.920160 2.669701 1.082784 1.803608 0.000000 16 C 2.457559 2.995258 2.917428 2.698348 3.990649 17 H 2.905585 3.802014 3.997421 3.725030 5.067236 18 H 2.554169 2.911786 2.720234 2.116492 3.746775 19 O 1.423049 2.583672 4.234877 3.710514 4.963271 16 17 18 19 16 C 0.000000 17 H 1.081919 0.000000 18 H 1.083779 1.795060 0.000000 19 O 3.011113 3.119415 2.819157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541396 0.6792198 0.5857545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7963200055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000442 0.000092 0.000421 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) = -0.523843561552E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000016369 -0.000134800 -0.000314743 2 6 0.000077700 -0.000057241 -0.000108368 3 6 0.000441973 0.000057216 0.000535198 4 6 0.000703832 0.000221045 0.000642459 5 6 0.000571914 0.000025336 0.000168092 6 6 0.000182909 -0.000132362 -0.000270611 7 1 -0.000015037 -0.000012133 -0.000052041 8 1 -0.000005848 -0.000003609 -0.000028557 9 1 0.000061643 -0.000001765 0.000004421 10 1 -0.000001205 -0.000025639 -0.000057722 11 16 -0.003611984 0.000539347 -0.003265159 12 8 -0.002579142 0.000055402 -0.002874212 13 6 0.002242270 0.000824487 0.002520765 14 1 0.000127670 0.000085551 -0.000015337 15 1 0.000341386 0.000033777 0.000444978 16 6 0.001584349 -0.000300749 0.002593592 17 1 0.000165547 -0.000025766 0.000297621 18 1 0.000079352 0.000001433 0.000045674 19 8 -0.000383698 -0.001149531 -0.000266049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611984 RMS 0.001062770 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 = 0.000000928 at pt 33 Maximum DWI gradient std dev = 0.015089699 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.07711 # 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 2.765468 -1.143800 -0.439418 2 6 0 1.617420 -1.557153 0.138009 3 6 0 0.637662 -0.608227 0.680646 4 6 0 0.945885 0.828620 0.550345 5 6 0 2.194111 1.199552 -0.124222 6 6 0 3.061587 0.272450 -0.581425 7 1 0 3.502971 -1.850821 -0.819070 8 1 0 1.384120 -2.615996 0.245547 9 1 0 2.392805 2.266781 -0.231254 10 1 0 3.995503 0.546659 -1.067537 11 16 0 -1.971713 -0.159578 -0.619150 12 8 0 -1.470560 1.181511 -0.598052 13 6 0 0.078694 1.790611 0.944428 14 1 0 -0.809783 1.609503 1.535283 15 1 0 0.225692 2.839640 0.720814 16 6 0 -0.533250 -1.057018 1.197535 17 1 0 -0.794323 -2.106328 1.229664 18 1 0 -1.194198 -0.455275 1.809737 19 8 0 -3.214809 -0.670997 -0.155015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349924 0.000000 3 C 2.463522 1.467938 0.000000 4 C 2.860237 2.512548 1.475300 0.000000 5 C 2.432509 2.828562 2.517620 1.466527 0.000000 6 C 1.453828 2.439395 2.871206 2.463011 1.349469 7 H 1.089920 2.134840 3.464561 3.948847 3.391269 8 H 2.131820 1.089560 2.185783 3.485733 3.918064 9 H 3.437190 3.919190 3.489664 2.184669 1.090831 10 H 2.182928 3.396269 3.957904 3.463700 2.135679 11 S 4.841681 3.925351 2.949507 3.294941 4.409794 12 O 4.834891 4.192576 3.046774 2.698622 3.695221 13 C 4.212428 3.771673 2.477186 1.353790 2.442612 14 H 4.925703 4.227459 2.782774 2.159225 3.456212 15 H 4.864606 4.648480 3.472624 2.142881 2.697897 16 C 3.683569 2.449105 1.356327 2.482403 3.778578 17 H 4.047766 2.703666 2.143901 3.479040 4.657531 18 H 4.605618 3.451668 2.157303 2.795427 4.237841 19 O 6.005676 4.921542 3.942563 4.478590 5.723314 6 7 8 9 10 6 C 0.000000 7 H 2.181645 0.000000 8 H 3.441060 2.491672 0.000000 9 H 2.132427 4.304956 5.008622 0.000000 10 H 1.087978 2.460129 4.306495 2.495362 0.000000 11 S 5.051948 5.733449 4.247741 5.008662 6.025570 12 O 4.622448 5.829228 4.825134 4.029633 5.522799 13 C 3.678408 5.300531 4.648737 2.638953 4.575676 14 H 4.610388 6.009715 4.932694 3.716079 5.567324 15 H 4.040866 5.925557 5.597481 2.435360 4.761034 16 C 4.225522 4.581255 2.648207 4.653050 5.311491 17 H 4.879208 4.767529 2.444149 5.605011 5.937837 18 H 4.935479 5.560717 3.709869 4.943868 6.017938 19 O 6.361216 6.852848 5.009353 6.331010 7.369124 11 12 13 14 15 11 S 0.000000 12 O 1.431824 0.000000 13 C 3.232984 2.269458 0.000000 14 H 3.020151 2.273967 1.082268 0.000000 15 H 3.952138 2.714050 1.082623 1.802444 0.000000 16 C 2.484939 3.018890 2.923616 2.702014 3.998399 17 H 2.931585 3.822005 4.003705 3.728410 5.075624 18 H 2.567383 2.924533 2.722687 2.118115 3.749441 19 O 1.422061 2.582725 4.256225 3.720475 4.992864 16 17 18 19 16 C 0.000000 17 H 1.081778 0.000000 18 H 1.083392 1.795093 0.000000 19 O 3.028063 3.136282 2.826598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400181 0.6760167 0.5840703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3978995907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.579396964764E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.65D-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 -0.000001020 -0.000146727 -0.000365832 2 6 0.000085872 -0.000035660 -0.000097456 3 6 0.000483314 0.000084770 0.000587730 4 6 0.000762825 0.000226603 0.000694510 5 6 0.000641988 0.000004004 0.000224382 6 6 0.000204134 -0.000150620 -0.000288373 7 1 -0.000021220 -0.000014652 -0.000061744 8 1 -0.000008423 -0.000000863 -0.000027869 9 1 0.000069713 -0.000003589 0.000013518 10 1 -0.000000782 -0.000027437 -0.000061370 11 16 -0.003774090 0.000574316 -0.003351306 12 8 -0.002586187 0.000102973 -0.002864164 13 6 0.002223212 0.000748074 0.002477600 14 1 0.000126720 0.000078864 0.000011037 15 1 0.000331827 0.000022073 0.000434204 16 6 0.001605883 -0.000183214 0.002592463 17 1 0.000168394 -0.000014275 0.000304091 18 1 0.000085380 0.000013386 0.000064367 19 8 -0.000397542 -0.001278027 -0.000285787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774090 RMS 0.001080195 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 = 0.000000611 at pt 67 Maximum DWI gradient std dev = 0.011761083 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.34642 # 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 2.765249 -1.144857 -0.441595 2 6 0 1.618157 -1.557336 0.137346 3 6 0 0.640088 -0.607956 0.684333 4 6 0 0.950004 0.830417 0.554595 5 6 0 2.198211 1.199466 -0.122917 6 6 0 3.062755 0.271753 -0.583086 7 1 0 3.501355 -1.851985 -0.823629 8 1 0 1.383464 -2.616022 0.243724 9 1 0 2.397820 2.266538 -0.229956 10 1 0 3.995669 0.544772 -1.071879 11 16 0 -1.979848 -0.158104 -0.626410 12 8 0 -1.481832 1.181646 -0.610264 13 6 0 0.091954 1.794271 0.958498 14 1 0 -0.804473 1.613040 1.536685 15 1 0 0.247685 2.844649 0.748238 16 6 0 -0.523542 -1.057767 1.212345 17 1 0 -0.783551 -2.107040 1.249478 18 1 0 -1.190002 -0.452275 1.814138 19 8 0 -3.216606 -0.676770 -0.156263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464201 1.468720 0.000000 4 C 2.861681 2.514337 1.477090 0.000000 5 C 2.432887 2.829162 2.519162 1.467393 0.000000 6 C 1.454411 2.439560 2.872204 2.463766 1.349016 7 H 1.089877 2.134648 3.465314 3.950212 3.391244 8 H 2.131507 1.089593 2.186110 3.487474 3.918698 9 H 3.437646 3.919796 3.491169 2.184980 1.090845 10 H 2.183125 3.396122 3.958912 3.464547 2.135417 11 S 4.850132 3.935329 2.963862 3.309981 4.421841 12 O 4.845489 4.203674 3.062875 2.719207 3.712216 13 C 4.212509 3.773176 2.479175 1.352184 2.441223 14 H 4.925699 4.228306 2.783179 2.157589 3.455638 15 H 4.865181 4.650683 3.475420 2.141934 2.696310 16 C 3.682288 2.447870 1.354681 2.483789 3.779678 17 H 4.047161 2.703186 2.143220 3.480909 4.659116 18 H 4.605650 3.452325 2.156369 2.794883 4.237974 19 O 6.006922 4.923062 3.947838 4.487490 5.730761 6 7 8 9 10 6 C 0.000000 7 H 2.181855 0.000000 8 H 3.441349 2.491677 0.000000 9 H 2.132137 4.304935 5.009260 0.000000 10 H 1.088019 2.459760 4.306396 2.495282 0.000000 11 S 5.061077 5.740358 4.255627 5.019964 6.033181 12 O 4.634859 5.837858 4.833374 4.046397 5.533688 13 C 3.676982 5.300487 4.650762 2.636755 4.574129 14 H 4.609549 6.009795 4.933943 3.715207 5.566611 15 H 4.039411 5.925833 5.600309 2.431904 4.759163 16 C 4.225248 4.579930 2.646329 4.654631 5.311221 17 H 4.879654 4.766891 2.442655 5.606963 5.938161 18 H 4.935266 5.561100 3.710894 4.943960 6.017838 19 O 6.364924 6.852555 5.008128 6.339580 7.372071 11 12 13 14 15 11 S 0.000000 12 O 1.429409 0.000000 13 C 3.258230 2.305022 0.000000 14 H 3.032728 2.292228 1.082002 0.000000 15 H 3.983477 2.757234 1.082477 1.801540 0.000000 16 C 2.512218 3.042235 2.928719 2.705057 4.004877 17 H 2.957775 3.842095 4.008916 3.731210 5.082708 18 H 2.581989 2.938127 2.724427 2.119231 3.751373 19 O 1.421135 2.582493 4.277301 3.731982 5.021935 16 17 18 19 16 C 0.000000 17 H 1.081646 0.000000 18 H 1.083026 1.795074 0.000000 19 O 3.044806 3.153021 2.835490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261430 0.6727321 0.5823518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9988691182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.634394857974E-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 -0.000021627 -0.000152348 -0.000407184 2 6 0.000087520 -0.000015531 -0.000079873 3 6 0.000516552 0.000110317 0.000621875 4 6 0.000804012 0.000220056 0.000722244 5 6 0.000689687 -0.000013870 0.000274265 6 6 0.000218178 -0.000165171 -0.000294072 7 1 -0.000027309 -0.000016360 -0.000069758 8 1 -0.000010539 0.000001617 -0.000025742 9 1 0.000076034 -0.000005136 0.000022643 10 1 -0.000000051 -0.000028500 -0.000062083 11 16 -0.003796500 0.000583733 -0.003306346 12 8 -0.002515279 0.000142116 -0.002749848 13 6 0.002122439 0.000654549 0.002347559 14 1 0.000124498 0.000070131 0.000034073 15 1 0.000309030 0.000012174 0.000404738 16 6 0.001559468 -0.000062929 0.002491910 17 1 0.000163080 -0.000002437 0.000296534 18 1 0.000089120 0.000023566 0.000077669 19 8 -0.000388313 -0.001355978 -0.000298604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796500 RMS 0.001059536 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= -0.0000088179 Current lowest Hessian eigenvalue = 0.0000445724 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 = 0.009895748 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.61573 # 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 2.764925 -1.145939 -0.444093 2 6 0 1.618878 -1.557415 0.136800 3 6 0 0.642898 -0.607462 0.688286 4 6 0 0.954588 0.832114 0.559097 5 6 0 2.202656 1.199305 -0.121253 6 6 0 3.064056 0.270900 -0.584831 7 1 0 3.499283 -1.853312 -0.828908 8 1 0 1.382657 -2.615908 0.242000 9 1 0 2.403436 2.266197 -0.227989 10 1 0 3.995907 0.542740 -1.076380 11 16 0 -1.988255 -0.156608 -0.633763 12 8 0 -1.493102 1.182024 -0.622304 13 6 0 0.104832 1.797571 0.972206 14 1 0 -0.798333 1.616390 1.539396 15 1 0 0.268813 2.849009 0.774597 16 6 0 -0.513982 -1.057848 1.226979 17 1 0 -0.772871 -2.107071 1.269365 18 1 0 -1.185090 -0.448848 1.819382 19 8 0 -3.218408 -0.683040 -0.157602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464800 1.469382 0.000000 4 C 2.862936 2.515842 1.478587 0.000000 5 C 2.433217 2.829646 2.520438 1.468122 0.000000 6 C 1.454895 2.439677 2.873039 2.464425 1.348648 7 H 1.089835 2.134496 3.465971 3.951397 3.391237 8 H 2.131243 1.089621 2.186383 3.488932 3.919210 9 H 3.438030 3.920282 3.492416 2.185237 1.090854 10 H 2.183287 3.395986 3.959757 3.465277 2.135203 11 S 4.858752 3.945559 2.978934 3.325780 4.434513 12 O 4.856126 4.214876 3.079351 2.740316 3.729608 13 C 4.212630 3.774410 2.480789 1.350871 2.440173 14 H 4.925596 4.228856 2.783353 2.156109 3.455091 15 H 4.865737 4.652530 3.477727 2.141167 2.695148 16 C 3.681232 2.446864 1.353295 2.484898 3.780554 17 H 4.046691 2.702829 2.142634 3.482442 4.660441 18 H 4.605635 3.452859 2.155476 2.794173 4.237841 19 O 6.008046 4.924483 3.953596 4.497026 5.738683 6 7 8 9 10 6 C 0.000000 7 H 2.182033 0.000000 8 H 3.441571 2.491687 0.000000 9 H 2.131892 4.304920 5.009773 0.000000 10 H 1.088055 2.459459 4.306304 2.495202 0.000000 11 S 5.070602 5.747170 4.263587 5.032056 6.041125 12 O 4.647498 5.846354 4.841621 4.063732 5.544735 13 C 3.675881 5.300496 4.652402 2.635083 4.572939 14 H 4.608767 6.009759 4.934805 3.714462 5.565945 15 H 4.038326 5.926127 5.602645 2.429293 4.757754 16 C 4.224994 4.578835 2.644801 4.655913 5.310973 17 H 4.880041 4.766387 2.441454 5.608607 5.938456 18 H 4.934928 5.561413 3.711820 4.943755 6.017592 19 O 6.368821 6.851829 5.006542 6.348865 7.375163 11 12 13 14 15 11 S 0.000000 12 O 1.427320 0.000000 13 C 3.283133 2.339819 0.000000 14 H 3.046646 2.311780 1.081775 0.000000 15 H 4.013922 2.799021 1.082341 1.800853 0.000000 16 C 2.539306 3.065216 2.932790 2.707399 4.010106 17 H 2.983850 3.862032 4.013091 3.733326 5.088481 18 H 2.597767 2.952362 2.725437 2.119712 3.752502 19 O 1.420259 2.582846 4.298118 3.744855 5.050255 16 17 18 19 16 C 0.000000 17 H 1.081522 0.000000 18 H 1.082686 1.795034 0.000000 19 O 3.061285 3.169345 2.845644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125463 0.6693778 0.5806012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6006714933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.687306695232E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000043850 -0.000153922 -0.000438070 2 6 0.000085450 0.000001098 -0.000059391 3 6 0.000539999 0.000130987 0.000641593 4 6 0.000828341 0.000207950 0.000732124 5 6 0.000719579 -0.000027947 0.000315065 6 6 0.000225686 -0.000175110 -0.000290375 7 1 -0.000032958 -0.000017260 -0.000075918 8 1 -0.000012122 0.000003661 -0.000022749 9 1 0.000080744 -0.000006420 0.000030992 10 1 0.000000836 -0.000029008 -0.000060645 11 16 -0.003719706 0.000573316 -0.003176007 12 8 -0.002404959 0.000171050 -0.002575248 13 6 0.001980748 0.000561146 0.002170403 14 1 0.000120803 0.000060825 0.000052343 15 1 0.000279779 0.000005369 0.000365040 16 6 0.001472447 0.000045488 0.002331655 17 1 0.000152261 0.000008220 0.000279320 18 1 0.000090406 0.000031805 0.000085954 19 8 -0.000363484 -0.001391247 -0.000306085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719706 RMS 0.001015513 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 = 0.008551668 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.88505 # 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 2.764467 -1.147055 -0.446917 2 6 0 1.619583 -1.557406 0.136376 3 6 0 0.646079 -0.606766 0.692527 4 6 0 0.959630 0.833739 0.563863 5 6 0 2.207463 1.199078 -0.119234 6 6 0 3.065484 0.269900 -0.586643 7 1 0 3.496730 -1.854793 -0.834929 8 1 0 1.381709 -2.615668 0.240405 9 1 0 2.409687 2.265765 -0.225326 10 1 0 3.996237 0.540549 -1.080992 11 16 0 -1.996900 -0.155094 -0.641178 12 8 0 -1.504439 1.182607 -0.634144 13 6 0 0.117377 1.800562 0.985526 14 1 0 -0.791448 1.619535 1.543284 15 1 0 0.288974 2.852791 0.799650 16 6 0 -0.504586 -1.057294 1.241366 17 1 0 -0.762439 -2.106424 1.289044 18 1 0 -1.179560 -0.444975 1.825328 19 8 0 -3.220187 -0.689777 -0.159038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465322 1.469942 0.000000 4 C 2.864029 2.517113 1.479839 0.000000 5 C 2.433510 2.830043 2.521497 1.468734 0.000000 6 C 1.455299 2.439761 2.873732 2.464995 1.348349 7 H 1.089795 2.134374 3.466540 3.952429 3.391247 8 H 2.131022 1.089645 2.186608 3.490156 3.919630 9 H 3.438359 3.920679 3.493451 2.185448 1.090858 10 H 2.183419 3.395863 3.960462 3.465904 2.135029 11 S 4.867478 3.956010 2.994681 3.342302 4.447795 12 O 4.866821 4.226214 3.096230 2.761986 3.747482 13 C 4.212770 3.775398 2.482056 1.349792 2.439414 14 H 4.925389 4.229115 2.783287 2.154766 3.454594 15 H 4.866289 4.654062 3.479588 2.140548 2.694386 16 C 3.680362 2.446060 1.352121 2.485748 3.781224 17 H 4.046358 2.702609 2.142133 3.483672 4.661536 18 H 4.605580 3.453298 2.154617 2.793303 4.237471 19 O 6.008998 4.925791 3.959806 4.507167 5.747064 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441745 2.491704 0.000000 9 H 2.131689 4.304913 5.010193 0.000000 10 H 1.088087 2.459211 4.306223 2.495130 0.000000 11 S 5.080485 5.753823 4.271605 5.044948 6.049384 12 O 4.660417 5.854725 4.849905 4.081757 5.556019 13 C 3.675049 5.300538 4.653690 2.633868 4.572055 14 H 4.608040 6.009602 4.935286 3.713874 5.565336 15 H 4.037591 5.926457 5.604540 2.427467 4.756792 16 C 4.224744 4.577940 2.643589 4.656919 5.310730 17 H 4.880381 4.766036 2.440562 5.609968 5.938732 18 H 4.934476 5.561676 3.712679 4.943277 6.017211 19 O 6.372871 6.850624 5.004603 6.358860 7.378379 11 12 13 14 15 11 S 0.000000 12 O 1.425486 0.000000 13 C 3.307707 2.373918 0.000000 14 H 3.061747 2.332478 1.081586 0.000000 15 H 4.043338 2.839298 1.082212 1.800341 0.000000 16 C 2.566113 3.087782 2.935921 2.709032 4.014177 17 H 3.009542 3.881617 4.016310 3.734736 5.093015 18 H 2.614523 2.967082 2.725756 2.119523 3.752848 19 O 1.419428 2.583668 4.318698 3.758935 5.077705 16 17 18 19 16 C 0.000000 17 H 1.081405 0.000000 18 H 1.082375 1.794995 0.000000 19 O 3.077448 3.185020 2.856886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992447 0.6659659 0.5788194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2042675330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000483 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) = -0.737275462990E-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 -0.000065718 -0.000152683 -0.000458048 2 6 0.000081337 0.000013904 -0.000038714 3 6 0.000553073 0.000146048 0.000648763 4 6 0.000837410 0.000193804 0.000728468 5 6 0.000734978 -0.000038746 0.000346000 6 6 0.000227669 -0.000180629 -0.000279744 7 1 -0.000037909 -0.000017428 -0.000080095 8 1 -0.000013195 0.000005250 -0.000019363 9 1 0.000083946 -0.000007523 0.000038071 10 1 0.000001737 -0.000029072 -0.000057771 11 16 -0.003575162 0.000547013 -0.002994309 12 8 -0.002278666 0.000191076 -0.002370278 13 6 0.001823727 0.000477691 0.001972752 14 1 0.000115887 0.000052149 0.000065429 15 1 0.000248910 0.000001657 0.000321517 16 6 0.001363478 0.000134603 0.002140082 17 1 0.000138275 0.000016849 0.000256265 18 1 0.000089535 0.000037936 0.000090050 19 8 -0.000329312 -0.001391898 -0.000309076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575162 RMS 0.000958212 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007523673 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.15436 # 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 2.763858 -1.148210 -0.450056 2 6 0 1.620272 -1.557322 0.136078 3 6 0 0.649610 -0.605885 0.697060 4 6 0 0.965113 0.835316 0.568893 5 6 0 2.212639 1.198791 -0.116865 6 6 0 3.067033 0.268762 -0.588506 7 1 0 3.493683 -1.856417 -0.841680 8 1 0 1.380627 -2.615317 0.238964 9 1 0 2.416590 2.265246 -0.221960 10 1 0 3.996668 0.538195 -1.085677 11 16 0 -2.005743 -0.153576 -0.648629 12 8 0 -1.515914 1.183373 -0.645756 13 6 0 0.129643 1.803305 0.998438 14 1 0 -0.783902 1.622502 1.548196 15 1 0 0.308161 2.856092 0.823253 16 6 0 -0.495375 -1.056156 1.255443 17 1 0 -0.752378 -2.105135 1.308278 18 1 0 -1.173505 -0.440674 1.831856 19 8 0 -3.221920 -0.696945 -0.160577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465773 1.470415 0.000000 4 C 2.864981 2.518189 1.480888 0.000000 5 C 2.433777 2.830377 2.522378 1.469251 0.000000 6 C 1.455641 2.439820 2.874304 2.465486 1.348105 7 H 1.089757 2.134277 3.467031 3.953328 3.391272 8 H 2.130840 1.089664 2.186791 3.491184 3.919984 9 H 3.438649 3.921013 3.494312 2.185621 1.090857 10 H 2.183528 3.395753 3.961044 3.466440 2.134887 11 S 4.876251 3.966642 3.011039 3.359502 4.461660 12 O 4.877604 4.237728 3.113533 2.784244 3.765909 13 C 4.212917 3.776170 2.483020 1.348897 2.438896 14 H 4.925085 4.229115 2.783001 2.153544 3.454159 15 H 4.866847 4.655327 3.481062 2.140052 2.693976 16 C 3.679647 2.445426 1.351120 2.486371 3.781713 17 H 4.046154 2.702521 2.141707 3.484640 4.662433 18 H 4.605492 3.453659 2.153788 2.792295 4.236901 19 O 6.009741 4.926975 3.966431 4.517875 5.755880 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491731 0.000000 9 H 2.131521 4.304915 5.010546 0.000000 10 H 1.088115 2.459003 4.306156 2.495067 0.000000 11 S 5.090681 5.760262 4.279660 5.058634 6.057928 12 O 4.673670 5.863000 4.858263 4.100566 5.567616 13 C 3.674435 5.300601 4.654673 2.633038 4.571424 14 H 4.607365 6.009336 4.935422 3.713452 5.564787 15 H 4.037167 5.926829 5.606059 2.426324 4.756232 16 C 4.224489 4.577218 2.642650 4.657679 5.310485 17 H 4.880684 4.765838 2.439965 5.611080 5.938994 18 H 4.933925 5.561903 3.713485 4.942565 6.016716 19 O 6.377040 6.848913 5.002322 6.369548 7.381694 11 12 13 14 15 11 S 0.000000 12 O 1.423858 0.000000 13 C 3.331979 2.407394 0.000000 14 H 3.077886 2.354167 1.081428 0.000000 15 H 4.071693 2.878059 1.082090 1.799968 0.000000 16 C 2.592557 3.109911 2.938234 2.710011 4.017231 17 H 3.034632 3.900708 4.018690 3.735483 5.096446 18 H 2.632081 2.982169 2.725476 2.118714 3.752503 19 O 1.418637 2.584850 4.339071 3.774079 5.104259 16 17 18 19 16 C 0.000000 17 H 1.081295 0.000000 18 H 1.082095 1.794969 0.000000 19 O 3.093250 3.199871 2.869054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862444 0.6625089 0.5770064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8102636768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.783893149463E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=5.90D-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=2.23D-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 -0.000085436 -0.000149410 -0.000467164 2 6 0.000076020 0.000023396 -0.000019806 3 6 0.000555889 0.000155879 0.000644444 4 6 0.000833167 0.000179486 0.000714242 5 6 0.000738500 -0.000047035 0.000367238 6 6 0.000225354 -0.000182345 -0.000264213 7 1 -0.000041961 -0.000016982 -0.000082206 8 1 -0.000013842 0.000006436 -0.000015957 9 1 0.000085749 -0.000008532 0.000043631 10 1 0.000002555 -0.000028783 -0.000054025 11 16 -0.003387344 0.000508463 -0.002785932 12 8 -0.002149986 0.000204166 -0.002154992 13 6 0.001666974 0.000408589 0.001772242 14 1 0.000110189 0.000044836 0.000073641 15 1 0.000219487 0.000000383 0.000278580 16 6 0.001245343 0.000202065 0.001937053 17 1 0.000122985 0.000023163 0.000230449 18 1 0.000086910 0.000041972 0.000090929 19 8 -0.000290553 -0.001365747 -0.000308154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387344 RMS 0.000894500 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 = 0.006719293 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.42368 # 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 2.763090 -1.149403 -0.453489 2 6 0 1.620943 -1.557174 0.135903 3 6 0 0.653459 -0.604836 0.701870 4 6 0 0.971014 0.836861 0.574179 5 6 0 2.218183 1.198445 -0.114159 6 6 0 3.068697 0.267494 -0.590402 7 1 0 3.490150 -1.858173 -0.849118 8 1 0 1.379421 -2.614865 0.237686 9 1 0 2.424150 2.264642 -0.217907 10 1 0 3.997209 0.535675 -1.090397 11 16 0 -2.014741 -0.152072 -0.656090 12 8 0 -1.527591 1.184304 -0.657115 13 6 0 0.141686 1.805870 1.010928 14 1 0 -0.775771 1.625354 1.553970 15 1 0 0.326441 2.859018 0.845355 16 6 0 -0.486366 -1.054498 1.269156 17 1 0 -0.742770 -2.103260 1.326878 18 1 0 -1.167012 -0.435991 1.838858 19 8 0 -3.223590 -0.704499 -0.162216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466161 1.470813 0.000000 4 C 2.865813 2.519107 1.481769 0.000000 5 C 2.434022 2.830665 2.523111 1.469688 0.000000 6 C 1.455932 2.439861 2.874770 2.465908 1.347907 7 H 1.089721 2.134198 3.467454 3.954116 3.391310 8 H 2.130690 1.089680 2.186939 3.492053 3.920287 9 H 3.438907 3.921300 3.495031 2.185763 1.090853 10 H 2.183619 3.395654 3.961522 3.466899 2.134769 11 S 4.885016 3.977406 3.027926 3.377319 4.476073 12 O 4.888517 4.249453 3.131268 2.807103 3.784947 13 C 4.213065 3.776763 2.483734 1.348151 2.438570 14 H 4.924704 4.228905 2.782539 2.152433 3.453790 15 H 4.867412 4.656373 3.482215 2.139657 2.693855 16 C 3.679059 2.444933 1.350263 2.486803 3.782050 17 H 4.046061 2.702549 2.141346 3.485387 4.663163 18 H 4.605379 3.453955 2.152990 2.791186 4.236178 19 O 6.010251 4.928025 3.973422 4.529102 5.765101 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131383 4.304925 5.010849 0.000000 10 H 1.088141 2.458827 4.306103 2.495011 0.000000 11 S 5.101146 5.766443 4.287717 5.073092 6.066726 12 O 4.687308 5.871223 4.866731 4.120230 5.579595 13 C 3.673997 5.300679 4.655404 2.632517 4.570998 14 H 4.606740 6.008983 4.935273 3.713183 5.564299 15 H 4.036999 5.927241 5.607265 2.425735 4.756007 16 C 4.224227 4.576643 2.641938 4.658234 5.310234 17 H 4.880955 4.765778 2.439626 5.611979 5.939243 18 H 4.933298 5.562102 3.714238 4.941674 6.016133 19 O 6.381299 6.846685 4.999713 6.380898 7.385085 11 12 13 14 15 11 S 0.000000 12 O 1.422398 0.000000 13 C 3.355990 2.440328 0.000000 14 H 3.094940 2.376691 1.081300 0.000000 15 H 4.099041 2.915394 1.081975 1.799704 0.000000 16 C 2.618564 3.131598 2.939871 2.710440 4.019437 17 H 3.058955 3.919215 4.020372 3.735669 5.098950 18 H 2.650286 2.997541 2.724721 2.117398 3.751605 19 O 1.417886 2.586292 4.359278 3.790162 5.129968 16 17 18 19 16 C 0.000000 17 H 1.081192 0.000000 18 H 1.081846 1.794963 0.000000 19 O 3.108653 3.213783 2.881997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735445 0.6590185 0.5751622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4190106409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.827043158239E-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=6.41D-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 -0.000101693 -0.000144649 -0.000465910 2 6 0.000069826 0.000030330 -0.000004042 3 6 0.000549141 0.000161339 0.000629692 4 6 0.000817789 0.000165962 0.000691647 5 6 0.000732358 -0.000053500 0.000379356 6 6 0.000220029 -0.000181031 -0.000245342 7 1 -0.000044992 -0.000016066 -0.000082293 8 1 -0.000014187 0.000007302 -0.000012820 9 1 0.000086283 -0.000009508 0.000047589 10 1 0.000003256 -0.000028217 -0.000049807 11 16 -0.003175140 0.000461424 -0.002568229 12 8 -0.002026116 0.000212079 -0.001942475 13 6 0.001519363 0.000354447 0.001580181 14 1 0.000104145 0.000039160 0.000077739 15 1 0.000193139 0.000000693 0.000238927 16 6 0.001126572 0.000248915 0.001735953 17 1 0.000107748 0.000027284 0.000204162 18 1 0.000083058 0.000044109 0.000089488 19 8 -0.000250580 -0.001320073 -0.000303815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175140 RMS 0.000828978 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 = 0.006102982 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.69301 # 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 2.762164 -1.150636 -0.457178 2 6 0 1.621589 -1.556968 0.135841 3 6 0 0.657586 -0.603635 0.706925 4 6 0 0.977298 0.838391 0.579699 5 6 0 2.224084 1.198044 -0.111135 6 6 0 3.070472 0.266104 -0.592310 7 1 0 3.486158 -1.860047 -0.857163 8 1 0 1.378091 -2.614321 0.236568 9 1 0 2.432350 2.263948 -0.213204 10 1 0 3.997867 0.532988 -1.095116 11 16 0 -2.023854 -0.150604 -0.663540 12 8 0 -1.539531 1.185390 -0.668201 13 6 0 0.153566 1.808327 1.022998 14 1 0 -0.767124 1.628170 1.560453 15 1 0 0.343936 2.861675 0.865982 16 6 0 -0.477574 -1.052389 1.282466 17 1 0 -0.733666 -2.100870 1.344710 18 1 0 -1.160163 -0.430987 1.846243 19 8 0 -3.225179 -0.712395 -0.163954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866546 2.519893 1.482511 0.000000 5 C 2.434250 2.830916 2.523724 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466272 1.347744 7 H 1.089688 2.134135 3.467818 3.954809 3.391357 8 H 2.130567 1.089694 2.187058 3.492792 3.920552 9 H 3.439141 3.921552 3.495634 2.185883 1.090846 10 H 2.183693 3.395566 3.961911 3.467292 2.134671 11 S 4.893732 3.988248 3.045247 3.395684 4.490989 12 O 4.899605 4.261419 3.149429 2.830564 3.804640 13 C 4.213213 3.777214 2.484250 1.347525 2.438391 14 H 4.924274 4.228542 2.781953 2.151427 3.453483 15 H 4.867978 4.657242 3.483108 2.139342 2.693953 16 C 3.678575 2.444552 1.349525 2.487083 3.782265 17 H 4.046056 2.702669 2.141043 3.485957 4.663754 18 H 4.605246 3.454194 2.152224 2.790017 4.235352 19 O 6.010517 4.928929 3.980719 4.540790 5.774690 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442098 2.491812 0.000000 9 H 2.131269 4.304943 5.011115 0.000000 10 H 1.088165 2.458675 4.306061 2.494963 0.000000 11 S 5.111836 5.772340 4.295733 5.088282 6.075745 12 O 4.701380 5.879451 4.875339 4.140791 5.592018 13 C 3.673692 5.300768 4.655937 2.632231 4.570727 14 H 4.606165 6.008571 4.934911 3.713045 5.563867 15 H 4.037029 5.927684 5.608223 2.425569 4.756038 16 C 4.223960 4.576188 2.641406 4.658624 5.309980 17 H 4.881196 4.765832 2.439493 5.612699 5.939475 18 H 4.932621 5.562276 3.714934 4.940662 6.015490 19 O 6.385622 6.843953 4.996782 6.392862 7.388534 11 12 13 14 15 11 S 0.000000 12 O 1.421081 0.000000 13 C 3.379790 2.472809 0.000000 14 H 3.112804 2.399909 1.081196 0.000000 15 H 4.125493 2.951457 1.081867 1.799522 0.000000 16 C 2.644076 3.152858 2.940979 2.710445 4.020974 17 H 3.082400 3.937097 4.021504 3.735425 5.100711 18 H 2.669005 3.013142 2.723627 2.115722 3.750313 19 O 1.417173 2.587907 4.379362 3.807079 5.154932 16 17 18 19 16 C 0.000000 17 H 1.081097 0.000000 18 H 1.081625 1.794978 0.000000 19 O 3.123630 3.226696 2.895578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611409 0.6555060 0.5732863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0306884338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.866790228974E-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 -0.000113730 -0.000138821 -0.000455295 2 6 0.000062808 0.000035404 0.000007762 3 6 0.000534075 0.000163392 0.000605908 4 6 0.000793593 0.000153667 0.000662511 5 6 0.000718446 -0.000058602 0.000383115 6 6 0.000212936 -0.000177467 -0.000224261 7 1 -0.000046951 -0.000014837 -0.000080526 8 1 -0.000014359 0.000007927 -0.000010159 9 1 0.000085690 -0.000010470 0.000049975 10 1 0.000003857 -0.000027451 -0.000045372 11 16 -0.002952843 0.000409644 -0.002352846 12 8 -0.001910251 0.000216128 -0.001740857 13 6 0.001385223 0.000313545 0.001403292 14 1 0.000098107 0.000035037 0.000078701 15 1 0.000170468 0.000001817 0.000203916 16 6 0.001012627 0.000278167 0.001545255 17 1 0.000093431 0.000029576 0.000178959 18 1 0.000078455 0.000044682 0.000086496 19 8 -0.000211582 -0.001261339 -0.000296574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952843 RMS 0.000764643 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 = 0.005660939 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.96234 # 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 2.761090 -1.151906 -0.461076 2 6 0 1.622198 -1.556708 0.135875 3 6 0 0.661947 -0.602292 0.712178 4 6 0 0.983931 0.839916 0.585423 5 6 0 2.230326 1.197585 -0.107823 6 6 0 3.072357 0.264598 -0.594208 7 1 0 3.481749 -1.862027 -0.865706 8 1 0 1.376631 -2.613691 0.235591 9 1 0 2.441159 2.263163 -0.207912 10 1 0 3.998650 0.530137 -1.099798 11 16 0 -2.033042 -0.149190 -0.670963 12 8 0 -1.551783 1.186625 -0.679000 13 6 0 0.165341 1.810738 1.034663 14 1 0 -0.758015 1.631030 1.567508 15 1 0 0.360797 2.864153 0.885221 16 6 0 -0.469009 -1.049894 1.295347 17 1 0 -0.725085 -2.098036 1.361694 18 1 0 -1.153027 -0.425723 1.853938 19 8 0 -3.226677 -0.720589 -0.165781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471434 0.000000 4 C 2.867195 2.520573 1.483140 0.000000 5 C 2.434461 2.831137 2.524236 1.470380 0.000000 6 C 1.456398 2.439905 2.875451 2.466586 1.347609 7 H 1.089655 2.134084 3.468132 3.955423 3.391412 8 H 2.130466 1.089706 2.187153 3.493422 3.920784 9 H 3.439352 3.921773 3.496140 2.185985 1.090838 10 H 2.183755 3.395486 3.962226 3.467631 2.134589 11 S 4.902366 3.999109 3.062898 3.414522 4.506354 12 O 4.910915 4.273647 3.167996 2.854613 3.825011 13 C 4.213359 3.777558 2.484617 1.346996 2.438317 14 H 4.923818 4.228080 2.781296 2.150518 3.453229 15 H 4.868537 4.657968 3.483802 2.139091 2.694203 16 C 3.678174 2.444255 1.348886 2.487249 3.782387 17 H 4.046117 2.702852 2.140789 3.486387 4.664231 18 H 4.605099 3.454381 2.151493 2.788828 4.234467 19 O 6.010539 4.929673 3.988257 4.552878 5.784602 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131173 4.304964 5.011350 0.000000 10 H 1.088186 2.458543 4.306030 2.494918 0.000000 11 S 5.122715 5.777946 4.303658 5.104150 6.084956 12 O 4.715930 5.887749 4.884106 4.162265 5.604940 13 C 3.673487 5.300865 4.656319 2.632115 4.570570 14 H 4.605638 6.008126 4.934407 3.713008 5.563483 15 H 4.037197 5.928143 5.608985 2.425704 4.756249 16 C 4.223692 4.575828 2.641009 4.658886 5.309726 17 H 4.881409 4.765969 2.439511 5.613273 5.939688 18 H 4.931920 5.562426 3.715565 4.939587 6.014815 19 O 6.389990 6.840742 4.993533 6.405382 7.392026 11 12 13 14 15 11 S 0.000000 12 O 1.419886 0.000000 13 C 3.403434 2.504929 0.000000 14 H 3.131394 2.423708 1.081113 0.000000 15 H 4.151194 2.986444 1.081767 1.799402 0.000000 16 C 2.669053 3.173714 2.941695 2.710157 4.022008 17 H 3.104907 3.954347 4.022228 3.734887 5.101910 18 H 2.688126 3.028935 2.722327 2.113838 3.748781 19 O 1.416499 2.589620 4.399371 3.824748 5.179281 16 17 18 19 16 C 0.000000 17 H 1.081008 0.000000 18 H 1.081432 1.795013 0.000000 19 O 3.138163 3.238596 2.909679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490280 0.6519812 0.5713788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6453777313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.903304923264E-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 -0.000121310 -0.000132288 -0.000436786 2 6 0.000054961 0.000039128 0.000015349 3 6 0.000512332 0.000162920 0.000574887 4 6 0.000762849 0.000142726 0.000628481 5 6 0.000698402 -0.000062597 0.000379418 6 6 0.000205135 -0.000172367 -0.000201792 7 1 -0.000047859 -0.000013445 -0.000077197 8 1 -0.000014470 0.000008381 -0.000008096 9 1 0.000084121 -0.000011401 0.000050894 10 1 0.000004406 -0.000026555 -0.000040874 11 16 -0.002730918 0.000356582 -0.002147098 12 8 -0.001803242 0.000217203 -0.001554750 13 6 0.001265923 0.000283073 0.001244958 14 1 0.000092322 0.000032161 0.000077521 15 1 0.000151419 0.000003189 0.000173967 16 6 0.000906712 0.000293651 0.001369768 17 1 0.000080501 0.000030496 0.000155780 18 1 0.000073503 0.000044092 0.000082563 19 8 -0.000174788 -0.001194950 -0.000286994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730918 RMS 0.000703345 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 = 0.005381770 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.23167 # 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 2.759886 -1.153210 -0.465124 2 6 0 1.622758 -1.556396 0.135979 3 6 0 0.666491 -0.600818 0.717574 4 6 0 0.990870 0.841447 0.591312 5 6 0 2.236881 1.197068 -0.104261 6 6 0 3.074354 0.262983 -0.596067 7 1 0 3.476981 -1.864104 -0.874620 8 1 0 1.375028 -2.612978 0.234717 9 1 0 2.450533 2.262283 -0.202116 10 1 0 3.999570 0.527124 -1.104398 11 16 0 -2.042273 -0.147847 -0.678345 12 8 0 -1.564388 1.188003 -0.689503 13 6 0 0.177067 1.813153 1.045952 14 1 0 -0.748483 1.634005 1.575032 15 1 0 0.377176 2.866529 0.903204 16 6 0 -0.460676 -1.047074 1.307785 17 1 0 -0.717024 -2.094827 1.377794 18 1 0 -1.145662 -0.420258 1.861884 19 8 0 -3.228070 -0.729043 -0.167688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471676 0.000000 4 C 2.867774 2.521163 1.483675 0.000000 5 C 2.434658 2.831330 2.524665 1.470657 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 1.089625 2.134042 3.468404 3.955971 3.391470 8 H 2.130383 1.089718 2.187228 3.493965 3.920988 9 H 3.439544 3.921967 3.496567 2.186073 1.090828 10 H 2.183807 3.395413 3.962481 3.467925 2.134518 11 S 4.910900 4.009936 3.080775 3.433757 4.522115 12 O 4.922496 4.286146 3.186936 2.879224 3.846068 13 C 4.213504 3.777822 2.484879 1.346546 2.438317 14 H 4.923358 4.227567 2.780615 2.149699 3.453019 15 H 4.869078 4.658581 3.484344 2.138890 2.694548 16 C 3.677837 2.444021 1.348332 2.487334 3.782441 17 H 4.046219 2.703071 2.140577 3.486713 4.664614 18 H 4.604941 3.454520 2.150800 2.787655 4.233564 19 O 6.010325 4.930240 3.995965 4.565301 5.794793 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304988 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494876 0.000000 11 S 5.133753 5.783271 4.311438 5.120627 6.094339 12 O 4.730996 5.896187 4.893036 4.184640 5.618409 13 C 3.673354 5.300967 4.656593 2.632117 4.570493 14 H 4.605156 6.007670 4.933823 3.713043 5.563141 15 H 4.037454 5.928602 5.609597 2.426036 4.756576 16 C 4.223428 4.575540 2.640708 4.659053 5.309474 17 H 4.881593 4.766160 2.439628 5.613728 5.939879 18 H 4.931215 5.562550 3.716123 4.938495 6.014131 19 O 6.394387 6.837092 4.989956 6.418391 7.395550 11 12 13 14 15 11 S 0.000000 12 O 1.418799 0.000000 13 C 3.426979 2.536785 0.000000 14 H 3.150650 2.448007 1.081047 0.000000 15 H 4.176301 3.020569 1.081675 1.799327 0.000000 16 C 2.693469 3.194199 2.942137 2.709693 4.022681 17 H 3.126455 3.970984 4.022665 3.734178 5.102702 18 H 2.707561 3.044899 2.720934 2.111878 3.747141 19 O 1.415866 2.591369 4.419348 3.843101 5.203148 16 17 18 19 16 C 0.000000 17 H 1.080927 0.000000 18 H 1.081263 1.795065 0.000000 19 O 3.152244 3.249498 2.924199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372006 0.6484529 0.5694403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2631182542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.936813145580E-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=9.98D-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 -0.000124627 -0.000125355 -0.000412150 2 6 0.000046335 0.000041843 0.000018952 3 6 0.000485734 0.000160619 0.000538664 4 6 0.000727646 0.000133109 0.000591155 5 6 0.000673617 -0.000065597 0.000369317 6 6 0.000197412 -0.000166339 -0.000178613 7 1 -0.000047793 -0.000012019 -0.000072674 8 1 -0.000014595 0.000008716 -0.000006660 9 1 0.000081736 -0.000012259 0.000050516 10 1 0.000004954 -0.000025587 -0.000036410 11 16 -0.002516598 0.000305083 -0.001955166 12 8 -0.001704671 0.000215978 -0.001386315 13 6 0.001161082 0.000260036 0.001106178 14 1 0.000086932 0.000030161 0.000075052 15 1 0.000135585 0.000004457 0.000148896 16 6 0.000810404 0.000299146 0.001211694 17 1 0.000069131 0.000030484 0.000135076 18 1 0.000068520 0.000042720 0.000078122 19 8 -0.000140803 -0.001125195 -0.000275633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516598 RMS 0.000646132 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 = 0.005246748 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.50100 # 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 2.758575 -1.154546 -0.469263 2 6 0 1.623253 -1.556035 0.136125 3 6 0 0.671170 -0.599222 0.723055 4 6 0 0.998076 0.842989 0.597322 5 6 0 2.243721 1.196493 -0.100495 6 6 0 3.076469 0.261265 -0.597862 7 1 0 3.471918 -1.866266 -0.883768 8 1 0 1.373264 -2.612185 0.233899 9 1 0 2.460410 2.261304 -0.195913 10 1 0 4.000644 0.523955 -1.108871 11 16 0 -2.051518 -0.146587 -0.685676 12 8 0 -1.577373 1.189517 -0.699711 13 6 0 0.188792 1.815611 1.056905 14 1 0 -0.738555 1.637145 1.582955 15 1 0 0.393220 2.868856 0.920082 16 6 0 -0.452574 -1.043977 1.319782 17 1 0 -0.709470 -2.091301 1.393011 18 1 0 -1.138111 -0.414635 1.870036 19 8 0 -3.229350 -0.737720 -0.169665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868294 2.521679 1.484133 0.000000 5 C 2.434841 2.831498 2.525023 1.470899 0.000000 6 C 1.456749 2.439908 2.875887 2.467101 1.347403 7 H 1.089595 2.134007 3.468641 3.956461 3.391530 8 H 2.130313 1.089728 2.187288 3.494434 3.921166 9 H 3.439718 3.922137 3.496926 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468183 2.134458 11 S 4.919330 4.020678 3.098779 3.453313 4.538213 12 O 4.934388 4.298917 3.206212 2.904361 3.867799 13 C 4.213646 3.778030 2.485068 1.346162 2.438363 14 H 4.922911 4.227038 2.779944 2.148963 3.452846 15 H 4.869595 4.659102 3.484772 2.138729 2.694945 16 C 3.677552 2.443830 1.347847 2.487364 3.782447 17 H 4.046345 2.703307 2.140399 3.486961 4.664921 18 H 4.604774 3.454616 2.150147 2.786524 4.232672 19 O 6.009887 4.930609 4.003771 4.577995 5.805210 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494834 0.000000 11 S 5.144930 5.788341 4.319019 5.137636 6.103883 12 O 4.746606 5.904831 4.902124 4.207878 5.632465 13 C 3.673272 5.301071 4.656790 2.632194 4.570468 14 H 4.604716 6.007220 4.933207 3.713128 5.562834 15 H 4.037761 5.929050 5.610093 2.426487 4.756966 16 C 4.223170 4.575307 2.640473 4.659152 5.309230 17 H 4.881749 4.766379 2.439803 5.614088 5.940046 18 H 4.930522 5.562646 3.716608 4.937423 6.013455 19 O 6.398802 6.833048 4.986034 6.431811 7.399104 11 12 13 14 15 11 S 0.000000 12 O 1.417809 0.000000 13 C 3.450478 2.568469 0.000000 14 H 3.170530 2.472762 1.080995 0.000000 15 H 4.200964 3.054037 1.081589 1.799285 0.000000 16 C 2.717314 3.214346 2.942397 2.709144 4.023107 17 H 3.147054 3.987042 4.022910 3.733395 5.103209 18 H 2.727239 3.061022 2.719531 2.109943 3.745490 19 O 1.415271 2.593109 4.439331 3.862087 5.226657 16 17 18 19 16 C 0.000000 17 H 1.080854 0.000000 18 H 1.081116 1.795131 0.000000 19 O 3.165869 3.259438 2.939055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256543 0.6449280 0.5674717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8839462707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.967563452684E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000124175 -0.000118274 -0.000383268 2 6 0.000037133 0.000043748 0.000019213 3 6 0.000456058 0.000157033 0.000499323 4 6 0.000689784 0.000124657 0.000552008 5 6 0.000645311 -0.000067651 0.000354038 6 6 0.000190219 -0.000159868 -0.000155379 7 1 -0.000046885 -0.000010652 -0.000067353 8 1 -0.000014771 0.000008971 -0.000005809 9 1 0.000078697 -0.000012994 0.000049055 10 1 0.000005529 -0.000024593 -0.000032064 11 16 -0.002314528 0.000257290 -0.001779035 12 8 -0.001613624 0.000212879 -0.001236035 13 6 0.001069342 0.000241862 0.000986332 14 1 0.000082001 0.000028694 0.000071941 15 1 0.000122444 0.000005446 0.000128209 16 6 0.000724177 0.000297839 0.001071406 17 1 0.000059302 0.000029900 0.000116963 18 1 0.000063710 0.000040891 0.000073520 19 8 -0.000109724 -0.001055176 -0.000263065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314528 RMS 0.000593486 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 = 0.005232793 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 3.77034 # 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 2.757183 -1.155912 -0.473434 2 6 0 1.623668 -1.555624 0.136282 3 6 0 0.675939 -0.597512 0.728564 4 6 0 1.005509 0.844548 0.603411 5 6 0 2.250810 1.195861 -0.096574 6 6 0 3.078707 0.259449 -0.599564 7 1 0 3.466630 -1.868506 -0.893018 8 1 0 1.371317 -2.611312 0.233085 9 1 0 2.470723 2.260227 -0.189414 10 1 0 4.001890 0.520632 -1.113171 11 16 0 -2.060757 -0.145415 -0.692950 12 8 0 -1.590755 1.191162 -0.709629 13 6 0 0.200558 1.818134 1.067569 14 1 0 -0.728245 1.640479 1.591235 15 1 0 0.409050 2.871173 0.936014 16 6 0 -0.444700 -1.040645 1.331346 17 1 0 -0.702397 -2.087504 1.407375 18 1 0 -1.130407 -0.408887 1.878360 19 8 0 -3.230504 -0.746591 -0.171698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868762 2.522133 1.484526 0.000000 5 C 2.435010 2.831642 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876039 2.467314 1.347323 7 H 1.089567 2.133978 3.468849 3.956903 3.391591 8 H 2.130254 1.089738 2.187336 3.494842 3.921320 9 H 3.439874 3.922282 3.497228 2.186223 1.090805 10 H 2.183886 3.395278 3.962850 3.468410 2.134405 11 S 4.927661 4.031291 3.116826 3.473121 4.554591 12 O 4.946627 4.311950 3.225780 2.929984 3.890177 13 C 4.213784 3.778198 2.485208 1.345831 2.438440 14 H 4.922486 4.226518 2.779305 2.148303 3.452702 15 H 4.870081 4.659549 3.485117 2.138597 2.695364 16 C 3.677305 2.443671 1.347422 2.487358 3.782418 17 H 4.046479 2.703544 2.140250 3.487152 4.665166 18 H 4.604600 3.454674 2.149534 2.785451 4.231810 19 O 6.009241 4.930757 4.011607 4.590896 5.815803 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494792 0.000000 11 S 5.156232 5.793193 4.326352 5.155093 6.113583 12 O 4.762781 5.913742 4.911353 4.231918 5.647135 13 C 3.673224 5.301174 4.656934 2.632319 4.570478 14 H 4.604316 6.006785 4.932592 3.713246 5.562557 15 H 4.038090 5.929478 5.610500 2.427002 4.757384 16 C 4.222920 4.575113 2.640283 4.659202 5.308994 17 H 4.881878 4.766608 2.440004 5.614373 5.940188 18 H 4.929850 5.562713 3.717019 4.936396 6.012798 19 O 6.403228 6.828660 4.981745 6.445561 7.402685 11 12 13 14 15 11 S 0.000000 12 O 1.416905 0.000000 13 C 3.473975 2.600063 0.000000 14 H 3.191005 2.497956 1.080954 0.000000 15 H 4.225314 3.087037 1.081511 1.799266 0.000000 16 C 2.740593 3.234190 2.942542 2.708573 4.023368 17 H 3.166736 4.002566 4.023034 3.732604 5.103525 18 H 2.747109 3.077299 2.718175 2.108098 3.743893 19 O 1.414717 2.594809 4.459348 3.881667 5.249914 16 17 18 19 16 C 0.000000 17 H 1.080787 0.000000 18 H 1.080989 1.795209 0.000000 19 O 3.179042 3.268461 2.954182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143849 0.6414124 0.5654745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079160651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.995806667595E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.84D-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=6.01D-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=5.66D-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 -0.000120651 -0.000111236 -0.000351961 2 6 0.000027651 0.000044985 0.000017003 3 6 0.000424904 0.000152531 0.000458791 4 6 0.000650738 0.000117181 0.000512411 5 6 0.000614544 -0.000068806 0.000334894 6 6 0.000183704 -0.000153308 -0.000132744 7 1 -0.000045297 -0.000009407 -0.000061607 8 1 -0.000014989 0.000009174 -0.000005431 9 1 0.000075166 -0.000013560 0.000046755 10 1 0.000006127 -0.000023603 -0.000027917 11 16 -0.002127256 0.000214565 -0.001619259 12 8 -0.001529077 0.000208259 -0.001103306 13 6 0.000988975 0.000226615 0.000883802 14 1 0.000077536 0.000027495 0.000068623 15 1 0.000111467 0.000006100 0.000111267 16 6 0.000647773 0.000292151 0.000948200 17 1 0.000050899 0.000029001 0.000101343 18 1 0.000059208 0.000038831 0.000068939 19 8 -0.000081424 -0.000986968 -0.000249803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127256 RMS 0.000545516 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 = 0.005310489 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.03968 # 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 2.755737 -1.157306 -0.477580 2 6 0 1.623989 -1.555165 0.136423 3 6 0 0.680759 -0.595697 0.734052 4 6 0 1.013132 0.846124 0.609537 5 6 0 2.258110 1.195173 -0.092552 6 6 0 3.081073 0.257540 -0.601150 7 1 0 3.461184 -1.870818 -0.902249 8 1 0 1.369168 -2.610361 0.232223 9 1 0 2.481398 2.259053 -0.182728 10 1 0 4.003323 0.517161 -1.117256 11 16 0 -2.069975 -0.144335 -0.700163 12 8 0 -1.604539 1.192932 -0.719268 13 6 0 0.212397 1.820732 1.077995 14 1 0 -0.717562 1.644018 1.599856 15 1 0 0.424765 2.873501 0.951154 16 6 0 -0.437047 -1.037108 1.342493 17 1 0 -0.695779 -2.083472 1.420930 18 1 0 -1.122576 -0.403037 1.886831 19 8 0 -3.231522 -0.755633 -0.173776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471303 0.000000 6 C 1.457018 2.439879 2.876158 2.467503 1.347254 7 H 1.089540 2.133954 3.469030 3.957300 3.391650 8 H 2.130203 1.089748 2.187375 3.495199 3.921452 9 H 3.440015 3.922406 3.497482 2.186288 1.090794 10 H 2.183917 3.395214 3.962981 3.468612 2.134359 11 S 4.935904 4.041743 3.134842 3.493118 4.571191 12 O 4.959238 4.325233 3.245600 2.956044 3.913162 13 C 4.213918 3.778337 2.485315 1.345545 2.438534 14 H 4.922089 4.226023 2.778712 2.147712 3.452583 15 H 4.870535 4.659936 3.485398 2.138488 2.695786 16 C 3.677089 2.443534 1.347047 2.487329 3.782367 17 H 4.046615 2.703773 2.140125 3.487301 4.665362 18 H 4.604419 3.454699 2.148962 2.784445 4.230989 19 O 6.008403 4.930665 4.019412 4.603943 5.826517 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130901 4.305058 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 S 5.167649 5.797870 4.333397 5.172911 6.123438 12 O 4.779526 5.922971 4.920702 4.256686 5.662436 13 C 3.673200 5.301275 4.657042 2.632473 4.570508 14 H 4.603952 6.006373 4.931998 3.713384 5.562307 15 H 4.038424 5.929882 5.610838 2.427545 4.757807 16 C 4.222681 4.574947 2.640121 4.659217 5.308767 17 H 4.881983 4.766836 2.440214 5.614597 5.940307 18 H 4.929206 5.562751 3.717364 4.935426 6.012166 19 O 6.407653 6.823973 4.977067 6.459557 7.406291 11 12 13 14 15 11 S 0.000000 12 O 1.416079 0.000000 13 C 3.497507 2.631642 0.000000 14 H 3.212057 2.523596 1.080921 0.000000 15 H 4.249459 3.119726 1.081439 1.799265 0.000000 16 C 2.763320 3.253763 2.942615 2.708017 4.023521 17 H 3.185546 4.017601 4.023083 3.731845 5.103713 18 H 2.767134 3.093729 2.716895 2.106377 3.742386 19 O 1.414200 2.596448 4.479416 3.901806 5.272999 16 17 18 19 16 C 0.000000 17 H 1.080728 0.000000 18 H 1.080879 1.795294 0.000000 19 O 3.191769 3.276620 2.969525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033879 0.6379111 0.5634508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1351068575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.102178370825E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-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 -0.000114871 -0.000104402 -0.000319838 2 6 0.000018314 0.000045641 0.000013295 3 6 0.000393546 0.000147391 0.000418705 4 6 0.000611639 0.000110481 0.000473505 5 6 0.000582262 -0.000069137 0.000313239 6 6 0.000177760 -0.000146861 -0.000111394 7 1 -0.000043203 -0.000008313 -0.000055747 8 1 -0.000015216 0.000009341 -0.000005386 9 1 0.000071306 -0.000013930 0.000043874 10 1 0.000006730 -0.000022635 -0.000024035 11 16 -0.001955835 0.000177565 -0.001475531 12 8 -0.001450064 0.000202424 -0.000986842 13 6 0.000918194 0.000212998 0.000796462 14 1 0.000073499 0.000026394 0.000065329 15 1 0.000102197 0.000006434 0.000097417 16 6 0.000580535 0.000283756 0.000840750 17 1 0.000043761 0.000027953 0.000087993 18 1 0.000055073 0.000036679 0.000064493 19 8 -0.000055629 -0.000921778 -0.000236288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955835 RMS 0.000502089 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 = 0.005450552 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.30902 # 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 2.754262 -1.158724 -0.481656 2 6 0 1.624207 -1.554660 0.136528 3 6 0 0.685597 -0.593785 0.739476 4 6 0 1.020911 0.847719 0.615666 5 6 0 2.265585 1.194431 -0.088475 6 6 0 3.083570 0.255544 -0.602603 7 1 0 3.455640 -1.873193 -0.911358 8 1 0 1.366802 -2.609334 0.231274 9 1 0 2.492362 2.257785 -0.175958 10 1 0 4.004955 0.513548 -1.121094 11 16 0 -2.079159 -0.143341 -0.707314 12 8 0 -1.618719 1.194821 -0.728641 13 6 0 0.224332 1.823407 1.088230 14 1 0 -0.706514 1.647754 1.608814 15 1 0 0.440440 2.875850 0.965641 16 6 0 -0.429605 -1.033392 1.353245 17 1 0 -0.689586 -2.079236 1.433734 18 1 0 -1.114634 -0.397100 1.895428 19 8 0 -3.232392 -0.764825 -0.175887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876249 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957660 3.391708 8 H 2.130160 1.089757 2.187406 3.495513 3.921565 9 H 3.440142 3.922510 3.497695 2.186349 1.090781 10 H 2.183943 3.395152 3.963085 3.468793 2.134318 11 S 4.944075 4.052013 3.152774 3.513248 4.587962 12 O 4.972236 4.338747 3.265632 2.982497 3.936702 13 C 4.214047 3.778455 2.485400 1.345296 2.438639 14 H 4.921723 4.225559 2.778169 2.147184 3.452487 15 H 4.870958 4.660274 3.485630 2.138398 2.696198 16 C 3.676898 2.443412 1.346715 2.487287 3.782300 17 H 4.046745 2.703990 2.140020 3.487420 4.665517 18 H 4.604232 3.454696 2.148428 2.783508 4.230215 19 O 6.007385 4.930314 4.027131 4.617081 5.837300 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492139 0.000000 9 H 2.130850 4.305078 5.012142 0.000000 10 H 1.088278 2.458102 4.305942 2.494711 0.000000 11 S 5.179174 5.802415 4.340129 5.191007 6.133446 12 O 4.796837 5.932555 4.930149 4.282095 5.678367 13 C 3.673193 5.301373 4.657124 2.632644 4.570553 14 H 4.603624 6.005986 4.931436 3.713537 5.562083 15 H 4.038753 5.930259 5.611121 2.428093 4.758225 16 C 4.222451 4.574803 2.639979 4.659206 5.308549 17 H 4.882066 4.767055 2.440419 5.614771 5.940403 18 H 4.928592 5.562760 3.717648 4.934519 6.011562 19 O 6.412068 6.819030 4.971980 6.473714 7.409915 11 12 13 14 15 11 S 0.000000 12 O 1.415323 0.000000 13 C 3.521101 2.663264 0.000000 14 H 3.233671 2.549698 1.080896 0.000000 15 H 4.273485 3.152234 1.081373 1.799276 0.000000 16 C 2.785520 3.273098 2.942646 2.707497 4.023603 17 H 3.203543 4.032195 4.023088 3.731139 5.103816 18 H 2.787287 3.110314 2.715705 2.104790 3.740984 19 O 1.413719 2.598016 4.499542 3.922468 5.295969 16 17 18 19 16 C 0.000000 17 H 1.080675 0.000000 18 H 1.080784 1.795385 0.000000 19 O 3.204058 3.283964 2.985040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926571 0.6344280 0.5614033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7656215542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.104571871387E-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 -0.000107607 -0.000097858 -0.000288210 2 6 0.000009505 0.000045798 0.000008979 3 6 0.000363015 0.000141789 0.000380380 4 6 0.000573327 0.000104377 0.000436241 5 6 0.000549273 -0.000068756 0.000290278 6 6 0.000172131 -0.000140635 -0.000091873 7 1 -0.000040781 -0.000007372 -0.000050027 8 1 -0.000015402 0.000009478 -0.000005525 9 1 0.000067254 -0.000014100 0.000040640 10 1 0.000007281 -0.000021693 -0.000020506 11 16 -0.001800179 0.000146417 -0.001347036 12 8 -0.001375802 0.000195640 -0.000884989 13 6 0.000855337 0.000200218 0.000721996 14 1 0.000069840 0.000025295 0.000062162 15 1 0.000094245 0.000006493 0.000086050 16 6 0.000521586 0.000273711 0.000747439 17 1 0.000037722 0.000026847 0.000076644 18 1 0.000051317 0.000034517 0.000060245 19 8 -0.000032063 -0.000860168 -0.000222887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800179 RMS 0.000462918 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 = 0.005634702 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.57836 # 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 2.752777 -1.160167 -0.485624 2 6 0 1.624317 -1.554112 0.136582 3 6 0 0.690428 -0.591786 0.744810 4 6 0 1.028815 0.849329 0.621770 5 6 0 2.273196 1.193637 -0.084388 6 6 0 3.086195 0.253466 -0.603912 7 1 0 3.450051 -1.875627 -0.920265 8 1 0 1.364214 -2.608233 0.230212 9 1 0 2.503542 2.256428 -0.169196 10 1 0 4.006787 0.509799 -1.124668 11 16 0 -2.088305 -0.142428 -0.714407 12 8 0 -1.633282 1.196821 -0.737764 13 6 0 0.236376 1.826152 1.098318 14 1 0 -0.695110 1.651674 1.618111 15 1 0 0.456123 2.878221 0.979593 16 6 0 -0.422363 -1.029520 1.363626 17 1 0 -0.683788 -2.074820 1.445846 18 1 0 -1.106597 -0.391090 1.904134 19 8 0 -3.233103 -0.774146 -0.178021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471628 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 1.089489 2.133918 3.469329 3.957985 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921662 9 H 3.440257 3.922595 3.497873 2.186407 1.090769 10 H 2.183965 3.395091 3.963165 3.468955 2.134282 11 S 4.952192 4.062092 3.170582 3.533466 4.604854 12 O 4.985628 4.352478 3.285844 3.009293 3.960743 13 C 4.214173 3.778558 2.485469 1.345080 2.438750 14 H 4.921390 4.225131 2.777676 2.146711 3.452411 15 H 4.871351 4.660571 3.485824 2.138321 2.696596 16 C 3.676725 2.443303 1.346420 2.487236 3.782222 17 H 4.046869 2.704192 2.139933 3.487515 4.665638 18 H 4.604041 3.454671 2.147932 2.782639 4.229489 19 O 6.006196 4.929690 4.034720 4.630257 5.848099 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130803 4.305098 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494672 0.000000 11 S 5.190798 5.806870 4.346537 5.209302 6.143603 12 O 4.814696 5.942518 4.939676 4.308057 5.694917 13 C 3.673200 5.301467 4.657187 2.632826 4.570608 14 H 4.603329 6.005628 4.930911 3.713701 5.561884 15 H 4.039073 5.930611 5.611362 2.428635 4.758630 16 C 4.222231 4.574674 2.639852 4.659176 5.308341 17 H 4.882130 4.767262 2.440616 5.614904 5.940479 18 H 4.928007 5.562744 3.717882 4.933676 6.010985 19 O 6.416454 6.813863 4.966472 6.487955 7.413546 11 12 13 14 15 11 S 0.000000 12 O 1.414630 0.000000 13 C 3.544773 2.694972 0.000000 14 H 3.255831 2.576278 1.080876 0.000000 15 H 4.297449 3.184657 1.081311 1.799295 0.000000 16 C 2.807225 3.292227 2.942650 2.707019 4.023638 17 H 3.220792 4.046397 4.023066 3.730491 5.103862 18 H 2.807550 3.127056 2.714605 2.103334 3.739688 19 O 1.413273 2.599509 4.519720 3.943615 5.318858 16 17 18 19 16 C 0.000000 17 H 1.080628 0.000000 18 H 1.080703 1.795478 0.000000 19 O 3.215921 3.290547 3.000687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821841 0.6309667 0.5593350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3995761698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.106781549885E-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=1.87D-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 -0.000099596 -0.000091658 -0.000258061 2 6 0.000001598 0.000045525 0.000004818 3 6 0.000334014 0.000135839 0.000344715 4 6 0.000536375 0.000098700 0.000401280 5 6 0.000516254 -0.000067795 0.000267027 6 6 0.000166495 -0.000134643 -0.000074618 7 1 -0.000038187 -0.000006572 -0.000044617 8 1 -0.000015495 0.000009589 -0.000005717 9 1 0.000063134 -0.000014082 0.000037259 10 1 0.000007733 -0.000020775 -0.000017376 11 16 -0.001659541 0.000120850 -0.001232705 12 8 -0.001305629 0.000188167 -0.000795925 13 6 0.000798933 0.000187857 0.000658158 14 1 0.000066488 0.000024152 0.000059130 15 1 0.000087310 0.000006334 0.000076644 16 6 0.000470022 0.000262657 0.000666627 17 1 0.000032625 0.000025728 0.000067026 18 1 0.000047920 0.000032387 0.000056226 19 8 -0.000010453 -0.000802261 -0.000209890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659541 RMS 0.000427637 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 = 0.005850782 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.84770 # 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 2.751301 -1.161632 -0.489458 2 6 0 1.624319 -1.553523 0.136582 3 6 0 0.695233 -0.589709 0.750036 4 6 0 1.036818 0.850953 0.627830 5 6 0 2.280908 1.192795 -0.080325 6 6 0 3.088941 0.251311 -0.605077 7 1 0 3.444458 -1.878114 -0.928914 8 1 0 1.361408 -2.607061 0.229027 9 1 0 2.514875 2.254988 -0.162514 10 1 0 4.008813 0.505924 -1.127978 11 16 0 -2.097407 -0.141583 -0.721448 12 8 0 -1.648210 1.198927 -0.746651 13 6 0 0.248532 1.828957 1.108292 14 1 0 -0.683362 1.655752 1.627746 15 1 0 0.471846 2.880611 0.993107 16 6 0 -0.415308 -1.025513 1.373664 17 1 0 -0.678352 -2.070249 1.457329 18 1 0 -1.098477 -0.385018 1.912936 19 8 0 -3.233640 -0.783580 -0.180168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467966 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832034 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876366 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958280 3.391818 8 H 2.130091 1.089776 2.187452 3.496035 3.921745 9 H 3.440361 3.922665 3.498020 2.186461 1.090757 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 S 4.960271 4.071982 3.188247 3.553737 4.621823 12 O 4.999408 4.366409 3.306209 3.036389 3.985223 13 C 4.214295 3.778648 2.485525 1.344891 2.438866 14 H 4.921089 4.224738 2.777229 2.146289 3.452353 15 H 4.871718 4.660834 3.485987 2.138255 2.696977 16 C 3.676569 2.443204 1.346157 2.487179 3.782136 17 H 4.046985 2.704381 2.139860 3.487592 4.665732 18 H 4.603848 3.454628 2.147471 2.781835 4.228809 19 O 6.004840 4.928784 4.042142 4.643422 5.858863 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088309 2.457999 4.305913 2.494634 0.000000 11 S 5.202511 5.811269 4.352630 5.227725 6.153897 12 O 4.833076 5.952870 4.949272 4.334485 5.712055 13 C 3.673217 5.301558 4.657237 2.633013 4.570671 14 H 4.603068 6.005299 4.930423 3.713871 5.561711 15 H 4.039381 5.930940 5.611566 2.429163 4.759020 16 C 4.222020 4.574558 2.639736 4.659131 5.308140 17 H 4.882177 4.767456 2.440802 5.615004 5.940538 18 H 4.927451 5.562706 3.718071 4.932893 6.010436 19 O 6.420793 6.808496 4.960543 6.502203 7.417162 11 12 13 14 15 11 S 0.000000 12 O 1.413994 0.000000 13 C 3.568530 2.726790 0.000000 14 H 3.278514 2.603341 1.080861 0.000000 15 H 4.321391 3.217058 1.081255 1.799320 0.000000 16 C 2.828477 3.311181 2.942636 2.706584 4.023639 17 H 3.237365 4.060254 4.023027 3.729900 5.103868 18 H 2.827914 3.143961 2.713590 2.101998 3.738493 19 O 1.412859 2.600928 4.539935 3.965201 5.341676 16 17 18 19 16 C 0.000000 17 H 1.080586 0.000000 18 H 1.080633 1.795574 0.000000 19 O 3.227371 3.296424 3.016432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719577 0.6275299 0.5572494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0370912970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.108825611441E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.28D-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 -0.000091425 -0.000085831 -0.000230045 2 6 -0.000005121 0.000044873 0.000001355 3 6 0.000307013 0.000129620 0.000312293 4 6 0.000501131 0.000093314 0.000368991 5 6 0.000483752 -0.000066401 0.000244266 6 6 0.000160558 -0.000128833 -0.000059875 7 1 -0.000035557 -0.000005889 -0.000039629 8 1 -0.000015461 0.000009664 -0.000005862 9 1 0.000059044 -0.000013908 0.000033886 10 1 0.000008037 -0.000019876 -0.000014677 11 16 -0.001532768 0.000100377 -0.001131336 12 8 -0.001238998 0.000180239 -0.000717818 13 6 0.000747711 0.000175720 0.000602906 14 1 0.000063377 0.000022951 0.000056199 15 1 0.000081154 0.000006016 0.000068761 16 6 0.000424948 0.000250967 0.000596772 17 1 0.000028335 0.000024614 0.000058884 18 1 0.000044851 0.000030303 0.000052447 19 8 0.000009420 -0.000747920 -0.000197518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532768 RMS 0.000395846 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 = 0.006098441 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.11705 # 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 2.749843 -1.163117 -0.493143 2 6 0 1.624221 -1.552897 0.136532 3 6 0 0.700003 -0.587566 0.755149 4 6 0 1.044897 0.852583 0.633834 5 6 0 2.288691 1.191907 -0.076316 6 6 0 3.091795 0.249085 -0.606106 7 1 0 3.438891 -1.880646 -0.937269 8 1 0 1.358399 -2.605823 0.227729 9 1 0 2.526302 2.253471 -0.155971 10 1 0 4.011014 0.501933 -1.131039 11 16 0 -2.106467 -0.140796 -0.728446 12 8 0 -1.663480 1.201131 -0.755315 13 6 0 0.260798 1.831808 1.118180 14 1 0 -0.671292 1.659963 1.637710 15 1 0 0.487621 2.883009 1.006257 16 6 0 -0.408423 -1.021392 1.383391 17 1 0 -0.673244 -2.065544 1.468247 18 1 0 -1.090282 -0.378898 1.921824 19 8 0 -3.233993 -0.793110 -0.182322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439759 2.876399 2.468087 1.347059 7 H 1.089442 2.133892 3.469559 3.958549 3.391870 8 H 2.130063 1.089785 2.187468 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963270 3.469233 2.134221 11 S 4.968324 4.081696 3.205765 3.574031 4.638834 12 O 5.013564 4.380530 3.326709 3.063744 4.010085 13 C 4.214413 3.778728 2.485572 1.344725 2.438984 14 H 4.920821 4.224380 2.776824 2.145911 3.452312 15 H 4.872062 4.661067 3.486123 2.138197 2.697340 16 C 3.676426 2.443112 1.345921 2.487119 3.782045 17 H 4.047092 2.704555 2.139799 3.487653 4.665804 18 H 4.603654 3.454572 2.147044 2.781089 4.228174 19 O 6.003316 4.927594 4.049374 4.656535 5.869546 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130721 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 S 5.214298 5.815641 4.358431 5.246216 6.164313 12 O 4.851938 5.963610 4.958934 4.361296 5.729741 13 C 3.673244 5.301647 4.657274 2.633204 4.570741 14 H 4.602838 6.005001 4.929972 3.714047 5.561564 15 H 4.039678 5.931248 5.611741 2.429673 4.759397 16 C 4.221817 4.574452 2.639629 4.659074 5.307947 17 H 4.882210 4.767636 2.440976 5.615076 5.940581 18 H 4.926923 5.562650 3.718225 4.932168 6.009914 19 O 6.425058 6.802945 4.954204 6.516391 7.420737 11 12 13 14 15 11 S 0.000000 12 O 1.413410 0.000000 13 C 3.592372 2.758728 0.000000 14 H 3.301689 2.630881 1.080849 0.000000 15 H 4.345329 3.249474 1.081202 1.799348 0.000000 16 C 2.849325 3.329991 2.942609 2.706186 4.023614 17 H 3.253343 4.073814 4.022977 3.729360 5.103844 18 H 2.848377 3.161032 2.712653 2.100769 3.737390 19 O 1.412473 2.602274 4.560161 3.987170 5.364418 16 17 18 19 16 C 0.000000 17 H 1.080549 0.000000 18 H 1.080574 1.795669 0.000000 19 O 3.238428 3.301651 3.032243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619639 0.6241202 0.5551501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6782764891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.110720083888E-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=1.89D-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=2.33D-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 -0.000083528 -0.000080371 -0.000204523 2 6 -0.000010508 0.000043890 -0.000001082 3 6 0.000282265 0.000123178 0.000283365 4 6 0.000467780 0.000088097 0.000339519 5 6 0.000452146 -0.000064710 0.000222516 6 6 0.000154116 -0.000123150 -0.000047704 7 1 -0.000032994 -0.000005298 -0.000035117 8 1 -0.000015272 0.000009697 -0.000005890 9 1 0.000055053 -0.000013610 0.000030636 10 1 0.000008166 -0.000018987 -0.000012413 11 16 -0.001418554 0.000084401 -0.001041694 12 8 -0.001175462 0.000172063 -0.000648906 13 6 0.000700617 0.000163750 0.000554466 14 1 0.000060439 0.000021696 0.000053322 15 1 0.000075594 0.000005588 0.000062052 16 6 0.000385575 0.000238856 0.000536482 17 1 0.000024733 0.000023505 0.000051996 18 1 0.000042075 0.000028270 0.000048919 19 8 0.000027757 -0.000696863 -0.000185944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418554 RMS 0.000367137 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 = 0.006379896 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.38639 # 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 2.748410 -1.164621 -0.496670 2 6 0 1.624031 -1.552240 0.136445 3 6 0 0.704733 -0.585369 0.760155 4 6 0 1.053034 0.854215 0.639777 5 6 0 2.296514 1.190976 -0.072381 6 6 0 3.094741 0.246795 -0.607013 7 1 0 3.433370 -1.883218 -0.945316 8 1 0 1.355211 -2.604525 0.226338 9 1 0 2.537774 2.251884 -0.149605 10 1 0 4.013366 0.497838 -1.133878 11 16 0 -2.115484 -0.140052 -0.735414 12 8 0 -1.679065 1.203430 -0.763765 13 6 0 0.273163 1.834691 1.127998 14 1 0 -0.658925 1.664278 1.647983 15 1 0 0.503446 2.885406 1.019094 16 6 0 -0.401693 -1.017177 1.392842 17 1 0 -0.668428 -2.060729 1.478667 18 1 0 -1.082021 -0.372745 1.930794 19 8 0 -3.234148 -0.802718 -0.184477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870803 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526318 1.472012 0.000000 6 C 1.457468 2.439722 2.876418 2.468200 1.347025 7 H 1.089420 2.133883 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187481 3.496445 3.921876 9 H 3.440541 3.922768 3.498243 2.186562 1.090732 10 H 2.184014 3.394917 3.963300 3.469354 2.134197 11 S 4.976364 4.091258 3.223144 3.594332 4.655854 12 O 5.028075 4.394831 3.347331 3.091318 4.035269 13 C 4.214530 3.778799 2.485609 1.344578 2.439104 14 H 4.920583 4.224053 2.776457 2.145573 3.452287 15 H 4.872384 4.661275 3.486237 2.138146 2.697686 16 C 3.676295 2.443028 1.345708 2.487056 3.781949 17 H 4.047190 2.704717 2.139748 3.487702 4.665856 18 H 4.603461 3.454507 2.146648 2.780399 4.227580 19 O 6.001619 4.926122 4.056397 4.669556 5.880102 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130685 4.305150 5.012434 0.000000 10 H 1.088339 2.457922 4.305884 2.494563 0.000000 11 S 5.226144 5.820006 4.363980 5.264725 6.174826 12 O 4.871237 5.974726 4.968668 4.388414 5.747923 13 C 3.673279 5.301734 4.657302 2.633397 4.570818 14 H 4.602638 6.004732 4.929554 3.714227 5.561442 15 H 4.039964 5.931538 5.611891 2.430164 4.759759 16 C 4.221622 4.574354 2.639530 4.659009 5.307761 17 H 4.882230 4.767804 2.441139 5.615125 5.940610 18 H 4.926422 5.562580 3.718348 4.931496 6.009418 19 O 6.429218 6.797216 4.947473 6.530458 7.424235 11 12 13 14 15 11 S 0.000000 12 O 1.412872 0.000000 13 C 3.616290 2.790780 0.000000 14 H 3.325320 2.658871 1.080839 0.000000 15 H 4.369267 3.281918 1.081153 1.799378 0.000000 16 C 2.869827 3.348691 2.942571 2.705820 4.023570 17 H 3.268811 4.087128 4.022917 3.728865 5.103798 18 H 2.868948 3.178276 2.711786 2.099632 3.736369 19 O 1.412115 2.603553 4.580366 4.009458 5.387064 16 17 18 19 16 C 0.000000 17 H 1.080516 0.000000 18 H 1.080524 1.795764 0.000000 19 O 3.249113 3.306290 3.048098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521861 0.6207395 0.5530406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3232210685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000485 0.000130 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) = -0.112478920745E-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 -0.000076192 -0.000075275 -0.000181620 2 6 -0.000014501 0.000042607 -0.000002367 3 6 0.000259824 0.000116535 0.000257956 4 6 0.000436372 0.000082973 0.000312801 5 6 0.000421717 -0.000062846 0.000202099 6 6 0.000147048 -0.000117526 -0.000038005 7 1 -0.000030566 -0.000004771 -0.000031089 8 1 -0.000014925 0.000009677 -0.000005772 9 1 0.000051208 -0.000013227 0.000027577 10 1 0.000008112 -0.000018102 -0.000010562 11 16 -0.001315571 0.000072335 -0.000962552 12 8 -0.001114643 0.000163800 -0.000587581 13 6 0.000656790 0.000151959 0.000511341 14 1 0.000057614 0.000020398 0.000050452 15 1 0.000070487 0.000005097 0.000056235 16 6 0.000351227 0.000226454 0.000484548 17 1 0.000021726 0.000022404 0.000046185 18 1 0.000039563 0.000026287 0.000045647 19 8 0.000044711 -0.000648779 -0.000175293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315571 RMS 0.000341128 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 = 0.006705861 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.65574 # 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 2.747004 -1.166141 -0.500042 2 6 0 1.623765 -1.551557 0.136336 3 6 0 0.709426 -0.583130 0.765067 4 6 0 1.061213 0.855841 0.645658 5 6 0 2.304354 1.190003 -0.068533 6 6 0 3.097758 0.244447 -0.607818 7 1 0 3.427904 -1.885823 -0.953057 8 1 0 1.351873 -2.603176 0.224888 9 1 0 2.549249 2.250231 -0.143442 10 1 0 4.015837 0.493651 -1.136532 11 16 0 -2.124463 -0.139334 -0.742371 12 8 0 -1.694940 1.205819 -0.772004 13 6 0 0.285611 1.837589 1.137753 14 1 0 -0.646296 1.668667 1.658534 15 1 0 0.519308 2.887790 1.031652 16 6 0 -0.395093 -1.012890 1.402057 17 1 0 -0.663864 -2.055826 1.488657 18 1 0 -1.073695 -0.366576 1.939847 19 8 0 -3.234092 -0.812390 -0.186633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468224 1.472810 0.000000 4 C 2.871051 2.524171 1.486153 0.000000 5 C 2.435888 2.832194 2.526398 1.472118 0.000000 6 C 1.457533 2.439682 2.876426 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959020 3.391969 8 H 2.130020 1.089803 2.187491 3.496617 3.921928 9 H 3.440620 3.922804 3.498325 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469465 2.134175 11 S 4.984401 4.100697 3.240409 3.614627 4.672859 12 O 5.042918 4.409309 3.368071 3.119075 4.060722 13 C 4.214644 3.778863 2.485638 1.344450 2.439225 14 H 4.920373 4.223755 2.776122 2.145271 3.452276 15 H 4.872687 4.661461 3.486331 2.138100 2.698014 16 C 3.676173 2.442949 1.345516 2.486991 3.781850 17 H 4.047281 2.704867 2.139705 3.487741 4.665893 18 H 4.603271 3.454435 2.146281 2.779759 4.227025 19 O 5.999740 4.924373 4.063203 4.682451 5.890492 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305166 5.012478 0.000000 10 H 1.088352 2.457891 4.305869 2.494530 0.000000 11 S 5.238033 5.824379 4.369327 5.283212 6.185412 12 O 4.890925 5.986197 4.978485 4.415770 5.766544 13 C 3.673321 5.301819 4.657321 2.633589 4.570900 14 H 4.602465 6.004491 4.929165 3.714410 5.561343 15 H 4.040239 5.931811 5.612018 2.430636 4.760109 16 C 4.221434 4.574263 2.639438 4.658935 5.307580 17 H 4.882239 4.767959 2.441291 5.615155 5.940627 18 H 4.925948 5.562499 3.718447 4.930872 6.008946 19 O 6.433243 6.791307 4.940378 6.544352 7.427618 11 12 13 14 15 11 S 0.000000 12 O 1.412376 0.000000 13 C 3.640268 2.822921 0.000000 14 H 3.349357 2.687265 1.080832 0.000000 15 H 4.393196 3.314377 1.081108 1.799409 0.000000 16 C 2.890051 3.367315 2.942524 2.705482 4.023510 17 H 3.283866 4.100248 4.022849 3.728406 5.103733 18 H 2.889644 3.195701 2.710980 2.098576 3.735421 19 O 1.411780 2.604768 4.600510 4.031994 5.409580 16 17 18 19 16 C 0.000000 17 H 1.080487 0.000000 18 H 1.080481 1.795856 0.000000 19 O 3.259456 3.310408 3.063981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426055 0.6173893 0.5509246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9719855399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000487 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) = -0.114114182375E-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=6.12D-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 -0.000069566 -0.000070525 -0.000161294 2 6 -0.000017156 0.000041057 -0.000002518 3 6 0.000239655 0.000109719 0.000235908 4 6 0.000406860 0.000077865 0.000288636 5 6 0.000392610 -0.000060904 0.000183161 6 6 0.000139362 -0.000111915 -0.000030554 7 1 -0.000028316 -0.000004291 -0.000027527 8 1 -0.000014427 0.000009594 -0.000005498 9 1 0.000047536 -0.000012788 0.000024748 10 1 0.000007880 -0.000017215 -0.000009082 11 16 -0.001222607 0.000063558 -0.000892701 12 8 -0.001056227 0.000155636 -0.000532434 13 6 0.000615541 0.000140403 0.000472325 14 1 0.000054849 0.000019079 0.000047550 15 1 0.000065734 0.000004575 0.000051105 16 6 0.000321321 0.000213846 0.000439916 17 1 0.000019230 0.000021299 0.000041291 18 1 0.000037286 0.000024361 0.000042637 19 8 0.000060433 -0.000603355 -0.000165669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222607 RMS 0.000317468 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 = 0.007086132 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.92509 # 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 2.745625 -1.167676 -0.503263 2 6 0 1.623437 -1.550855 0.136227 3 6 0 0.714086 -0.580863 0.769906 4 6 0 1.069420 0.857453 0.651481 5 6 0 2.312187 1.188990 -0.064782 6 6 0 3.100823 0.242048 -0.608543 7 1 0 3.422496 -1.888455 -0.960503 8 1 0 1.348420 -2.601784 0.223417 9 1 0 2.560695 2.248517 -0.137496 10 1 0 4.018391 0.489386 -1.139046 11 16 0 -2.133411 -0.138627 -0.749335 12 8 0 -1.711077 1.208297 -0.780030 13 6 0 0.298120 1.840488 1.147444 14 1 0 -0.633444 1.673104 1.669319 15 1 0 0.535184 2.890149 1.043946 16 6 0 -0.388601 -1.008552 1.411082 17 1 0 -0.659508 -2.050858 1.498290 18 1 0 -1.065302 -0.360408 1.948991 19 8 0 -3.233812 -0.822109 -0.188790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526463 1.472216 0.000000 6 C 1.457590 2.439642 2.876425 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959226 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921973 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394806 3.963327 3.469566 2.134155 11 S 4.992443 4.110050 3.257592 3.634912 4.689832 12 O 5.058067 4.423961 3.388925 3.146979 4.086393 13 C 4.214755 3.778919 2.485659 1.344336 2.439346 14 H 4.920189 4.223481 2.775815 2.145000 3.452277 15 H 4.872972 4.661627 3.486407 2.138058 2.698326 16 C 3.676059 2.442876 1.345341 2.486925 3.781749 17 H 4.047365 2.705006 2.139670 3.487771 4.665917 18 H 4.603086 3.454359 2.145941 2.779164 4.226506 19 O 5.997665 4.922355 4.069791 4.695188 5.900678 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 S 5.249947 5.828773 4.374532 5.301645 6.196042 12 O 4.910950 5.998001 4.988401 4.443304 5.785545 13 C 3.673370 5.301903 4.657331 2.633781 4.570987 14 H 4.602318 6.004275 4.928802 3.714594 5.561265 15 H 4.040503 5.932069 5.612126 2.431089 4.760446 16 C 4.221252 4.574178 2.639352 4.658857 5.307405 17 H 4.882239 4.768102 2.441433 5.615170 5.940633 18 H 4.925499 5.562411 3.718525 4.930292 6.008499 19 O 6.437098 6.785210 4.932951 6.558025 7.430845 11 12 13 14 15 11 S 0.000000 12 O 1.411918 0.000000 13 C 3.664288 2.855117 0.000000 14 H 3.373746 2.715999 1.080825 0.000000 15 H 4.417097 3.346821 1.081065 1.799439 0.000000 16 C 2.910074 3.385903 2.942468 2.705165 4.023437 17 H 3.298611 4.113226 4.022774 3.727978 5.103653 18 H 2.910499 3.213318 2.710228 2.097591 3.734539 19 O 1.411468 2.605923 4.620551 4.054698 5.431928 16 17 18 19 16 C 0.000000 17 H 1.080461 0.000000 18 H 1.080446 1.795946 0.000000 19 O 3.269492 3.314077 3.079888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332020 0.6140706 0.5488054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6245975029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000488 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) = -0.115636272467E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-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 -0.000063691 -0.000066093 -0.000143391 2 6 -0.000018590 0.000039260 -0.000001644 3 6 0.000221618 0.000102745 0.000216928 4 6 0.000379154 0.000072742 0.000266746 5 6 0.000364904 -0.000058951 0.000165716 6 6 0.000131136 -0.000106317 -0.000025036 7 1 -0.000026261 -0.000003840 -0.000024395 8 1 -0.000013800 0.000009442 -0.000005083 9 1 0.000044049 -0.000012322 0.000022161 10 1 0.000007496 -0.000016326 -0.000007924 11 16 -0.001138527 0.000057593 -0.000831013 12 8 -0.000999999 0.000147675 -0.000482277 13 6 0.000576336 0.000129155 0.000436448 14 1 0.000052112 0.000017757 0.000044610 15 1 0.000061251 0.000004048 0.000046495 16 6 0.000295384 0.000201099 0.000401698 17 1 0.000017184 0.000020186 0.000037192 18 1 0.000035228 0.000022491 0.000039899 19 8 0.000075017 -0.000560345 -0.000157130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138527 RMS 0.000295854 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 = 0.007540268 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.19444 # 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 2.744270 -1.169225 -0.506342 2 6 0 1.623066 -1.550142 0.136140 3 6 0 0.718724 -0.578583 0.774696 4 6 0 1.077643 0.859042 0.657249 5 6 0 2.319996 1.187938 -0.061133 6 6 0 3.103916 0.239603 -0.609212 7 1 0 3.417145 -1.891107 -0.967676 8 1 0 1.344887 -2.600360 0.221966 9 1 0 2.572082 2.246747 -0.131773 10 1 0 4.020993 0.485055 -1.141462 11 16 0 -2.142334 -0.137912 -0.756328 12 8 0 -1.727452 1.210863 -0.787836 13 6 0 0.310665 1.843371 1.157059 14 1 0 -0.620415 1.677562 1.680287 15 1 0 0.551045 2.892472 1.055977 16 6 0 -0.382186 -1.004187 1.419966 17 1 0 -0.655312 -2.045850 1.507645 18 1 0 -1.056834 -0.354261 1.958244 19 8 0 -3.233297 -0.831863 -0.190952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871491 2.524521 1.486399 0.000000 5 C 2.436070 2.832262 2.526515 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 1.089358 2.133867 3.469879 3.959415 3.392060 8 H 2.129989 1.089820 2.187504 3.496906 3.922012 9 H 3.440759 3.922853 3.498445 2.186694 1.090695 10 H 2.184042 3.394753 3.963328 3.469659 2.134138 11 S 5.000500 4.119360 3.274733 3.655184 4.706757 12 O 5.073496 4.438789 3.409897 3.174997 4.112232 13 C 4.214864 3.778968 2.485674 1.344236 2.439466 14 H 4.920026 4.223230 2.775532 2.144758 3.452288 15 H 4.873240 4.661775 3.486468 2.138020 2.698622 16 C 3.675953 2.442808 1.345182 2.486858 3.781647 17 H 4.047441 2.705135 2.139640 3.487794 4.665930 18 H 4.602907 3.454281 2.145626 2.778612 4.226019 19 O 5.995381 4.920078 4.076161 4.707739 5.910626 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305195 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 S 5.261872 5.833195 4.379659 5.319999 6.206692 12 O 4.931264 6.010111 4.998438 4.470958 5.804866 13 C 3.673423 5.301985 4.657334 2.633972 4.571078 14 H 4.602192 6.004082 4.928461 3.714778 5.561206 15 H 4.040758 5.932312 5.612216 2.431523 4.760771 16 C 4.221076 4.574099 2.639271 4.658773 5.307235 17 H 4.882230 4.768235 2.441567 5.615172 5.940629 18 H 4.925073 5.562319 3.718587 4.929751 6.008074 19 O 6.440749 6.778914 4.925226 6.571436 7.433873 11 12 13 14 15 11 S 0.000000 12 O 1.411494 0.000000 13 C 3.688325 2.887318 0.000000 14 H 3.398423 2.744991 1.080820 0.000000 15 H 4.440942 3.379202 1.081024 1.799469 0.000000 16 C 2.929984 3.404493 2.942405 2.704865 4.023352 17 H 3.313161 4.126124 4.022693 3.727576 5.103560 18 H 2.931556 3.231145 2.709527 2.096670 3.733716 19 O 1.411176 2.607022 4.640439 4.077487 5.454057 16 17 18 19 16 C 0.000000 17 H 1.080438 0.000000 18 H 1.080415 1.796033 0.000000 19 O 3.279265 3.317379 3.095826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239546 0.6107841 0.5466858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2810507152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.117054206162E-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=5.87D-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 -0.000058533 -0.000061973 -0.000127677 2 6 -0.000018978 0.000037247 0.000000064 3 6 0.000205543 0.000095630 0.000200712 4 6 0.000353129 0.000067570 0.000246791 5 6 0.000338628 -0.000057041 0.000149730 6 6 0.000122510 -0.000100728 -0.000021118 7 1 -0.000024402 -0.000003406 -0.000021649 8 1 -0.000013068 0.000009222 -0.000004557 9 1 0.000040751 -0.000011841 0.000019812 10 1 0.000006987 -0.000015438 -0.000007030 11 16 -0.001062420 0.000053935 -0.000776418 12 8 -0.000945800 0.000140060 -0.000436154 13 6 0.000538791 0.000118294 0.000402978 14 1 0.000049370 0.000016448 0.000041631 15 1 0.000056984 0.000003544 0.000042283 16 6 0.000273007 0.000188272 0.000369126 17 1 0.000015533 0.000019062 0.000033782 18 1 0.000033374 0.000020676 0.000037426 19 8 0.000088593 -0.000519534 -0.000149733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062420 RMS 0.000276035 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 = 0.008073125 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.46379 # 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 2.742935 -1.170788 -0.509291 2 6 0 1.622668 -1.549425 0.136097 3 6 0 0.723351 -0.576303 0.779465 4 6 0 1.085871 0.860600 0.662965 5 6 0 2.327762 1.186846 -0.057589 6 6 0 3.107014 0.237118 -0.609846 7 1 0 3.411845 -1.893774 -0.974600 8 1 0 1.341311 -2.598914 0.220575 9 1 0 2.583386 2.244924 -0.126274 10 1 0 4.023609 0.480670 -1.143821 11 16 0 -2.151243 -0.137171 -0.763374 12 8 0 -1.744040 1.213518 -0.795408 13 6 0 0.323216 1.846226 1.166580 14 1 0 -0.607260 1.682017 1.691376 15 1 0 0.566851 2.894749 1.067729 16 6 0 -0.375816 -0.999816 1.428763 17 1 0 -0.651222 -2.040827 1.516805 18 1 0 -1.048275 -0.348156 1.967634 19 8 0 -3.232532 -0.841639 -0.193126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468562 1.346924 7 H 1.089339 2.133864 3.469938 3.959589 3.392103 8 H 2.129977 1.089828 2.187507 3.497027 3.922046 9 H 3.440820 3.922869 3.498487 2.186733 1.090683 10 H 2.184048 3.394701 3.963322 3.469745 2.134123 11 S 5.008583 4.128669 3.291881 3.675445 4.723626 12 O 5.089177 4.453794 3.430991 3.203092 4.138196 13 C 4.214968 3.779010 2.485681 1.344146 2.439586 14 H 4.919882 4.222995 2.775269 2.144539 3.452307 15 H 4.873492 4.661906 3.486515 2.137984 2.698903 16 C 3.675854 2.442743 1.345036 2.486790 3.781544 17 H 4.047510 2.705255 2.139615 3.487809 4.665934 18 H 4.602734 3.454202 2.145334 2.778099 4.225563 19 O 5.992871 4.917552 4.082321 4.720075 5.920303 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 S 5.273796 5.837655 4.384776 5.338257 6.217336 12 O 4.951820 6.022501 5.008618 4.498683 5.824452 13 C 3.673479 5.302063 4.657329 2.634160 4.571171 14 H 4.602085 6.003907 4.928139 3.714961 5.561162 15 H 4.041001 5.932541 5.612289 2.431939 4.761083 16 C 4.220905 4.574023 2.639196 4.658686 5.307069 17 H 4.882214 4.768357 2.441691 5.615163 5.940617 18 H 4.924670 5.562224 3.718635 4.929247 6.007672 19 O 6.444161 6.772402 4.917235 6.584545 7.436660 11 12 13 14 15 11 S 0.000000 12 O 1.411100 0.000000 13 C 3.712349 2.919463 0.000000 14 H 3.423321 2.774140 1.080814 0.000000 15 H 4.464696 3.411456 1.080986 1.799497 0.000000 16 C 2.949875 3.423131 2.942336 2.704582 4.023258 17 H 3.327640 4.139003 4.022607 3.727195 5.103458 18 H 2.952873 3.249203 2.708872 2.095810 3.732947 19 O 1.410901 2.608068 4.660124 4.100273 5.475916 16 17 18 19 16 C 0.000000 17 H 1.080418 0.000000 18 H 1.080390 1.796116 0.000000 19 O 3.288825 3.320403 3.111814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148420 0.6075301 0.5445685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9413106535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.118375887967E-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 -0.000054011 -0.000058149 -0.000113892 2 6 -0.000018504 0.000035045 0.000002385 3 6 0.000191233 0.000088389 0.000186910 4 6 0.000328665 0.000062358 0.000228463 5 6 0.000313770 -0.000055203 0.000135108 6 6 0.000113660 -0.000095189 -0.000018445 7 1 -0.000022731 -0.000002987 -0.000019244 8 1 -0.000012260 0.000008936 -0.000003948 9 1 0.000037645 -0.000011360 0.000017689 10 1 0.000006388 -0.000014554 -0.000006343 11 16 -0.000993456 0.000052179 -0.000727962 12 8 -0.000893582 0.000132888 -0.000393335 13 6 0.000502636 0.000107898 0.000371380 14 1 0.000046613 0.000015167 0.000038628 15 1 0.000052897 0.000003079 0.000038385 16 6 0.000253847 0.000175435 0.000341511 17 1 0.000014230 0.000017923 0.000030973 18 1 0.000031724 0.000018916 0.000035230 19 8 0.000101236 -0.000480770 -0.000143492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993456 RMS 0.000257804 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 = 0.008696950 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.73314 # 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 2.741617 -1.172363 -0.512121 2 6 0 1.622262 -1.548714 0.136118 3 6 0 0.727982 -0.574039 0.784239 4 6 0 1.094092 0.862117 0.668630 5 6 0 2.335472 1.185715 -0.054151 6 6 0 3.110098 0.234597 -0.610466 7 1 0 3.406589 -1.896450 -0.981301 8 1 0 1.337726 -2.597459 0.219282 9 1 0 2.594585 2.243048 -0.120997 10 1 0 4.026209 0.476244 -1.146161 11 16 0 -2.160148 -0.136384 -0.770496 12 8 0 -1.760819 1.216268 -0.802724 13 6 0 0.335740 1.849039 1.175980 14 1 0 -0.594031 1.686448 1.702516 15 1 0 0.582560 2.896970 1.079176 16 6 0 -0.369454 -0.995465 1.437534 17 1 0 -0.647179 -2.035817 1.525857 18 1 0 -1.039602 -0.342118 1.977197 19 8 0 -3.231504 -0.851426 -0.195322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473020 0.000000 4 C 2.871867 2.524805 1.486588 0.000000 5 C 2.436231 2.832308 2.526589 1.472464 0.000000 6 C 1.457734 2.439517 2.876382 2.468633 1.346907 7 H 1.089321 2.133862 3.469991 3.959748 3.392144 8 H 2.129967 1.089837 2.187509 3.497133 3.922075 9 H 3.440877 3.922880 3.498520 2.186770 1.090671 10 H 2.184053 3.394651 3.963311 3.469823 2.134110 11 S 5.016703 4.138025 3.309084 3.695695 4.740432 12 O 5.105089 4.468980 3.452213 3.231225 4.164239 13 C 4.215068 3.779044 2.485683 1.344067 2.439703 14 H 4.919752 4.222775 2.775022 2.144341 3.452332 15 H 4.873728 4.662021 3.486550 2.137952 2.699171 16 C 3.675760 2.442683 1.344902 2.486723 3.781441 17 H 4.047573 2.705366 2.139594 3.487820 4.665930 18 H 4.602567 3.454123 2.145062 2.777621 4.225135 19 O 5.990120 4.914784 4.088278 4.732169 5.929679 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012584 0.000000 10 H 1.088402 2.457801 4.305813 2.494415 0.000000 11 S 5.285711 5.842160 4.389952 5.356402 6.227957 12 O 4.972572 6.035147 5.018963 4.526431 5.844251 13 C 3.673538 5.302137 4.657316 2.634346 4.571265 14 H 4.601992 6.003748 4.927832 3.715142 5.561130 15 H 4.041233 5.932754 5.612347 2.432339 4.761381 16 C 4.220740 4.573952 2.639126 4.658597 5.306907 17 H 4.882191 4.768469 2.441808 5.615145 5.940596 18 H 4.924288 5.562128 3.718671 4.928775 6.007288 19 O 6.447303 6.765657 4.909011 6.597319 7.439166 11 12 13 14 15 11 S 0.000000 12 O 1.410734 0.000000 13 C 3.736326 2.951479 0.000000 14 H 3.448366 2.803336 1.080810 0.000000 15 H 4.488315 3.443506 1.080949 1.799523 0.000000 16 C 2.969850 3.441863 2.942263 2.704313 4.023158 17 H 3.342179 4.151932 4.022517 3.726833 5.103349 18 H 2.974520 3.267519 2.708261 2.095008 3.732230 19 O 1.410643 2.609063 4.679552 4.122967 5.497445 16 17 18 19 16 C 0.000000 17 H 1.080400 0.000000 18 H 1.080369 1.796196 0.000000 19 O 3.298227 3.323247 3.127886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058439 0.6043086 0.5424558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053205889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000487 0.000124 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) = -0.119608378266E-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 -0.000050040 -0.000054618 -0.000101805 2 6 -0.000017347 0.000032680 0.000005135 3 6 0.000178485 0.000081062 0.000175179 4 6 0.000305661 0.000057105 0.000211510 5 6 0.000290320 -0.000053458 0.000121758 6 6 0.000104770 -0.000089736 -0.000016712 7 1 -0.000021228 -0.000002581 -0.000017129 8 1 -0.000011403 0.000008595 -0.000003286 9 1 0.000034721 -0.000010885 0.000015777 10 1 0.000005733 -0.000013682 -0.000005815 11 16 -0.000930977 0.000051993 -0.000684775 12 8 -0.000843358 0.000126217 -0.000353309 13 6 0.000467703 0.000098034 0.000341273 14 1 0.000043833 0.000013932 0.000035621 15 1 0.000048969 0.000002663 0.000034743 16 6 0.000237620 0.000162651 0.000318270 17 1 0.000013238 0.000016768 0.000028688 18 1 0.000030264 0.000017215 0.000033293 19 8 0.000113036 -0.000443956 -0.000138414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930977 RMS 0.000241009 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 = 0.009420164 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.00249 # 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 2.740311 -1.173952 -0.514841 2 6 0 1.621864 -1.548019 0.136222 3 6 0 0.732631 -0.571806 0.789046 4 6 0 1.102292 0.863584 0.674242 5 6 0 2.343110 1.184542 -0.050820 6 6 0 3.113152 0.232046 -0.611089 7 1 0 3.401371 -1.899132 -0.987804 8 1 0 1.334164 -2.596009 0.218120 9 1 0 2.605660 2.241123 -0.115939 10 1 0 4.028764 0.471786 -1.148510 11 16 0 -2.169062 -0.135529 -0.777719 12 8 0 -1.777766 1.219117 -0.809761 13 6 0 0.348198 1.851797 1.185226 14 1 0 -0.580788 1.690833 1.713633 15 1 0 0.598122 2.899126 1.090280 16 6 0 -0.363058 -0.991159 1.446342 17 1 0 -0.643122 -2.030847 1.534892 18 1 0 -1.030786 -0.336170 1.986978 19 8 0 -3.230200 -0.861216 -0.197553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872034 2.524925 1.486665 0.000000 5 C 2.436305 2.832326 2.526614 1.472534 0.000000 6 C 1.457774 2.439476 2.876358 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959894 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440930 3.922886 3.498544 2.186805 1.090659 10 H 2.184057 3.394601 3.963295 3.469895 2.134098 11 S 5.024875 4.147473 3.326396 3.715935 4.757169 12 O 5.121209 4.484351 3.473569 3.259356 4.190322 13 C 4.215162 3.779071 2.485679 1.343997 2.439817 14 H 4.919633 4.222566 2.774791 2.144163 3.452362 15 H 4.873947 4.662121 3.486575 2.137922 2.699424 16 C 3.675671 2.442626 1.344778 2.486657 3.781338 17 H 4.047629 2.705469 2.139575 3.487825 4.665918 18 H 4.602407 3.454045 2.144809 2.777176 4.224732 19 O 5.987109 4.911784 4.094040 4.743991 5.938723 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 S 5.297608 5.846721 4.395253 5.374421 6.238538 12 O 4.993481 6.048027 5.029497 4.554153 5.864217 13 C 3.673596 5.302206 4.657295 2.634528 4.571358 14 H 4.601910 6.003599 4.927536 3.715320 5.561107 15 H 4.041454 5.932952 5.612391 2.432723 4.761666 16 C 4.220579 4.573883 2.639059 4.658504 5.306748 17 H 4.882162 4.768571 2.441917 5.615119 5.940568 18 H 4.923925 5.562032 3.718699 4.928330 6.006923 19 O 6.450143 6.758661 4.900583 6.609723 7.441355 11 12 13 14 15 11 S 0.000000 12 O 1.410393 0.000000 13 C 3.760215 2.983283 0.000000 14 H 3.473478 2.832453 1.080805 0.000000 15 H 4.511747 3.475260 1.080914 1.799547 0.000000 16 C 2.990016 3.460739 2.942188 2.704059 4.023055 17 H 3.356917 4.164983 4.022426 3.726491 5.103235 18 H 2.996577 3.286129 2.707693 2.094267 3.731561 19 O 1.410400 2.610010 4.698665 4.145476 5.518581 16 17 18 19 16 C 0.000000 17 H 1.080383 0.000000 18 H 1.080351 1.796273 0.000000 19 O 3.307533 3.326015 3.144085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969406 0.6011198 0.5403497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730131490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000487 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) = -0.120758132788E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.64D-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 -0.000046522 -0.000051371 -0.000091174 2 6 -0.000015677 0.000030191 0.000008129 3 6 0.000167121 0.000073678 0.000165227 4 6 0.000284027 0.000051829 0.000195689 5 6 0.000268254 -0.000051815 0.000109576 6 6 0.000096023 -0.000084429 -0.000015632 7 1 -0.000019879 -0.000002187 -0.000015271 8 1 -0.000010524 0.000008206 -0.000002609 9 1 0.000031980 -0.000010421 0.000014056 10 1 0.000005052 -0.000012828 -0.000005401 11 16 -0.000874427 0.000053060 -0.000646095 12 8 -0.000795217 0.000120095 -0.000315745 13 6 0.000433915 0.000088761 0.000312452 14 1 0.000041041 0.000012753 0.000032643 15 1 0.000045184 0.000002311 0.000031307 16 6 0.000224052 0.000150005 0.000298860 17 1 0.000012519 0.000015597 0.000026861 18 1 0.000028998 0.000015572 0.000031609 19 8 0.000124080 -0.000409008 -0.000134481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874427 RMS 0.000225534 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 = 0.010255286 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.27184 # 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 2.739017 -1.175556 -0.517461 2 6 0 1.621490 -1.547349 0.136426 3 6 0 0.737313 -0.569622 0.793914 4 6 0 1.110459 0.864991 0.679798 5 6 0 2.350662 1.183327 -0.047598 6 6 0 3.116159 0.229466 -0.611727 7 1 0 3.396186 -1.901814 -0.994134 8 1 0 1.330657 -2.594576 0.217116 9 1 0 2.616592 2.239149 -0.111095 10 1 0 4.031253 0.467308 -1.150893 11 16 0 -2.177996 -0.134586 -0.785064 12 8 0 -1.794861 1.222075 -0.816489 13 6 0 0.360551 1.854490 1.194276 14 1 0 -0.567591 1.695155 1.724647 15 1 0 0.613481 2.901212 1.100993 16 6 0 -0.356586 -0.986924 1.455250 17 1 0 -0.638982 -2.025948 1.544007 18 1 0 -1.021793 -0.330340 1.997028 19 8 0 -3.228605 -0.870998 -0.199833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473095 0.000000 4 C 2.872188 2.525033 1.486733 0.000000 5 C 2.436375 2.832340 2.526632 1.472598 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 1.089284 2.133860 3.470081 3.960027 3.392219 8 H 2.129953 1.089853 2.187508 3.497308 3.922121 9 H 3.440978 3.922890 3.498561 2.186838 1.090647 10 H 2.184059 3.394553 3.963274 3.469960 2.134088 11 S 5.033114 4.157059 3.343868 3.736162 4.773834 12 O 5.137518 4.499913 3.495065 3.287441 4.216403 13 C 4.215249 3.779090 2.485671 1.343934 2.439928 14 H 4.919521 4.222364 2.774573 2.144000 3.452393 15 H 4.874150 4.662206 3.486592 2.137894 2.699664 16 C 3.675585 2.442572 1.344664 2.486591 3.781234 17 H 4.047678 2.705564 2.139559 3.487826 4.665900 18 H 4.602254 3.453968 2.144573 2.776762 4.224350 19 O 5.983824 4.908559 4.099618 4.755511 5.947407 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 S 5.309487 5.851351 4.400745 5.392302 6.249070 12 O 5.014510 6.061123 5.040240 4.581805 5.884310 13 C 3.673653 5.302268 4.657266 2.634706 4.571449 14 H 4.601837 6.003457 4.927249 3.715495 5.561089 15 H 4.041662 5.933133 5.612420 2.433092 4.761937 16 C 4.220421 4.573818 2.638997 4.658409 5.306591 17 H 4.882127 4.768664 2.442018 5.615085 5.940531 18 H 4.923579 5.561935 3.718719 4.927910 6.006573 19 O 6.452651 6.751397 4.891976 6.621723 7.443193 11 12 13 14 15 11 S 0.000000 12 O 1.410074 0.000000 13 C 3.783969 3.014784 0.000000 14 H 3.498572 2.861358 1.080800 0.000000 15 H 4.534933 3.506614 1.080880 1.799569 0.000000 16 C 3.010485 3.479815 2.942113 2.703821 4.022951 17 H 3.372000 4.178235 4.022335 3.726169 5.103120 18 H 3.019132 3.305073 2.707169 2.093590 3.730942 19 O 1.410170 2.610909 4.717400 4.167705 5.539255 16 17 18 19 16 C 0.000000 17 H 1.080368 0.000000 18 H 1.080337 1.796346 0.000000 19 O 3.316811 3.328819 3.160464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881142 0.5979637 0.5382519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443226456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.121831201142E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.45D-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 -0.000043379 -0.000048410 -0.000081804 2 6 -0.000013639 0.000027605 0.000011216 3 6 0.000156958 0.000066280 0.000156802 4 6 0.000263712 0.000046567 0.000180862 5 6 0.000247556 -0.000050269 0.000098481 6 6 0.000087566 -0.000079324 -0.000015000 7 1 -0.000018665 -0.000001810 -0.000013629 8 1 -0.000009642 0.000007778 -0.000001937 9 1 0.000029414 -0.000009966 0.000012509 10 1 0.000004374 -0.000012001 -0.000005063 11 16 -0.000823324 0.000055119 -0.000611246 12 8 -0.000749295 0.000114537 -0.000280469 13 6 0.000401258 0.000080119 0.000284779 14 1 0.000038250 0.000011641 0.000029727 15 1 0.000041543 0.000002026 0.000028059 16 6 0.000212909 0.000137586 0.000282787 17 1 0.000012042 0.000014414 0.000025428 18 1 0.000027921 0.000013989 0.000030161 19 8 0.000134442 -0.000375882 -0.000131663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823324 RMS 0.000211296 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 = 0.011211704 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.54119 # 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 2.737732 -1.177175 -0.519990 2 6 0 1.621157 -1.546716 0.136745 3 6 0 0.742042 -0.567503 0.798867 4 6 0 1.118575 0.866328 0.685290 5 6 0 2.358114 1.182068 -0.044485 6 6 0 3.119107 0.226862 -0.612391 7 1 0 3.391031 -1.904494 -1.000311 8 1 0 1.327230 -2.593174 0.216292 9 1 0 2.627360 2.237127 -0.106462 10 1 0 4.033658 0.462819 -1.153324 11 16 0 -2.186961 -0.133532 -0.792550 12 8 0 -1.812082 1.225150 -0.822877 13 6 0 0.372751 1.857106 1.203086 14 1 0 -0.554505 1.699397 1.735478 15 1 0 0.628574 2.903220 1.111258 16 6 0 -0.349991 -0.982789 1.464325 17 1 0 -0.634689 -2.021151 1.553295 18 1 0 -1.012582 -0.324658 2.007407 19 8 0 -3.226706 -0.880764 -0.202178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872329 2.525128 1.486791 0.000000 5 C 2.436441 2.832351 2.526644 1.472657 0.000000 6 C 1.457843 2.439393 2.876300 2.468809 1.346865 7 H 1.089266 2.133860 3.470119 3.960147 3.392254 8 H 2.129948 1.089860 2.187506 3.497378 3.922140 9 H 3.441024 3.922889 3.498571 2.186869 1.090635 10 H 2.184060 3.394506 3.963250 3.470018 2.134078 11 S 5.041437 4.166826 3.361547 3.756368 4.790419 12 O 5.154001 4.515667 3.516705 3.315430 4.242439 13 C 4.215327 3.779100 2.485659 1.343877 2.440036 14 H 4.919413 4.222168 2.774367 2.143851 3.452426 15 H 4.874335 4.662277 3.486600 2.137868 2.699892 16 C 3.675504 2.442521 1.344557 2.486527 3.781131 17 H 4.047720 2.705651 2.139543 3.487823 4.665875 18 H 4.602105 3.453894 2.144353 2.776377 4.223988 19 O 5.980249 4.905113 4.105019 4.766697 5.955699 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130479 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 S 5.321344 5.856063 4.406489 5.410030 6.259544 12 O 5.035624 6.074418 5.051214 4.609338 5.904492 13 C 3.673707 5.302321 4.657229 2.634880 4.571536 14 H 4.601769 6.003318 4.926969 3.715665 5.561074 15 H 4.041857 5.933297 5.612435 2.433448 4.762193 16 C 4.220267 4.573754 2.638939 4.658310 5.306435 17 H 4.882085 4.768746 2.442113 5.615042 5.940485 18 H 4.923248 5.561840 3.718734 4.927511 6.006236 19 O 6.454800 6.743848 4.883216 6.633287 7.444647 11 12 13 14 15 11 S 0.000000 12 O 1.409777 0.000000 13 C 3.807535 3.045881 0.000000 14 H 3.523559 2.889912 1.080795 0.000000 15 H 4.557804 3.537456 1.080848 1.799588 0.000000 16 C 3.031366 3.499143 2.942041 2.703603 4.022849 17 H 3.387572 4.191769 4.022246 3.725869 5.103005 18 H 3.042278 3.324397 2.706690 2.092982 3.730371 19 O 1.409952 2.611762 4.735693 4.189558 5.559391 16 17 18 19 16 C 0.000000 17 H 1.080354 0.000000 18 H 1.080324 1.796416 0.000000 19 O 3.326128 3.331774 3.177084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793490 0.5948408 0.5361642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191989187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.122833375891E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=9.48D-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 -0.000040544 -0.000045738 -0.000073511 2 6 -0.000011353 0.000024955 0.000014264 3 6 0.000147834 0.000058917 0.000149698 4 6 0.000244656 0.000041354 0.000166903 5 6 0.000228211 -0.000048822 0.000088382 6 6 0.000079525 -0.000074460 -0.000014634 7 1 -0.000017571 -0.000001451 -0.000012179 8 1 -0.000008777 0.000007324 -0.000001291 9 1 0.000027022 -0.000009524 0.000011125 10 1 0.000003723 -0.000011207 -0.000004773 11 16 -0.000777228 0.000057937 -0.000579631 12 8 -0.000705760 0.000109529 -0.000247420 13 6 0.000369783 0.000072134 0.000258243 14 1 0.000035484 0.000010602 0.000026906 15 1 0.000038047 0.000001811 0.000024983 16 6 0.000203965 0.000125483 0.000269588 17 1 0.000011775 0.000013229 0.000024338 18 1 0.000027024 0.000012470 0.000028918 19 8 0.000144183 -0.000344542 -0.000129909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777228 RMS 0.000198232 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 = 0.012302168 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 7.81053 # 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 2.736458 -1.178812 -0.522431 2 6 0 1.620877 -1.546130 0.137189 3 6 0 0.746833 -0.565467 0.803927 4 6 0 1.126624 0.867586 0.690708 5 6 0 2.365452 1.180763 -0.041484 6 6 0 3.121986 0.224237 -0.613088 7 1 0 3.385904 -1.907167 -1.006353 8 1 0 1.323911 -2.591818 0.215668 9 1 0 2.637945 2.235057 -0.102039 10 1 0 4.035966 0.458328 -1.155811 11 16 0 -2.195967 -0.132345 -0.800194 12 8 0 -1.829411 1.228353 -0.828896 13 6 0 0.384751 1.859635 1.211605 14 1 0 -0.541596 1.703542 1.746042 15 1 0 0.643335 2.905145 1.121012 16 6 0 -0.343228 -0.978782 1.473632 17 1 0 -0.630173 -2.016491 1.562851 18 1 0 -1.003112 -0.319154 2.018171 19 8 0 -3.224487 -0.890503 -0.204607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872458 2.525211 1.486842 0.000000 5 C 2.436503 2.832359 2.526651 1.472712 0.000000 6 C 1.457873 2.439353 2.876267 2.468856 1.346854 7 H 1.089249 2.133860 3.470154 3.960255 3.392287 8 H 2.129945 1.089868 2.187502 3.497437 3.922155 9 H 3.441066 3.922886 3.498574 2.186897 1.090622 10 H 2.184060 3.394460 3.963221 3.470071 2.134070 11 S 5.049858 4.176814 3.379479 3.776541 4.806916 12 O 5.170640 4.531618 3.538493 3.343275 4.268390 13 C 4.215396 3.779102 2.485644 1.343827 2.440138 14 H 4.919306 4.221974 2.774173 2.143714 3.452460 15 H 4.874502 4.662332 3.486603 2.137844 2.700107 16 C 3.675425 2.442472 1.344458 2.486465 3.781026 17 H 4.047754 2.705730 2.139528 3.487816 4.665843 18 H 4.601962 3.453821 2.144148 2.776019 4.223642 19 O 5.976370 4.901451 4.110253 4.777513 5.963571 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 S 5.333178 5.860869 4.412542 5.427589 6.269956 12 O 5.056792 6.087897 5.062436 4.636706 5.924732 13 C 3.673756 5.302363 4.657183 2.635050 4.571618 14 H 4.601703 6.003179 4.926691 3.715831 5.561060 15 H 4.042039 5.933440 5.612436 2.433792 4.762434 16 C 4.220114 4.573691 2.638885 4.658207 5.306279 17 H 4.882035 4.768819 2.442202 5.614990 5.940429 18 H 4.922929 5.561744 3.718745 4.927127 6.005909 19 O 6.456564 6.735999 4.874324 6.644378 7.445691 11 12 13 14 15 11 S 0.000000 12 O 1.409499 0.000000 13 C 3.830852 3.076471 0.000000 14 H 3.548344 2.917975 1.080790 0.000000 15 H 4.580285 3.567666 1.080816 1.799604 0.000000 16 C 3.052766 3.518780 2.941976 2.703408 4.022752 17 H 3.403777 4.205667 4.022163 3.725594 5.102895 18 H 3.066103 3.344150 2.706258 2.092450 3.729850 19 O 1.409745 2.612571 4.753474 4.210939 5.578912 16 17 18 19 16 C 0.000000 17 H 1.080341 0.000000 18 H 1.080314 1.796484 0.000000 19 O 3.335556 3.335000 3.194009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706318 0.5917519 0.5340885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976228256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.123770285145E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=5.50D-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 -0.000037967 -0.000043340 -0.000066157 2 6 -0.000008937 0.000022286 0.000017206 3 6 0.000139622 0.000051646 0.000143715 4 6 0.000226842 0.000036212 0.000153761 5 6 0.000210200 -0.000047464 0.000079228 6 6 0.000071995 -0.000069893 -0.000014414 7 1 -0.000016585 -0.000001114 -0.000010898 8 1 -0.000007943 0.000006853 -0.000000684 9 1 0.000024800 -0.000009091 0.000009885 10 1 0.000003113 -0.000010455 -0.000004518 11 16 -0.000735707 0.000061321 -0.000550719 12 8 -0.000664775 0.000105025 -0.000216616 13 6 0.000339563 0.000064820 0.000232879 14 1 0.000032760 0.000009642 0.000024199 15 1 0.000034707 0.000001661 0.000022074 16 6 0.000196976 0.000113798 0.000258826 17 1 0.000011686 0.000012049 0.000023525 18 1 0.000026304 0.000011016 0.000027859 19 8 0.000153346 -0.000314972 -0.000129151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735707 RMS 0.000186292 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 = 0.013528048 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.07987 # 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 2.735195 -1.180467 -0.524791 2 6 0 1.620664 -1.545603 0.137769 3 6 0 0.751698 -0.563531 0.809113 4 6 0 1.134585 0.868754 0.696039 5 6 0 2.372660 1.179409 -0.038596 6 6 0 3.124786 0.221591 -0.613820 7 1 0 3.380805 -1.909831 -1.012274 8 1 0 1.320721 -2.590523 0.215254 9 1 0 2.648326 2.232941 -0.097823 10 1 0 4.038166 0.453844 -1.158357 11 16 0 -2.205022 -0.131004 -0.808006 12 8 0 -1.846824 1.231694 -0.834516 13 6 0 0.396499 1.862067 1.219782 14 1 0 -0.528932 1.707575 1.756259 15 1 0 0.657693 2.906982 1.130189 16 6 0 -0.336253 -0.974931 1.483228 17 1 0 -0.625363 -2.012000 1.572761 18 1 0 -0.993341 -0.313859 2.029379 19 8 0 -3.221937 -0.900204 -0.207139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872575 2.525284 1.486886 0.000000 5 C 2.436562 2.832365 2.526652 1.472762 0.000000 6 C 1.457901 2.439313 2.876231 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960351 3.392317 8 H 2.129944 1.089875 2.187499 3.497485 3.922168 9 H 3.441105 3.922880 3.498570 2.186924 1.090610 10 H 2.184059 3.394414 3.963189 3.470118 2.134062 11 S 5.058392 4.187058 3.397697 3.796662 4.823313 12 O 5.187422 4.547767 3.560431 3.370923 4.294214 13 C 4.215454 3.779093 2.485627 1.343781 2.440236 14 H 4.919197 4.221781 2.773990 2.143589 3.452492 15 H 4.874650 4.662372 3.486601 2.137822 2.700310 16 C 3.675347 2.442427 1.344366 2.486404 3.780918 17 H 4.047780 2.705802 2.139513 3.487807 4.665802 18 H 4.601823 3.453752 2.143956 2.775687 4.223309 19 O 5.972175 4.897580 4.115324 4.787925 5.970990 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442383 2.492812 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494308 0.000000 11 S 5.344987 5.865783 4.418955 5.444960 6.280302 12 O 5.077984 6.101548 5.073924 4.663860 5.945001 13 C 3.673801 5.302394 4.657126 2.635215 4.571694 14 H 4.601639 6.003036 4.926414 3.715992 5.561044 15 H 4.042207 5.933563 5.612421 2.434125 4.762659 16 C 4.219961 4.573630 2.638836 4.658099 5.306121 17 H 4.881976 4.768881 2.442285 5.614928 5.940362 18 H 4.922619 5.561648 3.718754 4.926756 6.005589 19 O 6.457919 6.727837 4.865320 6.654964 7.446299 11 12 13 14 15 11 S 0.000000 12 O 1.409239 0.000000 13 C 3.853851 3.106446 0.000000 14 H 3.572828 2.945406 1.080785 0.000000 15 H 4.602292 3.597119 1.080785 1.799617 0.000000 16 C 3.074779 3.538779 2.941919 2.703241 4.022663 17 H 3.420749 4.220012 4.022088 3.725346 5.102792 18 H 3.090690 3.364382 2.705875 2.092001 3.729380 19 O 1.409549 2.613337 4.770674 4.231751 5.597736 16 17 18 19 16 C 0.000000 17 H 1.080329 0.000000 18 H 1.080306 1.796549 0.000000 19 O 3.345161 3.338612 3.211301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619529 0.5886982 0.5320266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9796201186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000480 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) = -0.124647427226E-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=1.90D-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 -0.000035610 -0.000041224 -0.000059609 2 6 -0.000006480 0.000019625 0.000019956 3 6 0.000132155 0.000044529 0.000138706 4 6 0.000210230 0.000031204 0.000141394 5 6 0.000193506 -0.000046189 0.000070957 6 6 0.000065031 -0.000065645 -0.000014259 7 1 -0.000015692 -0.000000804 -0.000009757 8 1 -0.000007147 0.000006372 -0.000000122 9 1 0.000022746 -0.000008671 0.000008782 10 1 0.000002556 -0.000009748 -0.000004283 11 16 -0.000698326 0.000065093 -0.000524040 12 8 -0.000626480 0.000100954 -0.000188103 13 6 0.000310710 0.000058164 0.000208754 14 1 0.000030106 0.000008759 0.000021637 15 1 0.000031529 0.000001570 0.000019332 16 6 0.000191711 0.000102634 0.000250056 17 1 0.000011747 0.000010889 0.000022943 18 1 0.000025746 0.000009634 0.000026946 19 8 0.000161962 -0.000287147 -0.000129289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698326 RMS 0.000175426 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 = 0.014895380 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.34921 # 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 2.733945 -1.182144 -0.527072 2 6 0 1.620529 -1.545145 0.138492 3 6 0 0.756647 -0.561712 0.814441 4 6 0 1.142437 0.869825 0.701270 5 6 0 2.379725 1.178006 -0.035823 6 6 0 3.127502 0.218929 -0.614589 7 1 0 3.375736 -1.912483 -1.018086 8 1 0 1.317680 -2.589301 0.215061 9 1 0 2.658483 2.230780 -0.093813 10 1 0 4.040253 0.449375 -1.160959 11 16 0 -2.214128 -0.129489 -0.815988 12 8 0 -1.864303 1.235181 -0.839713 13 6 0 0.407942 1.864394 1.227567 14 1 0 -0.516578 1.711482 1.766050 15 1 0 0.671579 2.908727 1.138724 16 6 0 -0.329025 -0.971266 1.493167 17 1 0 -0.620194 -2.007711 1.583105 18 1 0 -0.983230 -0.308806 2.041081 19 8 0 -3.219043 -0.909856 -0.209791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468664 1.473207 0.000000 4 C 2.872681 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457927 2.439273 2.876192 2.468933 1.346837 7 H 1.089213 2.133861 3.470211 3.960435 3.392345 8 H 2.129944 1.089882 2.187495 3.497523 3.922179 9 H 3.441142 3.922872 3.498559 2.186950 1.090597 10 H 2.184057 3.394369 3.963152 3.470160 2.134054 11 S 5.067049 4.197584 3.416229 3.816705 4.839596 12 O 5.204334 4.564115 3.582517 3.398323 4.319870 13 C 4.215500 3.779074 2.485610 1.343740 2.440330 14 H 4.919084 4.221586 2.773819 2.143473 3.452523 15 H 4.874778 4.662397 3.486595 2.137802 2.700503 16 C 3.675272 2.442385 1.344279 2.486346 3.780808 17 H 4.047797 2.705867 2.139497 3.487795 4.665751 18 H 4.601687 3.453685 2.143776 2.775378 4.222985 19 O 5.967653 4.893501 4.120239 4.797897 5.977929 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 S 5.356769 5.870817 4.425767 5.462119 6.290578 12 O 5.099173 6.115359 5.085689 4.690754 5.965272 13 C 3.673839 5.302410 4.657058 2.635378 4.571763 14 H 4.601573 6.002887 4.926135 3.716150 5.561026 15 H 4.042360 5.933663 5.612390 2.434449 4.762869 16 C 4.219808 4.573569 2.638793 4.657983 5.305958 17 H 4.881906 4.768933 2.442365 5.614854 5.940280 18 H 4.922317 5.561553 3.718762 4.926392 6.005271 19 O 6.458843 6.719354 4.856223 6.665010 7.446449 11 12 13 14 15 11 S 0.000000 12 O 1.408995 0.000000 13 C 3.876460 3.135706 0.000000 14 H 3.596912 2.972074 1.080780 0.000000 15 H 4.623740 3.625695 1.080755 1.799626 0.000000 16 C 3.097483 3.559188 2.941875 2.703105 4.022585 17 H 3.438603 4.234879 4.022022 3.725131 5.102697 18 H 3.116105 3.385138 2.705542 2.091642 3.728963 19 O 1.409362 2.614060 4.787221 4.251903 5.615783 16 17 18 19 16 C 0.000000 17 H 1.080318 0.000000 18 H 1.080300 1.796612 0.000000 19 O 3.355003 3.342720 3.229017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533063 0.5856816 0.5299809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6652736087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.125470148070E-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=1.89D-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 -0.000033451 -0.000039363 -0.000053765 2 6 -0.000004053 0.000017009 0.000022501 3 6 0.000125314 0.000037628 0.000134516 4 6 0.000194793 0.000026361 0.000129825 5 6 0.000178080 -0.000044986 0.000063487 6 6 0.000058678 -0.000061748 -0.000014099 7 1 -0.000014885 -0.000000521 -0.000008746 8 1 -0.000006402 0.000005893 0.000000383 9 1 0.000020852 -0.000008259 0.000007798 10 1 0.000002058 -0.000009090 -0.000004063 11 16 -0.000664547 0.000069071 -0.000499122 12 8 -0.000590999 0.000097261 -0.000161934 13 6 0.000283328 0.000052146 0.000185932 14 1 0.000027542 0.000007956 0.000019234 15 1 0.000028527 0.000001518 0.000016764 16 6 0.000187900 0.000092086 0.000242828 17 1 0.000011924 0.000009767 0.000022537 18 1 0.000025330 0.000008329 0.000026152 19 8 0.000170012 -0.000261059 -0.000130227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664547 RMS 0.000165571 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 = 0.016401110 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.61854 # 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 2.732711 -1.183844 -0.529275 2 6 0 1.620481 -1.544766 0.139361 3 6 0 0.761686 -0.560025 0.819920 4 6 0 1.150161 0.870791 0.706384 5 6 0 2.386631 1.176553 -0.033169 6 6 0 3.130127 0.216252 -0.615392 7 1 0 3.370702 -1.915120 -1.023794 8 1 0 1.314804 -2.588166 0.215094 9 1 0 2.668394 2.228575 -0.090007 10 1 0 4.042223 0.444927 -1.163610 11 16 0 -2.223284 -0.127785 -0.824137 12 8 0 -1.881828 1.238824 -0.844469 13 6 0 0.419032 1.866606 1.234911 14 1 0 -0.504598 1.715251 1.775345 15 1 0 0.684926 2.910379 1.146556 16 6 0 -0.321511 -0.967810 1.503488 17 1 0 -0.614611 -2.003654 1.593945 18 1 0 -0.972747 -0.304020 2.053316 19 8 0 -3.215796 -0.919444 -0.212585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872776 2.525397 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439234 2.876150 2.468963 1.346829 7 H 1.089195 2.133861 3.470235 3.960508 3.392370 8 H 2.129946 1.089889 2.187490 3.497550 3.922188 9 H 3.441177 3.922860 3.498542 2.186973 1.090584 10 H 2.184055 3.394325 3.963110 3.470196 2.134047 11 S 5.075835 4.208408 3.435085 3.836637 4.855743 12 O 5.221364 4.580662 3.604749 3.425427 4.345322 13 C 4.215532 3.779043 2.485592 1.343703 2.440418 14 H 4.918963 4.221388 2.773660 2.143366 3.452553 15 H 4.874884 4.662405 3.486586 2.137783 2.700686 16 C 3.675197 2.442346 1.344198 2.486291 3.780692 17 H 4.047805 2.705925 2.139480 3.487781 4.665690 18 H 4.601553 3.453622 2.143609 2.775093 4.222668 19 O 5.962797 4.889220 4.124999 4.807393 5.984361 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012613 0.000000 10 H 1.088464 2.457705 4.305728 2.494279 0.000000 11 S 5.368514 5.875978 4.433007 5.479042 6.300779 12 O 5.120334 6.129322 5.097743 4.717345 5.985524 13 C 3.673870 5.302411 4.656977 2.635537 4.571825 14 H 4.601505 6.002727 4.925851 3.716305 5.561004 15 H 4.042498 5.933739 5.612341 2.434767 4.763062 16 C 4.219651 4.573509 2.638758 4.657857 5.305790 17 H 4.881825 4.768974 2.442443 5.614765 5.940182 18 H 4.922017 5.561456 3.718773 4.926030 6.004952 19 O 6.459319 6.710543 4.847049 6.674485 7.446126 11 12 13 14 15 11 S 0.000000 12 O 1.408767 0.000000 13 C 3.898604 3.164157 0.000000 14 H 3.620493 2.997861 1.080774 0.000000 15 H 4.644541 3.653286 1.080725 1.799632 0.000000 16 C 3.120933 3.580045 2.941845 2.703006 4.022520 17 H 3.457432 4.250337 4.021970 3.724951 5.102614 18 H 3.142394 3.406457 2.705264 2.091383 3.728599 19 O 1.409185 2.614741 4.803051 4.271309 5.632978 16 17 18 19 16 C 0.000000 17 H 1.080307 0.000000 18 H 1.080294 1.796674 0.000000 19 O 3.365135 3.347420 3.247203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446905 0.5827047 0.5279537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3547214696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.126243568155E-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 -0.000031480 -0.000037751 -0.000048530 2 6 -0.000001729 0.000014473 0.000024810 3 6 0.000118959 0.000031011 0.000131001 4 6 0.000180460 0.000021747 0.000119017 5 6 0.000163904 -0.000043844 0.000056792 6 6 0.000052931 -0.000058211 -0.000013917 7 1 -0.000014149 -0.000000272 -0.000007845 8 1 -0.000005709 0.000005422 0.000000837 9 1 0.000019118 -0.000007859 0.000006927 10 1 0.000001623 -0.000008485 -0.000003851 11 16 -0.000633862 0.000073153 -0.000475485 12 8 -0.000558382 0.000093763 -0.000138137 13 6 0.000257526 0.000046726 0.000164501 14 1 0.000025093 0.000007223 0.000016998 15 1 0.000025705 0.000001496 0.000014370 16 6 0.000185240 0.000082258 0.000236715 17 1 0.000012194 0.000008700 0.000022251 18 1 0.000025036 0.000007103 0.000025412 19 8 0.000177522 -0.000236654 -0.000131866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633862 RMS 0.000156649 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 = 0.018049262 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.88787 # 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 2.731496 -1.185568 -0.531401 2 6 0 1.620527 -1.544474 0.140379 3 6 0 0.766820 -0.558481 0.825556 4 6 0 1.157735 0.871645 0.711369 5 6 0 2.393366 1.175048 -0.030633 6 6 0 3.132657 0.213561 -0.616228 7 1 0 3.365706 -1.917742 -1.029404 8 1 0 1.312105 -2.587129 0.215353 9 1 0 2.678045 2.226329 -0.086402 10 1 0 4.044075 0.440507 -1.166300 11 16 0 -2.232484 -0.125877 -0.832438 12 8 0 -1.899384 1.242628 -0.848774 13 6 0 0.429724 1.868700 1.241772 14 1 0 -0.493048 1.718871 1.784084 15 1 0 0.697673 2.911935 1.153636 16 6 0 -0.313687 -0.964583 1.514216 17 1 0 -0.608570 -1.999853 1.605326 18 1 0 -0.961869 -0.299523 2.066106 19 8 0 -3.212188 -0.928958 -0.215537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872860 2.525438 1.486982 0.000000 5 C 2.436721 2.832371 2.526625 1.472889 0.000000 6 C 1.457974 2.439196 2.876104 2.468988 1.346822 7 H 1.089177 2.133863 3.470255 3.960568 3.392394 8 H 2.129949 1.089896 2.187486 3.497567 3.922194 9 H 3.441210 3.922847 3.498516 2.186995 1.090571 10 H 2.184052 3.394282 3.963063 3.470227 2.134041 11 S 5.084748 4.219536 3.454260 3.856420 4.871733 12 O 5.238503 4.597405 3.627122 3.452195 4.370540 13 C 4.215549 3.778999 2.485574 1.343669 2.440503 14 H 4.918833 4.221183 2.773513 2.143267 3.452582 15 H 4.874969 4.662396 3.486576 2.137766 2.700860 16 C 3.675122 2.442311 1.344123 2.486238 3.780570 17 H 4.047803 2.705978 2.139461 3.487764 4.665617 18 H 4.601419 3.453563 2.143452 2.774828 4.222353 19 O 5.957600 4.884739 4.129604 4.816384 5.990264 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 S 5.380214 5.881267 4.440691 5.495701 6.310899 12 O 5.141448 6.143430 5.110094 4.743599 6.005741 13 C 3.673894 5.302393 4.656881 2.635696 4.571879 14 H 4.601433 6.002553 4.925558 3.716458 5.560977 15 H 4.042621 5.933788 5.612273 2.435082 4.763241 16 C 4.219490 4.573450 2.638731 4.657720 5.305613 17 H 4.881730 4.769006 2.442522 5.614659 5.940066 18 H 4.921718 5.561359 3.718788 4.925666 6.004629 19 O 6.459331 6.701400 4.837812 6.683364 7.445317 11 12 13 14 15 11 S 0.000000 12 O 1.408555 0.000000 13 C 3.920208 3.191722 0.000000 14 H 3.643476 3.022669 1.080767 0.000000 15 H 4.664613 3.679801 1.080697 1.799634 0.000000 16 C 3.145154 3.601379 2.941832 2.702947 4.022469 17 H 3.477294 4.266437 4.021931 3.724810 5.102545 18 H 3.169570 3.428365 2.705041 2.091230 3.728290 19 O 1.409016 2.615383 4.818107 4.289895 5.649257 16 17 18 19 16 C 0.000000 17 H 1.080297 0.000000 18 H 1.080290 1.796736 0.000000 19 O 3.375592 3.352788 3.265887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361088 0.5797702 0.5259474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0481600158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.126972472334E-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 -0.000029678 -0.000036364 -0.000043806 2 6 0.000000444 0.000012046 0.000026866 3 6 0.000112959 0.000024762 0.000127997 4 6 0.000167169 0.000017413 0.000108979 5 6 0.000150918 -0.000042754 0.000050801 6 6 0.000047776 -0.000055042 -0.000013683 7 1 -0.000013477 -0.000000056 -0.000007037 8 1 -0.000005075 0.000004964 0.000001239 9 1 0.000017535 -0.000007470 0.000006156 10 1 0.000001250 -0.000007932 -0.000003648 11 16 -0.000605648 0.000077163 -0.000452681 12 8 -0.000528609 0.000090378 -0.000116691 13 6 0.000233393 0.000041852 0.000144509 14 1 0.000022775 0.000006560 0.000014934 15 1 0.000023073 0.000001482 0.000012155 16 6 0.000183406 0.000073228 0.000231255 17 1 0.000012517 0.000007707 0.000022030 18 1 0.000024831 0.000005963 0.000024697 19 8 0.000184440 -0.000213898 -0.000134071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605648 RMS 0.000148559 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 = 0.019822695 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.15720 # 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 2.730302 -1.187320 -0.533447 2 6 0 1.620670 -1.544277 0.141547 3 6 0 0.772048 -0.557091 0.831346 4 6 0 1.165144 0.872384 0.716209 5 6 0 2.399921 1.173492 -0.028216 6 6 0 3.135092 0.210857 -0.617089 7 1 0 3.360753 -1.920348 -1.034914 8 1 0 1.309590 -2.586197 0.215838 9 1 0 2.687423 2.224042 -0.082997 10 1 0 4.045814 0.436117 -1.169015 11 16 0 -2.241714 -0.123757 -0.840868 12 8 0 -1.916962 1.246596 -0.852625 13 6 0 0.439980 1.870670 1.248116 14 1 0 -0.481972 1.722336 1.792218 15 1 0 0.709774 2.913396 1.159926 16 6 0 -0.305540 -0.961598 1.525359 17 1 0 -0.602045 -1.996325 1.617271 18 1 0 -0.950587 -0.295328 2.079453 19 8 0 -3.208214 -0.938385 -0.218666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468726 1.473269 0.000000 4 C 2.872932 2.525469 1.487004 0.000000 5 C 2.436769 2.832370 2.526605 1.472925 0.000000 6 C 1.457996 2.439159 2.876054 2.469007 1.346816 7 H 1.089159 2.133864 3.470272 3.960616 3.392415 8 H 2.129955 1.089903 2.187481 3.497574 3.922199 9 H 3.441241 3.922832 3.498483 2.187016 1.090557 10 H 2.184049 3.394238 3.963010 3.470253 2.134035 11 S 5.093782 4.230961 3.473736 3.876013 4.887539 12 O 5.255748 4.614346 3.649633 3.478600 4.395506 13 C 4.215548 3.778941 2.485556 1.343638 2.440584 14 H 4.918691 4.220969 2.773378 2.143176 3.452610 15 H 4.875030 4.662369 3.486563 2.137750 2.701026 16 C 3.675047 2.442282 1.344052 2.486187 3.780439 17 H 4.047790 2.706025 2.139440 3.487744 4.665529 18 H 4.601286 3.453508 2.143306 2.774582 4.222037 19 O 5.952060 4.880059 4.134053 4.824846 5.995621 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492991 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305708 2.494261 0.000000 11 S 5.391854 5.886682 4.448820 5.512071 6.320929 12 O 5.162508 6.157681 5.122749 4.769496 6.025917 13 C 3.673908 5.302354 4.656768 2.635855 4.571926 14 H 4.601356 6.002362 4.925254 3.716611 5.560944 15 H 4.042730 5.933809 5.612184 2.435397 4.763406 16 C 4.219323 4.573391 2.638714 4.657568 5.305426 17 H 4.881619 4.769027 2.442603 5.614535 5.939929 18 H 4.921416 5.561260 3.718809 4.925295 6.004296 19 O 6.458872 6.691923 4.828522 6.691628 7.444013 11 12 13 14 15 11 S 0.000000 12 O 1.408357 0.000000 13 C 3.941203 3.218347 0.000000 14 H 3.665774 3.046428 1.080761 0.000000 15 H 4.683884 3.705176 1.080669 1.799633 0.000000 16 C 3.170138 3.623204 2.941837 2.702932 4.022436 17 H 3.498210 4.283215 4.021908 3.724710 5.102489 18 H 3.197612 3.450869 2.704874 2.091189 3.728035 19 O 1.408856 2.615985 4.832345 4.307608 5.664571 16 17 18 19 16 C 0.000000 17 H 1.080288 0.000000 18 H 1.080287 1.796798 0.000000 19 O 3.386395 3.358871 3.285080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275692 0.5768815 0.5239643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7458270457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.127661181573E-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=4.51D-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 -0.000028030 -0.000035186 -0.000039506 2 6 0.000002415 0.000009749 0.000028668 3 6 0.000107188 0.000018951 0.000125318 4 6 0.000154839 0.000013414 0.000099692 5 6 0.000139047 -0.000041707 0.000045445 6 6 0.000043191 -0.000052219 -0.000013378 7 1 -0.000012857 0.000000124 -0.000006308 8 1 -0.000004499 0.000004527 0.000001590 9 1 0.000016094 -0.000007099 0.000005473 10 1 0.000000938 -0.000007434 -0.000003449 11 16 -0.000579255 0.000080960 -0.000430240 12 8 -0.000501587 0.000086997 -0.000097527 13 6 0.000210995 0.000037469 0.000125973 14 1 0.000020601 0.000005961 0.000013037 15 1 0.000020639 0.000001455 0.000010125 16 6 0.000182037 0.000065060 0.000226014 17 1 0.000012861 0.000006809 0.000021822 18 1 0.000024674 0.000004918 0.000023962 19 8 0.000190709 -0.000192748 -0.000136713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579255 RMS 0.000141179 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 = 0.021705516 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.42653 # 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 2.729130 -1.189103 -0.535411 2 6 0 1.620911 -1.544179 0.142861 3 6 0 0.777364 -0.555857 0.837282 4 6 0 1.172374 0.873008 0.720895 5 6 0 2.406291 1.171884 -0.025918 6 6 0 3.137433 0.208139 -0.617970 7 1 0 3.355848 -1.922942 -1.040318 8 1 0 1.307259 -2.585378 0.216546 9 1 0 2.696521 2.221716 -0.079785 10 1 0 4.047444 0.431757 -1.171741 11 16 0 -2.250958 -0.121423 -0.849397 12 8 0 -1.934563 1.250730 -0.856030 13 6 0 0.449775 1.872517 1.253923 14 1 0 -0.471404 1.725644 1.799714 15 1 0 0.721200 2.914764 1.165405 16 6 0 -0.297073 -0.958860 1.536905 17 1 0 -0.595027 -1.993076 1.629776 18 1 0 -0.938906 -0.291439 2.093336 19 8 0 -3.203870 -0.947721 -0.221990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468739 1.473286 0.000000 4 C 2.872994 2.525490 1.487022 0.000000 5 C 2.436815 2.832368 2.526579 1.472958 0.000000 6 C 1.458016 2.439123 2.875999 2.469021 1.346811 7 H 1.089140 2.133866 3.470285 3.960652 3.392435 8 H 2.129962 1.089909 2.187477 3.497570 3.922203 9 H 3.441271 3.922815 3.498441 2.187036 1.090543 10 H 2.184045 3.394196 3.962950 3.470274 2.134030 11 S 5.102921 4.242662 3.493473 3.895370 4.903134 12 O 5.273103 4.631489 3.672276 3.504629 4.420217 13 C 4.215530 3.778866 2.485539 1.343610 2.440662 14 H 4.918533 4.220745 2.773255 2.143092 3.452637 15 H 4.875067 4.662322 3.486550 2.137736 2.701187 16 C 3.674971 2.442257 1.343987 2.486139 3.780299 17 H 4.047768 2.706068 2.139416 3.487722 4.665426 18 H 4.601152 3.453458 2.143169 2.774353 4.221716 19 O 5.946174 4.875181 4.138338 4.832762 6.000422 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442337 2.493039 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494256 0.000000 11 S 5.403418 5.892215 4.457378 5.528124 6.330859 12 O 5.183513 6.172083 5.135714 4.795030 6.046056 13 C 3.673914 5.302293 4.656636 2.636018 4.571965 14 H 4.601274 6.002151 4.924934 3.716767 5.560906 15 H 4.042824 5.933800 5.612073 2.435715 4.763557 16 C 4.219147 4.573332 2.638711 4.657398 5.305224 17 H 4.881492 4.769039 2.442690 5.614389 5.939768 18 H 4.921107 5.561160 3.718838 4.924910 6.003951 19 O 6.457935 6.682112 4.819183 6.699266 7.442213 11 12 13 14 15 11 S 0.000000 12 O 1.408174 0.000000 13 C 3.961529 3.244008 0.000000 14 H 3.687311 3.069096 1.080754 0.000000 15 H 4.702295 3.729381 1.080642 1.799627 0.000000 16 C 3.195842 3.645517 2.941862 2.702965 4.022419 17 H 3.520155 4.300682 4.021900 3.724653 5.102449 18 H 3.226463 3.473957 2.704765 2.091266 3.727834 19 O 1.408704 2.616549 4.845738 4.324412 5.678893 16 17 18 19 16 C 0.000000 17 H 1.080280 0.000000 18 H 1.080285 1.796861 0.000000 19 O 3.397544 3.365690 3.304770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190842 0.5740419 0.5220064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4479805954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.128313432779E-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 -0.000026514 -0.000034193 -0.000035539 2 6 0.000004141 0.000007608 0.000030202 3 6 0.000101546 0.000013654 0.000122779 4 6 0.000143376 0.000009803 0.000091111 5 6 0.000128219 -0.000040699 0.000040657 6 6 0.000039131 -0.000049725 -0.000012991 7 1 -0.000012278 0.000000267 -0.000005639 8 1 -0.000003982 0.000004115 0.000001894 9 1 0.000014786 -0.000006746 0.000004870 10 1 0.000000683 -0.000006989 -0.000003251 11 16 -0.000554016 0.000084400 -0.000407712 12 8 -0.000477181 0.000083483 -0.000080507 13 6 0.000190360 0.000033523 0.000108894 14 1 0.000018584 0.000005422 0.000011305 15 1 0.000018404 0.000001400 0.000008274 16 6 0.000180751 0.000057796 0.000220575 17 1 0.000013186 0.000006019 0.000021578 18 1 0.000024525 0.000003971 0.000023173 19 8 0.000196279 -0.000173109 -0.000139672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554016 RMS 0.000134373 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 = 0.023685818 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.69585 # 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 2.727982 -1.190920 -0.537289 2 6 0 1.621245 -1.544183 0.144318 3 6 0 0.782761 -0.554780 0.843348 4 6 0 1.179416 0.873517 0.725415 5 6 0 2.412475 1.170224 -0.023736 6 6 0 3.139683 0.205403 -0.618864 7 1 0 3.350996 -1.925529 -1.045609 8 1 0 1.305109 -2.584674 0.217470 9 1 0 2.705343 2.219351 -0.076764 10 1 0 4.048975 0.427420 -1.174465 11 16 0 -2.260193 -0.118874 -0.857986 12 8 0 -1.952199 1.255030 -0.858998 13 6 0 0.459096 1.874242 1.259180 14 1 0 -0.461361 1.728797 1.806553 15 1 0 0.731939 2.916042 1.170069 16 6 0 -0.288299 -0.956363 1.548826 17 1 0 -0.587529 -1.990102 1.642815 18 1 0 -0.926846 -0.287846 2.107712 19 8 0 -3.199154 -0.956962 -0.225529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468749 1.473301 0.000000 4 C 2.873043 2.525502 1.487036 0.000000 5 C 2.436858 2.832365 2.526547 1.472989 0.000000 6 C 1.458036 2.439088 2.875939 2.469030 1.346806 7 H 1.089122 2.133868 3.470295 3.960675 3.392452 8 H 2.129972 1.089915 2.187473 3.497555 3.922205 9 H 3.441300 3.922797 3.498390 2.187056 1.090529 10 H 2.184041 3.394153 3.962883 3.470290 2.134025 11 S 5.112144 4.254606 3.513420 3.914449 4.918493 12 O 5.290583 4.648843 3.695051 3.530288 4.444686 13 C 4.215491 3.778774 2.485523 1.343584 2.440739 14 H 4.918359 4.220506 2.773144 2.143015 3.452665 15 H 4.875079 4.662256 3.486536 2.137723 2.701343 16 C 3.674894 2.442239 1.343926 2.486092 3.780146 17 H 4.047735 2.706108 2.139390 3.487697 4.665306 18 H 4.601016 3.453414 2.143041 2.774140 4.221387 19 O 5.939939 4.870099 4.142451 4.840127 6.004667 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442331 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457671 4.305693 2.494256 0.000000 11 S 5.414886 5.897850 4.466335 5.543839 6.340677 12 O 5.204483 6.186651 5.148996 4.820218 6.066180 13 C 3.673910 5.302207 4.656482 2.636185 4.571996 14 H 4.601184 6.001916 4.924595 3.716926 5.560861 15 H 4.042905 5.933760 5.611937 2.436041 4.763696 16 C 4.218962 4.573275 2.638722 4.657209 5.305008 17 H 4.881346 4.769043 2.442785 5.614219 5.939583 18 H 4.920790 5.561059 3.718878 4.924508 6.003589 19 O 6.456521 6.671965 4.809790 6.706280 7.439917 11 12 13 14 15 11 S 0.000000 12 O 1.408004 0.000000 13 C 3.981136 3.268708 0.000000 14 H 3.708026 3.090666 1.080747 0.000000 15 H 4.719807 3.752422 1.080616 1.799618 0.000000 16 C 3.222188 3.668302 2.941907 2.703046 4.022420 17 H 3.543065 4.318829 4.021910 3.724640 5.102424 18 H 3.256030 3.497597 2.704713 2.091464 3.727686 19 O 1.408561 2.617077 4.858280 4.340297 5.692218 16 17 18 19 16 C 0.000000 17 H 1.080273 0.000000 18 H 1.080283 1.796925 0.000000 19 O 3.409019 3.373230 3.324923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106700 0.5712546 0.5200751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1548782994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.128932293662E-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= 28 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 -0.000025108 -0.000033357 -0.000031819 2 6 0.000005602 0.000005635 0.000031452 3 6 0.000095941 0.000008936 0.000120183 4 6 0.000132684 0.000006617 0.000083171 5 6 0.000118341 -0.000039711 0.000036357 6 6 0.000035565 -0.000047545 -0.000012497 7 1 -0.000011728 0.000000373 -0.000005017 8 1 -0.000003522 0.000003731 0.000002155 9 1 0.000013598 -0.000006415 0.000004331 10 1 0.000000479 -0.000006596 -0.000003050 11 16 -0.000529301 0.000087346 -0.000384696 12 8 -0.000455186 0.000079729 -0.000065449 13 6 0.000171487 0.000029969 0.000093248 14 1 0.000016728 0.000004936 0.000009726 15 1 0.000016367 0.000001308 0.000006605 16 6 0.000179164 0.000051454 0.000214573 17 1 0.000013455 0.000005347 0.000021255 18 1 0.000024340 0.000003131 0.000022301 19 8 0.000201094 -0.000154889 -0.000142828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529301 RMS 0.000128000 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 = 0.025753924 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.96518 # 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 2.726860 -1.192777 -0.539075 2 6 0 1.621666 -1.544288 0.145913 3 6 0 0.788225 -0.553853 0.849526 4 6 0 1.186268 0.873918 0.729763 5 6 0 2.418480 1.168510 -0.021669 6 6 0 3.141849 0.202644 -0.619762 7 1 0 3.346200 -1.928120 -1.050773 8 1 0 1.303127 -2.584084 0.218606 9 1 0 2.713898 2.216947 -0.073927 10 1 0 4.050419 0.423097 -1.177169 11 16 0 -2.269391 -0.116116 -0.866593 12 8 0 -1.969895 1.259496 -0.861547 13 6 0 0.467946 1.875853 1.263888 14 1 0 -0.451845 1.731805 1.812732 15 1 0 0.742000 2.917236 1.173931 16 6 0 -0.279246 -0.954092 1.561073 17 1 0 -0.579581 -1.987388 1.656341 18 1 0 -0.914442 -0.284529 2.122517 19 8 0 -3.194066 -0.966116 -0.229301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873082 2.525504 1.487047 0.000000 5 C 2.436901 2.832362 2.526509 1.473018 0.000000 6 C 1.458055 2.439054 2.875872 2.469032 1.346802 7 H 1.089103 2.133870 3.470301 3.960685 3.392468 8 H 2.129985 1.089921 2.187470 3.497530 3.922208 9 H 3.441329 3.922778 3.498330 2.187075 1.090514 10 H 2.184038 3.394112 3.962807 3.470301 2.134021 11 S 5.121425 4.266751 3.533510 3.933204 4.933589 12 O 5.308214 4.666422 3.717960 3.555601 4.468949 13 C 4.215431 3.778664 2.485507 1.343559 2.440814 14 H 4.918165 4.220252 2.773044 2.142944 3.452694 15 H 4.875065 4.662170 3.486521 2.137711 2.701497 16 C 3.674815 2.442228 1.343869 2.486047 3.779979 17 H 4.047693 2.706145 2.139361 3.487670 4.665167 18 H 4.600877 3.453375 2.142922 2.773941 4.221046 19 O 5.933355 4.864806 4.146380 4.846942 6.008362 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130374 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494259 0.000000 11 S 5.426237 5.903570 4.475646 5.559197 6.350371 12 O 5.225449 6.201417 5.162607 4.845097 6.086326 13 C 3.673897 5.302095 4.656306 2.636359 4.572020 14 H 4.601087 6.001655 4.924233 3.717092 5.560810 15 H 4.042972 5.933687 5.611776 2.436377 4.763826 16 C 4.218764 4.573219 2.638749 4.656997 5.304774 17 H 4.881181 4.769040 2.442891 5.614024 5.939371 18 H 4.920460 5.560956 3.718930 4.924083 6.003208 19 O 6.454631 6.661482 4.800331 6.712679 7.437132 11 12 13 14 15 11 S 0.000000 12 O 1.407847 0.000000 13 C 3.999988 3.292482 0.000000 14 H 3.727877 3.111160 1.080739 0.000000 15 H 4.736395 3.774340 1.080591 1.799606 0.000000 16 C 3.249068 3.691525 2.941973 2.703177 4.022438 17 H 3.566835 4.337625 4.021935 3.724671 5.102414 18 H 3.286187 3.521737 2.704716 2.091785 3.727588 19 O 1.408426 2.617571 4.869982 4.355278 5.704568 16 17 18 19 16 C 0.000000 17 H 1.080267 0.000000 18 H 1.080282 1.796992 0.000000 19 O 3.420783 3.381445 3.345488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6023456 0.5685226 0.5181712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8667600781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.129520131939E-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 -0.000023777 -0.000032654 -0.000028275 2 6 0.000006770 0.000003841 0.000032418 3 6 0.000090312 0.000004844 0.000117334 4 6 0.000122679 0.000003885 0.000075804 5 6 0.000109321 -0.000038740 0.000032474 6 6 0.000032446 -0.000045649 -0.000011888 7 1 -0.000011195 0.000000442 -0.000004427 8 1 -0.000003118 0.000003380 0.000002373 9 1 0.000012519 -0.000006105 0.000003845 10 1 0.000000320 -0.000006253 -0.000002844 11 16 -0.000504568 0.000089695 -0.000360856 12 8 -0.000435371 0.000075589 -0.000052127 13 6 0.000154329 0.000026772 0.000078982 14 1 0.000015036 0.000004502 0.000008291 15 1 0.000014527 0.000001176 0.000005114 16 6 0.000176929 0.000046022 0.000207725 17 1 0.000013636 0.000004797 0.000020820 18 1 0.000024077 0.000002399 0.000021326 19 8 0.000205128 -0.000137943 -0.000146089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504568 RMS 0.000121927 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 = 0.027917020 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.23451 # 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 2.725765 -1.194681 -0.540760 2 6 0 1.622165 -1.544494 0.147640 3 6 0 0.793739 -0.553066 0.855791 4 6 0 1.192931 0.874216 0.733931 5 6 0 2.424314 1.166743 -0.019715 6 6 0 3.143940 0.199853 -0.620655 7 1 0 3.341465 -1.930728 -1.055790 8 1 0 1.301297 -2.583608 0.219947 9 1 0 2.722201 2.214499 -0.071271 10 1 0 4.051793 0.418774 -1.179838 11 16 0 -2.278523 -0.113157 -0.875169 12 8 0 -1.987690 1.264128 -0.863690 13 6 0 0.476337 1.877358 1.268054 14 1 0 -0.442846 1.734680 1.818258 15 1 0 0.751411 2.918353 1.177016 16 6 0 -0.269953 -0.952026 1.573588 17 1 0 -0.571234 -1.984908 1.670288 18 1 0 -0.901740 -0.281456 2.137669 19 8 0 -3.188601 -0.975192 -0.233328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468755 1.473329 0.000000 4 C 2.873109 2.525497 1.487056 0.000000 5 C 2.436941 2.832359 2.526465 1.473044 0.000000 6 C 1.458074 2.439021 2.875800 2.469029 1.346799 7 H 1.089085 2.133873 3.470303 3.960683 3.392483 8 H 2.130000 1.089927 2.187467 3.497494 3.922210 9 H 3.441358 3.922759 3.498260 2.187093 1.090499 10 H 2.184035 3.394070 3.962723 3.470307 2.134017 11 S 5.130733 4.279045 3.553665 3.951595 4.948396 12 O 5.326038 4.684250 3.741010 3.580611 4.493057 13 C 4.215349 3.778535 2.485491 1.343536 2.440889 14 H 4.917950 4.219979 2.772953 2.142880 3.452725 15 H 4.875026 4.662063 3.486506 2.137700 2.701649 16 C 3.674735 2.442223 1.343816 2.486003 3.779798 17 H 4.047641 2.706181 2.139329 3.487640 4.665010 18 H 4.600735 3.453343 2.142810 2.773753 4.220690 19 O 5.926416 4.859291 4.150109 4.853217 6.011516 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442324 2.493199 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494267 0.000000 11 S 5.437450 5.909353 4.485255 5.574180 6.359928 12 O 5.246463 6.216422 5.176560 4.869724 6.106548 13 C 3.673875 5.301955 4.656104 2.636543 4.572038 14 H 4.600982 6.001365 4.923845 3.717267 5.560753 15 H 4.043026 5.933581 5.611589 2.436728 4.763946 16 C 4.218553 4.573163 2.638793 4.656761 5.304520 17 H 4.880996 4.769030 2.443011 5.613801 5.939131 18 H 4.920116 5.560851 3.718996 4.923633 6.002805 19 O 6.452273 6.650658 4.790787 6.718480 7.433863 11 12 13 14 15 11 S 0.000000 12 O 1.407704 0.000000 13 C 4.018060 3.315390 0.000000 14 H 3.746834 3.130625 1.080731 0.000000 15 H 4.752054 3.795210 1.080567 1.799590 0.000000 16 C 3.276349 3.715143 2.942059 2.703358 4.022473 17 H 3.591328 4.357021 4.021977 3.724744 5.102419 18 H 3.316783 3.546305 2.704775 2.092227 3.727539 19 O 1.408298 2.618033 4.880877 4.369392 5.715983 16 17 18 19 16 C 0.000000 17 H 1.080263 0.000000 18 H 1.080281 1.797061 0.000000 19 O 3.432782 3.390264 3.366397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5941325 0.5658485 0.5162945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5838421899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.130078652817E-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 -0.000022492 -0.000032061 -0.000024847 2 6 0.000007633 0.000002233 0.000033091 3 6 0.000084617 0.000001410 0.000114074 4 6 0.000113278 0.000001616 0.000068926 5 6 0.000101070 -0.000037771 0.000028935 6 6 0.000029736 -0.000044007 -0.000011153 7 1 -0.000010668 0.000000474 -0.000003859 8 1 -0.000002766 0.000003064 0.000002553 9 1 0.000011536 -0.000005820 0.000003404 10 1 0.000000204 -0.000005956 -0.000002629 11 16 -0.000479384 0.000091383 -0.000335988 12 8 -0.000417480 0.000070924 -0.000040288 13 6 0.000138820 0.000023910 0.000066035 14 1 0.000013504 0.000004115 0.000006988 15 1 0.000012878 0.000001007 0.000003794 16 6 0.000173755 0.000041468 0.000199837 17 1 0.000013698 0.000004364 0.000020251 18 1 0.000023701 0.000001780 0.000020239 19 8 0.000208358 -0.000122131 -0.000149364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479384 RMS 0.000116043 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 = 0.030189909 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.50383 # 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 2.724698 -1.196642 -0.542336 2 6 0 1.622729 -1.544798 0.149493 3 6 0 0.799286 -0.552405 0.862114 4 6 0 1.199410 0.874421 0.737915 5 6 0 2.429992 1.164918 -0.017871 6 6 0 3.145969 0.197019 -0.621533 7 1 0 3.336796 -1.933369 -1.060637 8 1 0 1.299600 -2.583239 0.221487 9 1 0 2.730275 2.212005 -0.068794 10 1 0 4.053116 0.414429 -1.182454 11 16 0 -2.287555 -0.110008 -0.883666 12 8 0 -2.005636 1.268923 -0.865441 13 6 0 0.484292 1.878770 1.271693 14 1 0 -0.434342 1.737443 1.823147 15 1 0 0.760214 2.919403 1.179359 16 6 0 -0.260468 -0.950133 1.586301 17 1 0 -0.562549 -1.982630 1.684574 18 1 0 -0.888799 -0.278589 2.153075 19 8 0 -3.182755 -0.984209 -0.237635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468751 1.473340 0.000000 4 C 2.873125 2.525482 1.487063 0.000000 5 C 2.436981 2.832357 2.526415 1.473069 0.000000 6 C 1.458092 2.438990 2.875720 2.469021 1.346795 7 H 1.089067 2.133876 3.470301 3.960668 3.392496 8 H 2.130019 1.089933 2.187465 3.497448 3.922213 9 H 3.441388 3.922739 3.498181 2.187112 1.090484 10 H 2.184032 3.394029 3.962630 3.470309 2.134014 11 S 5.140035 4.291429 3.573801 3.969578 4.962891 12 O 5.344106 4.702356 3.764209 3.605372 4.517077 13 C 4.215244 3.778385 2.485475 1.343514 2.440965 14 H 4.917712 4.219687 2.772872 2.142820 3.452758 15 H 4.874962 4.661936 3.486491 2.137690 2.701802 16 C 3.674653 2.442227 1.343767 2.485960 3.779600 17 H 4.047580 2.706217 2.139294 3.487607 4.664834 18 H 4.600589 3.453316 2.142705 2.773576 4.220319 19 O 5.919119 4.853535 4.153619 4.858969 6.014147 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130373 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305683 2.494279 0.000000 11 S 5.448501 5.915174 4.495099 5.588773 6.369334 12 O 5.267590 6.231722 5.190872 4.894170 6.126918 13 C 3.673842 5.301787 4.655876 2.636738 4.572049 14 H 4.600868 6.001045 4.923429 3.717451 5.560690 15 H 4.043069 5.933443 5.611374 2.437096 4.764059 16 C 4.218329 4.573110 2.638856 4.656500 5.304247 17 H 4.880790 4.769015 2.443145 5.613551 5.938864 18 H 4.919756 5.560745 3.719077 4.923155 6.002378 19 O 6.449452 6.639486 4.781129 6.723706 7.430121 11 12 13 14 15 11 S 0.000000 12 O 1.407573 0.000000 13 C 4.035337 3.337513 0.000000 14 H 3.764878 3.149124 1.080723 0.000000 15 H 4.766791 3.815130 1.080544 1.799571 0.000000 16 C 3.303881 3.739099 2.942165 2.703588 4.022524 17 H 3.616382 4.376949 4.022034 3.724860 5.102438 18 H 3.347646 3.571213 2.704886 2.092790 3.727535 19 O 1.408179 2.618465 4.891007 4.382692 5.726523 16 17 18 19 16 C 0.000000 17 H 1.080260 0.000000 18 H 1.080280 1.797133 0.000000 19 O 3.444948 3.399590 3.387570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5860535 0.5632351 0.5144445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3063235757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.130608996981E-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=9.14D-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 -0.000021222 -0.000031555 -0.000021491 2 6 0.000008188 0.000000810 0.000033468 3 6 0.000078847 -0.000001360 0.000110284 4 6 0.000104421 -0.000000192 0.000062457 5 6 0.000093501 -0.000036796 0.000025682 6 6 0.000027400 -0.000042590 -0.000010287 7 1 -0.000010136 0.000000468 -0.000003305 8 1 -0.000002465 0.000002782 0.000002694 9 1 0.000010639 -0.000005558 0.000002996 10 1 0.000000126 -0.000005700 -0.000002403 11 16 -0.000453484 0.000092411 -0.000310020 12 8 -0.000401249 0.000065568 -0.000029674 13 6 0.000124866 0.000021368 0.000054330 14 1 0.000012127 0.000003775 0.000005808 15 1 0.000011412 0.000000810 0.000002639 16 6 0.000169432 0.000037735 0.000190822 17 1 0.000013621 0.000004041 0.000019538 18 1 0.000023184 0.000001273 0.000019043 19 8 0.000210792 -0.000107288 -0.000152580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453484 RMS 0.000110271 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 = 0.032605853 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.77317 # 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 2.723660 -1.198669 -0.543789 2 6 0 1.623344 -1.545197 0.151466 3 6 0 0.804842 -0.551853 0.868464 4 6 0 1.205714 0.874543 0.741709 5 6 0 2.435529 1.163032 -0.016138 6 6 0 3.147950 0.194130 -0.622384 7 1 0 3.332197 -1.936063 -1.065287 8 1 0 1.298010 -2.582971 0.223219 9 1 0 2.738146 2.209459 -0.066494 10 1 0 4.054408 0.410039 -1.185001 11 16 0 -2.296452 -0.106678 -0.892036 12 8 0 -2.023794 1.273883 -0.866805 13 6 0 0.491842 1.880104 1.274822 14 1 0 -0.426301 1.740115 1.827417 15 1 0 0.768462 2.920395 1.180999 16 6 0 -0.250846 -0.948378 1.599133 17 1 0 -0.553602 -1.980513 1.699113 18 1 0 -0.875684 -0.275880 2.168630 19 8 0 -3.176522 -0.993190 -0.242246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468743 1.473351 0.000000 4 C 2.873130 2.525459 1.487067 0.000000 5 C 2.437020 2.832356 2.526358 1.473093 0.000000 6 C 1.458111 2.438960 2.875634 2.469006 1.346793 7 H 1.089049 2.133880 3.470295 3.960640 3.392509 8 H 2.130040 1.089939 2.187464 3.497393 3.922216 9 H 3.441418 3.922720 3.498092 2.187130 1.090469 10 H 2.184029 3.393989 3.962528 3.470307 2.134012 11 S 5.149296 4.303839 3.593823 3.987114 4.977048 12 O 5.362478 4.720773 3.787565 3.629946 4.541088 13 C 4.215115 3.778215 2.485459 1.343493 2.441042 14 H 4.917451 4.219375 2.772800 2.142767 3.452794 15 H 4.874872 4.661788 3.486475 2.137680 2.701957 16 C 3.674568 2.442237 1.343722 2.485917 3.779387 17 H 4.047510 2.706253 2.139257 3.487572 4.664640 18 H 4.600438 3.453296 2.142606 2.773408 4.219930 19 O 5.911455 4.847519 4.156888 4.864215 6.016272 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442326 2.493322 0.000000 9 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457664 4.305685 2.494296 0.000000 11 S 5.459369 5.921010 4.505106 5.602962 6.378577 12 O 5.288907 6.247382 5.205560 4.918523 6.147520 13 C 3.673800 5.301590 4.655622 2.636946 4.572055 14 H 4.600746 6.000694 4.922984 3.717648 5.560621 15 H 4.043102 5.933272 5.611132 2.437483 4.764166 16 C 4.218089 4.573058 2.638938 4.656213 5.303952 17 H 4.880564 4.768995 2.443295 5.613273 5.938569 18 H 4.919380 5.560637 3.719172 4.922647 6.001927 19 O 6.446176 6.627959 4.771321 6.728383 7.425913 11 12 13 14 15 11 S 0.000000 12 O 1.407454 0.000000 13 C 4.051809 3.358942 0.000000 14 H 3.782001 3.166731 1.080715 0.000000 15 H 4.780622 3.834214 1.080522 1.799549 0.000000 16 C 3.331498 3.763327 2.942290 2.703866 4.022590 17 H 3.641817 4.397327 4.022106 3.725015 5.102469 18 H 3.378592 3.596357 2.705048 2.093468 3.727574 19 O 1.408067 2.618869 4.900429 4.395245 5.736260 16 17 18 19 16 C 0.000000 17 H 1.080259 0.000000 18 H 1.080278 1.797208 0.000000 19 O 3.457205 3.409310 3.408917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5781329 0.5606848 0.5126204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0344047907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.chk" B after Tr= 0.000431 -0.000005 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) = -0.131111886410E-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=1.76D-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 -0.000019944 -0.000031109 -0.000018191 2 6 0.000008431 -0.000000430 0.000033552 3 6 0.000073012 -0.000003471 0.000105897 4 6 0.000096059 -0.000001564 0.000056323 5 6 0.000086536 -0.000035804 0.000022667 6 6 0.000025405 -0.000041372 -0.000009294 7 1 -0.000009593 0.000000426 -0.000002764 8 1 -0.000002210 0.000002536 0.000002799 9 1 0.000009818 -0.000005318 0.000002618 10 1 0.000000084 -0.000005484 -0.000002166 11 16 -0.000426759 0.000092835 -0.000283036 12 8 -0.000386417 0.000059351 -0.000020031 13 6 0.000112359 0.000019141 0.000043788 14 1 0.000010896 0.000003477 0.000004741 15 1 0.000010119 0.000000596 0.000001636 16 6 0.000163846 0.000034756 0.000180701 17 1 0.000013395 0.000003816 0.000018683 18 1 0.000022513 0.000000874 0.000017749 19 8 0.000212450 -0.000093256 -0.000155674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426759 RMS 0.000104568 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 = 0.035208128 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.04250 # 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 2.722654 -1.200775 -0.545107 2 6 0 1.623995 -1.545685 0.153551 3 6 0 0.810385 -0.551390 0.874806 4 6 0 1.211851 0.874595 0.745303 5 6 0 2.440943 1.161082 -0.014514 6 6 0 3.149898 0.191169 -0.623199 7 1 0 3.327677 -1.938832 -1.069708 8 1 0 1.296502 -2.582798 0.225137 9 1 0 2.745841 2.206854 -0.064376 10 1 0 4.055693 0.405578 -1.187458 11 16 0 -2.305175 -0.103181 -0.900229 12 8 0 -2.042228 1.279003 -0.867777 13 6 0 0.499022 1.881375 1.277458 14 1 0 -0.418689 1.742724 1.831090 15 1 0 0.776216 2.921342 1.181976 16 6 0 -0.241151 -0.946721 1.612004 17 1 0 -0.544476 -1.978512 1.713807 18 1 0 -0.862468 -0.273278 2.184226 19 8 0 -3.169893 -1.002159 -0.247191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468729 1.473361 0.000000 4 C 2.873124 2.525428 1.487071 0.000000 5 C 2.437059 2.832356 2.526296 1.473115 0.000000 6 C 1.458130 2.438931 2.875540 2.468986 1.346790 7 H 1.089031 2.133884 3.470286 3.960601 3.392521 8 H 2.130064 1.089945 2.187464 3.497328 3.922221 9 H 3.441449 3.922701 3.497994 2.187149 1.090453 10 H 2.184028 3.393949 3.962417 3.470300 2.134010 11 S 5.158477 4.316208 3.613635 4.004159 4.990841 12 O 5.381219 4.739533 3.811081 3.654395 4.565172 13 C 4.214965 3.778025 2.485443 1.343473 2.441121 14 H 4.917166 4.219043 2.772735 2.142718 3.452833 15 H 4.874759 4.661622 3.486458 2.137670 2.702114 16 C 3.674481 2.442255 1.343680 2.485875 3.779157 17 H 4.047432 2.706290 2.139216 3.487535 4.664426 18 H 4.600283 3.453282 2.142514 2.773249 4.219523 19 O 5.903416 4.841217 4.159890 4.868976 6.017910 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442331 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494318 0.000000 11 S 5.470028 5.926834 4.515200 5.616732 6.387643 12 O 5.310497 6.263475 5.220641 4.942871 6.168445 13 C 3.673749 5.301364 4.655341 2.637167 4.572056 14 H 4.600615 6.000311 4.922510 3.717857 5.560547 15 H 4.043125 5.933070 5.610864 2.437890 4.764268 16 C 4.217835 4.573007 2.639039 4.655900 5.303637 17 H 4.880318 4.768972 2.443461 5.612968 5.938247 18 H 4.918986 5.560528 3.719283 4.922109 6.001450 19 O 6.442451 6.616064 4.761323 6.732540 7.421248 11 12 13 14 15 11 S 0.000000 12 O 1.407347 0.000000 13 C 4.067469 3.379769 0.000000 14 H 3.798196 3.183520 1.080707 0.000000 15 H 4.793567 3.852583 1.080501 1.799524 0.000000 16 C 3.359028 3.787749 2.942432 2.704188 4.022670 17 H 3.667440 4.418059 4.022191 3.725207 5.102513 18 H 3.409428 3.621620 2.705257 2.094256 3.727652 19 O 1.407963 2.619247 4.909202 4.407125 5.745273 16 17 18 19 16 C 0.000000 17 H 1.080260 0.000000 18 H 1.080277 1.797285 0.000000 19 O 3.469468 3.419298 3.430345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703965 0.5582006 0.5108210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7683142959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.131587792591E-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=1.74D-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 -0.000018643 -0.000030703 -0.000014942 2 6 0.000008380 -0.000001495 0.000033347 3 6 0.000067141 -0.000004951 0.000100900 4 6 0.000088159 -0.000002519 0.000050488 5 6 0.000080116 -0.000034789 0.000019857 6 6 0.000023718 -0.000040325 -0.000008188 7 1 -0.000009033 0.000000349 -0.000002236 8 1 -0.000001999 0.000002324 0.000002870 9 1 0.000009063 -0.000005100 0.000002265 10 1 0.000000071 -0.000005303 -0.000001917 11 16 -0.000399273 0.000092801 -0.000255256 12 8 -0.000372734 0.000052062 -0.000011128 13 6 0.000101179 0.000017222 0.000034316 14 1 0.000009801 0.000003224 0.000003776 15 1 0.000008988 0.000000376 0.000000775 16 6 0.000156989 0.000032447 0.000169594 17 1 0.000013015 0.000003674 0.000017697 18 1 0.000021683 0.000000580 0.000016379 19 8 0.000213379 -0.000079876 -0.000158597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399273 RMS 0.000098932 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 = 0.038059415 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.31183 # 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 2.721682 -1.202971 -0.546274 2 6 0 1.624664 -1.546258 0.155742 3 6 0 0.815887 -0.550997 0.881106 4 6 0 1.217830 0.874588 0.748691 5 6 0 2.446254 1.159063 -0.013001 6 6 0 3.151829 0.188121 -0.623963 7 1 0 3.323242 -1.941701 -1.073866 8 1 0 1.295045 -2.582711 0.227235 9 1 0 2.753392 2.204183 -0.062440 10 1 0 4.056998 0.401016 -1.189804 11 16 0 -2.313685 -0.099527 -0.908200 12 8 0 -2.061007 1.284280 -0.868343 13 6 0 0.505869 1.882605 1.279616 14 1 0 -0.411472 1.745299 1.834181 15 1 0 0.783540 2.922256 1.182329 16 6 0 -0.231449 -0.945121 1.624828 17 1 0 -0.535261 -1.976579 1.728559 18 1 0 -0.849231 -0.270729 2.199750 19 8 0 -3.162857 -1.011144 -0.252499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468711 1.473369 0.000000 4 C 2.873109 2.525391 1.487073 0.000000 5 C 2.437097 2.832358 2.526228 1.473135 0.000000 6 C 1.458149 2.438903 2.875440 2.468961 1.346788 7 H 1.089013 2.133888 3.470274 3.960550 3.392533 8 H 2.130092 1.089951 2.187464 3.497255 3.922228 9 H 3.441482 3.922683 3.497888 2.187169 1.090437 10 H 2.184027 3.393910 3.962297 3.470289 2.134009 11 S 5.167542 4.328463 3.633134 4.020669 5.004242 12 O 5.400394 4.758663 3.834754 3.678779 4.589411 13 C 4.214792 3.777816 2.485426 1.343454 2.441202 14 H 4.916860 4.218691 2.772677 2.142674 3.452876 15 H 4.874624 4.661437 3.486441 2.137661 2.702274 16 C 3.674391 2.442280 1.343640 2.485833 3.778911 17 H 4.047347 2.706327 2.139174 3.487496 4.664196 18 H 4.600124 3.453273 2.142426 2.773097 4.219099 19 O 5.894989 4.834601 4.162596 4.873272 6.019077 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493459 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457674 4.305695 2.494343 0.000000 11 S 5.480454 5.932621 4.525301 5.630067 6.396517 12 O 5.332443 6.280074 5.236124 4.967307 6.189788 13 C 3.673689 5.301111 4.655035 2.637401 4.572052 14 H 4.600477 5.999899 4.922007 3.718078 5.560468 15 H 4.043140 5.932839 5.610571 2.438318 4.764367 16 C 4.217567 4.572958 2.639157 4.655562 5.303302 17 H 4.880054 4.768946 2.443643 5.612637 5.937899 18 H 4.918575 5.560417 3.719408 4.921543 6.000950 19 O 6.438283 6.603791 4.751090 6.736204 7.416134 11 12 13 14 15 11 S 0.000000 12 O 1.407251 0.000000 13 C 4.082311 3.400084 0.000000 14 H 3.813457 3.199553 1.080698 0.000000 15 H 4.805651 3.870358 1.080482 1.799497 0.000000 16 C 3.386291 3.812271 2.942591 2.704552 4.022762 17 H 3.693050 4.439032 4.022288 3.725434 5.102567 18 H 3.439955 3.646868 2.705511 2.095148 3.727766 19 O 1.407865 2.619601 4.917388 4.418409 5.753644 16 17 18 19 16 C 0.000000 17 H 1.080263 0.000000 18 H 1.080275 1.797365 0.000000 19 O 3.481647 3.429419 3.451754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5628714 0.5557859 0.5090457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5083383957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.132037103301E-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 -0.000017317 -0.000030314 -0.000011769 2 6 0.000008052 -0.000002394 0.000032865 3 6 0.000061280 -0.000005836 0.000095339 4 6 0.000080700 -0.000003091 0.000044905 5 6 0.000074195 -0.000033748 0.000017238 6 6 0.000022307 -0.000039424 -0.000006982 7 1 -0.000008458 0.000000240 -0.000001724 8 1 -0.000001828 0.000002146 0.000002903 9 1 0.000008367 -0.000004901 0.000001934 10 1 0.000000087 -0.000005152 -0.000001657 11 16 -0.000371258 0.000092484 -0.000226998 12 8 -0.000359951 0.000043520 -0.000002768 13 6 0.000091215 0.000015607 0.000025827 14 1 0.000008831 0.000003012 0.000002901 15 1 0.000008007 0.000000161 0.000000044 16 6 0.000148933 0.000030719 0.000157703 17 1 0.000012494 0.000003599 0.000016606 18 1 0.000020700 0.000000384 0.000014955 19 8 0.000213645 -0.000067010 -0.000161321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371258 RMS 0.000093397 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 = 0.041231146 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.58116 # 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 2.720746 -1.205270 -0.547274 2 6 0 1.625331 -1.546911 0.158031 3 6 0 0.821320 -0.550652 0.887326 4 6 0 1.223658 0.874536 0.751859 5 6 0 2.451479 1.156971 -0.011602 6 6 0 3.153761 0.184969 -0.624665 7 1 0 3.318901 -1.944693 -1.077724 8 1 0 1.293608 -2.582700 0.229504 9 1 0 2.760825 2.201438 -0.060693 10 1 0 4.058348 0.396323 -1.192017 11 16 0 -2.321939 -0.095729 -0.915904 12 8 0 -2.080192 1.289705 -0.868474 13 6 0 0.512417 1.883812 1.281307 14 1 0 -0.404615 1.747875 1.836704 15 1 0 0.790496 2.923153 1.182092 16 6 0 -0.221811 -0.943535 1.637520 17 1 0 -0.526055 -1.974666 1.743268 18 1 0 -0.836057 -0.268177 2.215088 19 8 0 -3.155402 -1.020173 -0.258200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468689 1.473377 0.000000 4 C 2.873084 2.525348 1.487074 0.000000 5 C 2.437135 2.832361 2.526156 1.473154 0.000000 6 C 1.458169 2.438877 2.875333 2.468931 1.346787 7 H 1.088997 2.133893 3.470257 3.960489 3.392544 8 H 2.130123 1.089958 2.187466 3.497175 3.922236 9 H 3.441515 3.922666 3.497774 2.187188 1.090421 10 H 2.184027 3.393871 3.962169 3.470275 2.134009 11 S 5.176451 4.340532 3.652214 4.036597 5.017224 12 O 5.420062 4.778180 3.858564 3.703144 4.613880 13 C 4.214600 3.777590 2.485408 1.343435 2.441285 14 H 4.916533 4.218322 2.772626 2.142634 3.452922 15 H 4.874468 4.661236 3.486424 2.137652 2.702437 16 C 3.674299 2.442311 1.343603 2.485791 3.778651 17 H 4.047254 2.706365 2.139128 3.487455 4.663949 18 H 4.599960 3.453270 2.142345 2.772951 4.218659 19 O 5.886165 4.827641 4.164972 4.877121 6.019790 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493533 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088502 2.457683 4.305704 2.494374 0.000000 11 S 5.490620 5.938345 4.535325 5.642948 6.405187 12 O 5.354825 6.297247 5.252009 4.991915 6.211641 13 C 3.673622 5.300833 4.654705 2.637649 4.572044 14 H 4.600332 5.999460 4.921477 3.718312 5.560385 15 H 4.043147 5.932581 5.610255 2.438766 4.764463 16 C 4.217285 4.572910 2.639293 4.655201 5.302948 17 H 4.879772 4.768918 2.443841 5.612281 5.937528 18 H 4.918149 5.560305 3.719547 4.920949 6.000427 19 O 6.433677 6.591127 4.740574 6.739401 7.410578 11 12 13 14 15 11 S 0.000000 12 O 1.407166 0.000000 13 C 4.096327 3.419963 0.000000 14 H 3.827774 3.214882 1.080690 0.000000 15 H 4.816896 3.887650 1.080464 1.799468 0.000000 16 C 3.413105 3.836788 2.942765 2.704954 4.022866 17 H 3.718441 4.460118 4.022397 3.725693 5.102632 18 H 3.469971 3.671951 2.705806 2.096135 3.727914 19 O 1.407775 2.619932 4.925049 4.429169 5.761455 16 17 18 19 16 C 0.000000 17 H 1.080268 0.000000 18 H 1.080274 1.797448 0.000000 19 O 3.493649 3.439535 3.473041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5555864 0.5534448 0.5072940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2548477221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.132460266917E-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=9.66D-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 -0.000015982 -0.000029925 -0.000008697 2 6 0.000007468 -0.000003133 0.000032127 3 6 0.000055499 -0.000006178 0.000089272 4 6 0.000073678 -0.000003318 0.000039574 5 6 0.000068732 -0.000032678 0.000014802 6 6 0.000021148 -0.000038641 -0.000005694 7 1 -0.000007868 0.000000103 -0.000001238 8 1 -0.000001694 0.000001999 0.000002908 9 1 0.000007727 -0.000004723 0.000001623 10 1 0.000000124 -0.000005030 -0.000001391 11 16 -0.000343029 0.000092149 -0.000198704 12 8 -0.000347831 0.000033543 0.000005212 13 6 0.000082354 0.000014281 0.000018228 14 1 0.000007976 0.000002839 0.000002109 15 1 0.000007159 -0.000000040 -0.000000576 16 6 0.000139826 0.000029486 0.000145280 17 1 0.000011844 0.000003576 0.000015437 18 1 0.000019584 0.000000275 0.000013514 19 8 0.000213286 -0.000054585 -0.000163787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347831 RMS 0.000088019 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 = 0.044794745 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.85048 # 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 2.719848 -1.207684 -0.548092 2 6 0 1.625977 -1.547636 0.160408 3 6 0 0.826650 -0.550330 0.893427 4 6 0 1.229342 0.874454 0.754795 5 6 0 2.456635 1.154800 -0.010317 6 6 0 3.155711 0.181696 -0.625290 7 1 0 3.314663 -1.947834 -1.081244 8 1 0 1.292157 -2.582755 0.231935 9 1 0 2.768171 2.198613 -0.059139 10 1 0 4.059772 0.391469 -1.194071 11 16 0 -2.329899 -0.091797 -0.923299 12 8 0 -2.099831 1.295262 -0.868131 13 6 0 0.518699 1.885018 1.282538 14 1 0 -0.398089 1.750485 1.838663 15 1 0 0.797147 2.924047 1.181291 16 6 0 -0.212312 -0.941917 1.649994 17 1 0 -0.516955 -1.972721 1.757833 18 1 0 -0.823032 -0.265565 2.230127 19 8 0 -3.147516 -1.029269 -0.264326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873051 2.525299 1.487074 0.000000 5 C 2.437174 2.832366 2.526078 1.473173 0.000000 6 C 1.458189 2.438852 2.875220 2.468896 1.346785 7 H 1.088980 2.133898 3.470238 3.960419 3.392556 8 H 2.130156 1.089965 2.187469 3.497088 3.922246 9 H 3.441550 3.922651 3.497652 2.187208 1.090405 10 H 2.184027 3.393832 3.962033 3.470257 2.134009 11 S 5.185165 4.352337 3.670770 4.051894 5.029756 12 O 5.440264 4.798084 3.882472 3.727515 4.638638 13 C 4.214389 3.777348 2.485390 1.343416 2.441370 14 H 4.916187 4.217936 2.772581 2.142599 3.452972 15 H 4.874295 4.661020 3.486407 2.137644 2.702603 16 C 3.674204 2.442349 1.343568 2.485750 3.778377 17 H 4.047156 2.706404 2.139082 3.487413 4.663688 18 H 4.599793 3.453272 2.142268 2.772813 4.218204 19 O 5.876931 4.820304 4.166986 4.880539 6.020065 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493611 0.000000 9 H 2.130414 4.305389 5.012467 0.000000 10 H 1.088504 2.457693 4.305717 2.494408 0.000000 11 S 5.500503 5.943981 4.545187 5.655358 6.413639 12 O 5.377707 6.315049 5.268277 5.016768 6.234083 13 C 3.673547 5.300532 4.654353 2.637909 4.572032 14 H 4.600180 5.998996 4.920922 3.718558 5.560299 15 H 4.043148 5.932300 5.609918 2.439233 4.764558 16 C 4.216990 4.572864 2.639444 4.654819 5.302577 17 H 4.879474 4.768886 2.444052 5.611904 5.937134 18 H 4.917708 5.560192 3.719700 4.920331 5.999884 19 O 6.428639 6.578060 4.729723 6.742157 7.404588 11 12 13 14 15 11 S 0.000000 12 O 1.407092 0.000000 13 C 4.109505 3.439461 0.000000 14 H 3.841136 3.229534 1.080682 0.000000 15 H 4.827322 3.904556 1.080446 1.799437 0.000000 16 C 3.439290 3.861172 2.942952 2.705390 4.022980 17 H 3.743409 4.481171 4.022517 3.725980 5.102705 18 H 3.499277 3.696701 2.706137 2.097207 3.728091 19 O 1.407691 2.620242 4.932241 4.439476 5.768786 16 17 18 19 16 C 0.000000 17 H 1.080275 0.000000 18 H 1.080271 1.797533 0.000000 19 O 3.505378 3.449504 3.494104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485720 0.5511824 0.5055665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0083249596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\DA_TS_IRC_PM6.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) = -0.132857898918E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.49D-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 -0.000014653 -0.000029513 -0.000005773 2 6 0.000006651 -0.000003717 0.000031164 3 6 0.000049861 -0.000006050 0.000082838 4 6 0.000067083 -0.000003246 0.000034487 5 6 0.000063708 -0.000031586 0.000012558 6 6 0.000020199 -0.000037961 -0.000004358 7 1 -0.000007269 -0.000000056 -0.000000783 8 1 -0.000001593 0.000001888 0.000002879 9 1 0.000007142 -0.000004562 0.000001340 10 1 0.000000181 -0.000004931 -0.000001117 11 16 -0.000315055 0.000091974 -0.000170781 12 8 -0.000336157 0.000021991 0.000012935 13 6 0.000074488 0.000013235 0.000011424 14 1 0.000007224 0.000002701 0.000001392 15 1 0.000006435 -0.000000218 -0.000001097 16 6 0.000129896 0.000028674 0.000132616 17 1 0.000011084 0.000003598 0.000014215 18 1 0.000018354 0.000000241 0.000012077 19 8 0.000212422 -0.000042461 -0.000166015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336157 RMS 0.000082883 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 = 0.048870166 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.11980 # 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 -12.11980 2 -0.00952 -11.85048 3 -0.00948 -11.58116 4 -0.00943 -11.31183 5 -0.00938 -11.04250 6 -0.00933 -10.77317 7 -0.00928 -10.50383 8 -0.00922 -10.23451 9 -0.00917 -9.96518 10 -0.00910 -9.69585 11 -0.00904 -9.42653 12 -0.00897 -9.15720 13 -0.00890 -8.88787 14 -0.00882 -8.61854 15 -0.00874 -8.34921 16 -0.00865 -8.07987 17 -0.00856 -7.81053 18 -0.00846 -7.54119 19 -0.00835 -7.27184 20 -0.00823 -7.00249 21 -0.00811 -6.73314 22 -0.00798 -6.46379 23 -0.00784 -6.19444 24 -0.00768 -5.92509 25 -0.00752 -5.65574 26 -0.00734 -5.38639 27 -0.00715 -5.11705 28 -0.00695 -4.84770 29 -0.00673 -4.57836 30 -0.00649 -4.30902 31 -0.00623 -4.03968 32 -0.00595 -3.77034 33 -0.00564 -3.50100 34 -0.00531 -3.23167 35 -0.00494 -2.96234 36 -0.00454 -2.69301 37 -0.00411 -2.42368 38 -0.00364 -2.15436 39 -0.00315 -1.88505 40 -0.00262 -1.61573 41 -0.00207 -1.34642 42 -0.00151 -1.07711 43 -0.00098 -0.80780 44 -0.00050 -0.53852 45 -0.00014 -0.26926 46 0.00000 0.00000 47 -0.00020 0.26927 48 -0.00093 0.53848 49 -0.00239 0.80775 50 -0.00482 1.07704 51 -0.00833 1.34635 52 -0.01291 1.61568 53 -0.01840 1.88501 54 -0.02453 2.15433 55 -0.03097 2.42366 56 -0.03741 2.69298 57 -0.04353 2.96226 58 -0.04904 3.23147 59 -0.05372 3.50046 60 -0.05745 3.76900 61 -0.06033 4.03714 62 -0.06256 4.30539 63 -0.06428 4.57368 64 -0.06564 4.84201 65 -0.06675 5.11065 66 -0.06768 5.37955 67 -0.06846 5.64854 68 -0.06912 5.91753 69 -0.06968 6.18646 70 -0.07015 6.45535 71 -0.07056 6.72427 72 -0.07093 6.99326 73 -0.07126 7.26235 74 -0.07156 7.53151 75 -0.07184 7.80073 76 -0.07210 8.06997 77 -0.07234 8.33924 78 -0.07257 8.60851 79 -0.07278 8.87780 80 -0.07299 9.14710 81 -0.07318 9.41640 82 -0.07336 9.68572 83 -0.07353 9.95504 84 -0.07370 10.22437 85 -0.07385 10.49371 86 -0.07400 10.76305 87 -0.07414 11.03239 88 -0.07427 11.30174 89 -0.07439 11.57109 90 -0.07450 11.84043 91 -0.07460 12.10978 92 -0.07470 12.37913 93 -0.07479 12.64848 94 -0.07487 12.91783 95 -0.07494 13.18718 96 -0.07500 13.45653 97 -0.07506 13.72588 98 -0.07510 13.99523 99 -0.07514 14.26458 -------------------------------------------------------------------------- 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 2.719848 -1.207684 -0.548092 2 6 0 1.625977 -1.547636 0.160408 3 6 0 0.826650 -0.550330 0.893427 4 6 0 1.229342 0.874454 0.754795 5 6 0 2.456635 1.154800 -0.010317 6 6 0 3.155711 0.181696 -0.625290 7 1 0 3.314663 -1.947834 -1.081244 8 1 0 1.292157 -2.582755 0.231935 9 1 0 2.768171 2.198613 -0.059139 10 1 0 4.059772 0.391469 -1.194071 11 16 0 -2.329899 -0.091797 -0.923299 12 8 0 -2.099831 1.295262 -0.868131 13 6 0 0.518699 1.885018 1.282538 14 1 0 -0.398089 1.750485 1.838663 15 1 0 0.797147 2.924047 1.181291 16 6 0 -0.212312 -0.941917 1.649994 17 1 0 -0.516955 -1.972721 1.757833 18 1 0 -0.823032 -0.265565 2.230127 19 8 0 -3.147516 -1.029269 -0.264326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873051 2.525299 1.487074 0.000000 5 C 2.437174 2.832366 2.526078 1.473173 0.000000 6 C 1.458189 2.438852 2.875220 2.468896 1.346785 7 H 1.088980 2.133898 3.470238 3.960419 3.392556 8 H 2.130156 1.089965 2.187469 3.497088 3.922246 9 H 3.441550 3.922651 3.497652 2.187208 1.090405 10 H 2.184027 3.393832 3.962033 3.470257 2.134009 11 S 5.185165 4.352337 3.670770 4.051894 5.029756 12 O 5.440264 4.798084 3.882472 3.727515 4.638638 13 C 4.214389 3.777348 2.485390 1.343416 2.441370 14 H 4.916187 4.217936 2.772581 2.142599 3.452972 15 H 4.874295 4.661020 3.486407 2.137644 2.702603 16 C 3.674204 2.442349 1.343568 2.485750 3.778377 17 H 4.047156 2.706404 2.139082 3.487413 4.663688 18 H 4.599793 3.453272 2.142268 2.772813 4.218204 19 O 5.876931 4.820304 4.166986 4.880539 6.020065 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493611 0.000000 9 H 2.130414 4.305389 5.012467 0.000000 10 H 1.088504 2.457693 4.305717 2.494408 0.000000 11 S 5.500503 5.943981 4.545187 5.655358 6.413639 12 O 5.377707 6.315049 5.268277 5.016768 6.234083 13 C 3.673547 5.300532 4.654353 2.637909 4.572032 14 H 4.600180 5.998996 4.920922 3.718558 5.560299 15 H 4.043148 5.932300 5.609918 2.439233 4.764558 16 C 4.216990 4.572864 2.639444 4.654819 5.302577 17 H 4.879474 4.768886 2.444052 5.611904 5.937134 18 H 4.917708 5.560192 3.719700 4.920331 5.999884 19 O 6.428639 6.578060 4.729723 6.742157 7.404588 11 12 13 14 15 11 S 0.000000 12 O 1.407092 0.000000 13 C 4.109505 3.439461 0.000000 14 H 3.841136 3.229534 1.080682 0.000000 15 H 4.827322 3.904556 1.080446 1.799437 0.000000 16 C 3.439290 3.861172 2.942952 2.705390 4.022980 17 H 3.743409 4.481171 4.022517 3.725980 5.102705 18 H 3.499277 3.696701 2.706137 2.097207 3.728091 19 O 1.407691 2.620242 4.932241 4.439476 5.768786 16 17 18 19 16 C 0.000000 17 H 1.080275 0.000000 18 H 1.080271 1.797533 0.000000 19 O 3.505378 3.449504 3.494104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485720 0.5511824 0.5055665 ********************************************************************** 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 -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 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 4.123522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149577 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155888 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.854834 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 0.849362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851859 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.854294 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570556 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330074 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840999 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842795 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.389923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838014 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 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.576600 Mulliken charges: 1 1 C -0.123522 2 C -0.188126 3 C 0.069101 4 C 0.031968 5 C -0.149577 6 C -0.155888 7 H 0.145166 8 H 0.152480 9 H 0.150638 10 H 0.148141 11 S 1.145706 12 O -0.570556 13 C -0.330074 14 H 0.159001 15 H 0.157205 16 C -0.389923 17 H 0.162873 18 H 0.161986 19 O -0.576600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021644 2 C -0.035646 3 C 0.069101 4 C 0.031968 5 C 0.001061 6 C -0.007747 11 S 1.145706 12 O -0.570556 13 C -0.013868 16 C -0.065065 19 O -0.576600 APT charges: 1 1 C -0.123522 2 C -0.188126 3 C 0.069101 4 C 0.031968 5 C -0.149577 6 C -0.155888 7 H 0.145166 8 H 0.152480 9 H 0.150638 10 H 0.148141 11 S 1.145706 12 O -0.570556 13 C -0.330074 14 H 0.159001 15 H 0.157205 16 C -0.389923 17 H 0.162873 18 H 0.161986 19 O -0.576600 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021644 2 C -0.035646 3 C 0.069101 4 C 0.031968 5 C 0.001061 6 C -0.007747 11 S 1.145706 12 O -0.570556 13 C -0.013868 16 C -0.065065 19 O -0.576600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1786 Y= 0.1587 Z= -1.4936 Tot= 1.9092 N-N= 3.220083249596D+02 E-N=-5.727526661992D+02 KE=-3.406293250110D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.250 13.843 114.526 -39.663 -1.430 43.586 This type of calculation cannot be archived. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 15:44:15 2017.