Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7680. 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 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_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 0.21847 -1.28202 1.58593 C 0.27012 0.09819 1.45659 C -0.90251 -1.39268 -0.53558 C -0.39253 -2.05594 0.57798 H 0.74933 -1.78221 2.39649 H -0.3277 -3.13819 0.60149 H -1.19411 -1.94269 -1.4324 H 0.8204 0.70073 2.17993 C -1.41957 -0.00533 -0.39015 C -0.77697 0.79991 0.68211 C -2.40509 0.44383 -1.17917 C -1.1193 2.06716 0.9581 H -2.86015 -0.14773 -1.96066 H -2.82552 1.43719 -1.10008 H -1.88305 2.61126 0.42313 H -0.6503 2.65215 1.73546 S 1.62002 0.12422 -0.43773 O 0.79563 -0.81496 -1.21465 O 1.88125 1.51286 -0.63216 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 0.218465 -1.282023 1.585925 2 6 0 0.270119 0.098194 1.456593 3 6 0 -0.902505 -1.392676 -0.535580 4 6 0 -0.392534 -2.055944 0.577979 5 1 0 0.749330 -1.782207 2.396493 6 1 0 -0.327701 -3.138189 0.601487 7 1 0 -1.194105 -1.942692 -1.432402 8 1 0 0.820396 0.700728 2.179926 9 6 0 -1.419566 -0.005333 -0.390150 10 6 0 -0.776973 0.799908 0.682112 11 6 0 -2.405093 0.443828 -1.179170 12 6 0 -1.119304 2.067160 0.958097 13 1 0 -2.860152 -0.147733 -1.960656 14 1 0 -2.825523 1.437186 -1.100078 15 1 0 -1.883050 2.611259 0.423133 16 1 0 -0.650296 2.652151 1.735459 17 16 0 1.620023 0.124222 -0.437732 18 8 0 0.795633 -0.814955 -1.214653 19 8 0 1.881252 1.512864 -0.632158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387225 0.000000 3 C 2.401999 2.750726 0.000000 4 C 1.410046 2.418963 1.392842 0.000000 5 H 1.090423 2.156145 3.387823 2.164666 0.000000 6 H 2.170891 3.400407 2.161050 1.084440 2.494139 7 H 3.397372 3.828245 1.091713 2.167250 4.296875 8 H 2.155565 1.090441 3.837278 3.411257 2.493375 9 C 2.866698 2.505237 1.487690 2.489392 3.953071 10 C 2.478349 1.479400 2.511166 2.883492 3.454855 11 C 4.184181 3.771401 2.458602 3.658801 5.262222 12 C 3.660713 2.460858 3.774724 4.203888 4.514244 13 H 4.831432 4.640762 2.722702 4.021825 5.889364 14 H 4.886161 4.232312 3.467676 4.575726 5.947275 15 H 4.574505 3.466940 4.232268 4.901877 5.488726 16 H 4.031728 2.729034 4.645627 4.855137 4.696749 17 S 2.834974 2.326238 2.945115 3.136109 3.524969 18 O 2.897329 2.871509 1.917961 2.483007 3.738729 19 O 3.936514 2.993313 4.025021 4.401241 4.616434 6 7 8 9 10 6 H 0.000000 7 H 2.513279 0.000000 8 H 4.306609 4.908645 0.000000 9 C 3.462701 2.211443 3.481557 0.000000 10 C 3.964461 3.488126 2.192002 1.486972 0.000000 11 C 4.507454 2.688140 4.664044 1.339986 2.498387 12 C 5.277259 4.668939 2.668790 2.490613 1.341375 13 H 4.681956 2.505323 5.604528 2.135897 3.495981 14 H 5.483475 3.767697 4.959186 2.135784 2.789065 15 H 5.958781 4.965493 3.747675 2.778993 2.138099 16 H 5.909145 5.607464 2.483654 3.488870 2.134570 17 S 3.939154 3.630540 2.797123 3.042721 2.730603 18 O 3.155576 2.297447 3.717671 2.498479 2.945945 19 O 5.294681 4.694580 3.113326 3.641276 3.049881 11 12 13 14 15 11 C 0.000000 12 C 2.975965 0.000000 13 H 1.080622 4.056528 0.000000 14 H 1.081562 2.746659 1.803819 0.000000 15 H 2.745480 1.079601 3.774813 2.141699 0.000000 16 H 4.055991 1.080035 5.136544 3.774655 1.800987 17 S 4.105294 3.636930 4.739749 4.682463 4.381548 18 O 3.439541 4.085880 3.790313 4.265916 4.647217 19 O 4.451383 3.440856 5.196480 4.730582 4.060798 16 17 18 19 16 H 0.000000 17 S 4.033303 0.000000 18 O 4.776473 1.471489 0.000000 19 O 3.648605 1.426313 2.633745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953616 1.1016907 0.9365540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5577540195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953544530142E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.39D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16843 -1.10718 -1.07133 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74853 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60118 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42617 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02236 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13395 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863397 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833277 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832229 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021855 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930362 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319862 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358003 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843407 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841056 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838989 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830087 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610843 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612442 Mulliken charges: 1 1 C -0.005642 2 C -0.345792 3 C 0.122732 4 C -0.339789 5 H 0.136603 6 H 0.166723 7 H 0.143174 8 H 0.167771 9 C -0.021855 10 C 0.069638 11 C -0.319862 12 C -0.358003 13 H 0.156593 14 H 0.161125 15 H 0.158944 16 H 0.161011 17 S 1.169913 18 O -0.610843 19 O -0.612442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130961 2 C -0.178020 3 C 0.265905 4 C -0.173066 9 C -0.021855 10 C 0.069638 11 C -0.002143 12 C -0.038048 17 S 1.169913 18 O -0.610843 19 O -0.612442 APT charges: 1 1 C -0.005642 2 C -0.345792 3 C 0.122732 4 C -0.339789 5 H 0.136603 6 H 0.166723 7 H 0.143174 8 H 0.167771 9 C -0.021855 10 C 0.069638 11 C -0.319862 12 C -0.358003 13 H 0.156593 14 H 0.161125 15 H 0.158944 16 H 0.161011 17 S 1.169913 18 O -0.610843 19 O -0.612442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130961 2 C -0.178020 3 C 0.265905 4 C -0.173066 9 C -0.021855 10 C 0.069638 11 C -0.002143 12 C -0.038048 17 S 1.169913 18 O -0.610843 19 O -0.612442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6120 Y= -1.0782 Z= 1.4834 Tot= 1.9333 N-N= 3.495577540195D+02 E-N=-6.274496331064D+02 KE=-3.453935434873D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.691 17.843 123.343 17.775 5.525 75.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001831 -0.000012267 -0.000004519 2 6 0.000001894 -0.000009286 0.000016511 3 6 -0.000015718 0.000005297 0.000004885 4 6 0.000010416 0.000001052 0.000002281 5 1 -0.000001333 -0.000000619 0.000000908 6 1 -0.000001261 0.000000339 0.000002860 7 1 -0.000002535 -0.000004826 0.000003189 8 1 -0.000001242 0.000001053 0.000000891 9 6 0.000003113 -0.000002712 -0.000003754 10 6 0.000002307 0.000000945 -0.000007942 11 6 -0.000002566 0.000000276 0.000003127 12 6 0.000001956 0.000001541 -0.000001673 13 1 0.000000285 0.000000053 -0.000000392 14 1 0.000000057 -0.000000290 -0.000000025 15 1 0.000000068 0.000000000 -0.000000080 16 1 0.000000498 0.000000027 -0.000000387 17 16 -0.000035037 0.000017450 0.000031220 18 8 0.000018446 -0.000004863 -0.000028792 19 8 0.000022483 0.000006831 -0.000018307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035037 RMS 0.000010018 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 0.3052 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 0.171657 -1.276056 1.605159 2 6 0 0.209391 0.097813 1.488505 3 6 0 -0.974269 -1.400248 -0.505957 4 6 0 -0.444212 -2.054661 0.591143 5 1 0 0.712993 -1.783129 2.404634 6 1 0 -0.360784 -3.136244 0.614300 7 1 0 -1.258185 -1.944562 -1.408088 8 1 0 0.766825 0.703932 2.203530 9 6 0 -1.468550 -0.004925 -0.372326 10 6 0 -0.825410 0.801308 0.698992 11 6 0 -2.452057 0.447228 -1.162931 12 6 0 -1.166573 2.069335 0.973830 13 1 0 -2.909770 -0.145124 -1.942259 14 1 0 -2.867438 1.442770 -1.088149 15 1 0 -1.928276 2.614262 0.436447 16 1 0 -0.698938 2.654123 1.752273 17 16 0 1.575811 0.127510 -0.427738 18 8 0 0.766944 -0.805663 -1.205294 19 8 0 1.835682 1.515671 -0.615114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379329 0.000000 3 C 2.405282 2.760999 0.000000 4 C 1.419066 2.421900 1.383056 0.000000 5 H 1.090563 2.151941 3.385998 2.168318 0.000000 6 H 2.173844 3.398302 2.155230 1.085043 2.487813 7 H 3.401618 3.836056 1.091204 2.161388 4.295166 8 H 2.152353 1.090584 3.847116 3.417051 2.495758 9 C 2.866444 2.507735 1.486304 2.485751 3.953814 10 C 2.476029 1.479544 2.514142 2.883314 3.457631 11 C 4.185201 3.772997 2.455330 3.656182 5.264936 12 C 3.658015 2.458671 3.776871 4.204235 4.519009 13 H 4.833050 4.643094 2.717438 4.017889 5.890920 14 H 4.886923 4.232603 3.464937 4.574282 5.951927 15 H 4.572764 3.465394 4.232558 4.901552 5.494279 16 H 4.028136 2.725684 4.649014 4.856516 4.701949 17 S 2.841534 2.353714 2.973730 3.143323 3.523822 18 O 2.911062 2.895459 1.968356 2.500816 3.740311 19 O 3.936029 3.013362 4.050965 4.404570 4.611007 6 7 8 9 10 6 H 0.000000 7 H 2.513063 0.000000 8 H 4.306287 4.915178 0.000000 9 C 3.464929 2.208902 3.483449 0.000000 10 C 3.965774 3.488106 2.192791 1.487065 0.000000 11 C 4.513672 2.684416 4.664779 1.340442 2.497621 12 C 5.279830 4.668328 2.667305 2.491160 1.341573 13 H 4.688296 2.500210 5.605873 2.135757 3.495210 14 H 5.490811 3.763784 4.958720 2.136611 2.788408 15 H 5.962967 4.963286 3.746400 2.779497 2.138234 16 H 5.910810 5.607899 2.480996 3.489521 2.135022 17 S 3.935522 3.645010 2.812524 3.047744 2.736675 18 O 3.164538 2.332244 3.728131 2.516436 2.957068 19 O 5.289256 4.708931 3.121879 3.645423 3.052638 11 12 13 14 15 11 C 0.000000 12 C 2.974802 0.000000 13 H 1.080617 4.055383 0.000000 14 H 1.081312 2.745411 1.803525 0.000000 15 H 2.743791 1.079776 3.773033 2.139816 0.000000 16 H 4.054901 1.080108 5.135476 3.773296 1.801182 17 S 4.106878 3.640844 4.742208 4.680652 4.382850 18 O 3.454490 4.093004 3.807579 4.275266 4.653537 19 O 4.452682 3.441630 5.199891 4.727410 4.059564 16 17 18 19 16 H 0.000000 17 S 4.038651 0.000000 18 O 4.781854 1.459339 0.000000 19 O 3.650328 1.424652 2.622804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930088 1.0959016 0.9334622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2243367876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.090401 0.004402 0.031441 Rot= 1.000000 -0.000007 -0.000038 -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) = 0.917521976521E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.95D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118875 -0.000066537 0.000390751 2 6 -0.002209071 0.000019589 0.002529458 3 6 -0.004104703 -0.001284846 0.001787454 4 6 -0.000344037 -0.000390079 0.000036167 5 1 0.000105955 -0.000004178 -0.000157931 6 1 0.000173783 0.000069477 -0.000052041 7 1 -0.000371356 -0.000115155 0.000155633 8 1 -0.000142490 0.000002212 0.000144286 9 6 -0.000419031 -0.000424656 0.000258775 10 6 -0.000182888 -0.000198470 0.000157081 11 6 0.000220904 0.000201035 -0.000053949 12 6 0.000131387 -0.000051894 -0.000196674 13 1 -0.000031372 0.000006497 0.000037555 14 1 0.000115181 0.000046371 -0.000090449 15 1 0.000055265 0.000015046 -0.000063762 16 1 -0.000014603 -0.000008592 0.000004354 17 16 0.002239550 0.001018775 -0.002690724 18 8 0.004034522 0.000938341 -0.002305698 19 8 0.000624129 0.000227062 0.000109714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104703 RMS 0.001113175 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 = 0.000006790 at pt 18 Maximum DWI gradient std dev = 0.039279670 at pt 21 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.30498 # 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 0.172655 -1.273805 1.607803 2 6 0 0.196134 0.095533 1.503585 3 6 0 -0.997826 -1.409318 -0.493361 4 6 0 -0.447410 -2.056116 0.588994 5 1 0 0.723317 -1.786007 2.397417 6 1 0 -0.347986 -3.136748 0.610951 7 1 0 -1.280022 -1.950516 -1.397469 8 1 0 0.757793 0.704283 2.213149 9 6 0 -1.470817 -0.007202 -0.370373 10 6 0 -0.826879 0.799977 0.699968 11 6 0 -2.451007 0.448677 -1.163545 12 6 0 -1.165878 2.069269 0.972515 13 1 0 -2.911945 -0.144435 -1.940393 14 1 0 -2.859736 1.447125 -1.094301 15 1 0 -1.924414 2.615525 0.431703 16 1 0 -0.699756 2.653816 1.752144 17 16 0 1.580338 0.129092 -0.434256 18 8 0 0.785707 -0.800332 -1.214629 19 8 0 1.838581 1.516953 -0.614667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373499 0.000000 3 C 2.409000 2.770905 0.000000 4 C 1.426346 2.424917 1.375790 0.000000 5 H 1.090445 2.148733 3.385385 2.171165 0.000000 6 H 2.176083 3.397132 2.150770 1.085418 2.482671 7 H 3.405858 3.844668 1.090844 2.156485 4.294367 8 H 2.149805 1.090650 3.856774 3.422016 2.497336 9 C 2.866786 2.510179 1.484849 2.483101 3.954622 10 C 2.474632 1.479391 2.516792 2.883327 3.460023 11 C 4.186994 3.774342 2.452147 3.655103 5.267884 12 C 3.656694 2.456165 3.778572 4.205007 4.523557 13 H 4.835279 4.645291 2.712504 4.015750 5.892918 14 H 4.888785 4.232512 3.462239 4.574439 5.956803 15 H 4.572505 3.463526 4.232454 4.902092 5.499818 16 H 4.025934 2.721986 4.651903 4.857989 4.706755 17 S 2.849508 2.381675 3.002853 3.151814 3.524267 18 O 2.926796 2.922133 2.017940 2.520044 3.744640 19 O 3.937387 3.033984 4.077129 4.409237 4.607170 6 7 8 9 10 6 H 0.000000 7 H 2.511889 0.000000 8 H 4.306194 4.923130 0.000000 9 C 3.466670 2.206309 3.485326 0.000000 10 C 3.966745 3.488523 2.193185 1.487220 0.000000 11 C 4.519602 2.679935 4.665169 1.340791 2.496775 12 C 5.282262 4.667818 2.665121 2.491600 1.341755 13 H 4.694377 2.493966 5.607068 2.135567 3.494412 14 H 5.498059 3.759171 4.957575 2.137343 2.787598 15 H 5.967068 4.960831 3.744413 2.779887 2.138402 16 H 5.912418 5.608623 2.477428 3.490076 2.135405 17 S 3.934031 3.665270 2.831286 3.054865 2.744311 18 O 3.174404 2.371411 3.743570 2.536479 2.971044 19 O 5.285844 4.728828 3.134498 3.651691 3.057286 11 12 13 14 15 11 C 0.000000 12 C 2.973320 0.000000 13 H 1.080619 4.053920 0.000000 14 H 1.081088 2.743710 1.803236 0.000000 15 H 2.741779 1.079930 3.770867 2.137446 0.000000 16 H 4.053488 1.080179 5.134084 3.771454 1.801338 17 S 4.109226 3.644859 4.745931 4.678367 4.383551 18 O 3.469719 4.102060 3.824860 4.284249 4.660820 19 O 4.454554 3.442525 5.204350 4.723252 4.057324 16 17 18 19 16 H 0.000000 17 S 4.043934 0.000000 18 O 4.789518 1.450603 0.000000 19 O 3.652041 1.423165 2.615016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899387 1.0894452 0.9298160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8277246569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= 0.000010 -0.000033 -0.000002 Rot= 1.000000 0.000009 -0.000028 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827594186489E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166201 0.000108872 0.000587450 2 6 -0.003549823 -0.000282120 0.003940282 3 6 -0.006249784 -0.002123788 0.003076283 4 6 -0.000614243 -0.000483477 -0.000073051 5 1 0.000193916 -0.000033436 -0.000194028 6 1 0.000264149 0.000049850 -0.000076527 7 1 -0.000585251 -0.000176310 0.000251474 8 1 -0.000245073 0.000003916 0.000250329 9 6 -0.000788635 -0.000665110 0.000567974 10 6 -0.000455542 -0.000386867 0.000373270 11 6 0.000337361 0.000401979 -0.000156019 12 6 0.000192173 -0.000031477 -0.000383226 13 1 -0.000051877 0.000020577 0.000049676 14 1 0.000196935 0.000087569 -0.000151447 15 1 0.000101697 0.000029157 -0.000113887 16 1 -0.000021918 -0.000009543 -0.000003491 17 16 0.003594894 0.001445566 -0.004557505 18 8 0.006462087 0.001544074 -0.003607432 19 8 0.001052732 0.000500570 0.000219876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006462087 RMS 0.001775913 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 = 0.000005543 at pt 14 Maximum DWI gradient std dev = 0.025481802 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 0.60994 # 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 0.173512 -1.272285 1.610312 2 6 0 0.182692 0.093399 1.518374 3 6 0 -1.020805 -1.417800 -0.480965 4 6 0 -0.450254 -2.057676 0.587658 5 1 0 0.732969 -1.788619 2.390859 6 1 0 -0.336427 -3.137284 0.607923 7 1 0 -1.304854 -1.957400 -1.385192 8 1 0 0.746663 0.704260 2.224372 9 6 0 -1.473875 -0.009659 -0.367857 10 6 0 -0.829007 0.798389 0.701516 11 6 0 -2.449850 0.450375 -1.164330 12 6 0 -1.165188 2.069286 0.970946 13 1 0 -2.914257 -0.143359 -1.938636 14 1 0 -2.850984 1.452099 -1.101236 15 1 0 -1.919857 2.617131 0.426103 16 1 0 -0.700598 2.653623 1.751735 17 16 0 1.585389 0.130934 -0.440919 18 8 0 0.804107 -0.795832 -1.224700 19 8 0 1.841693 1.518677 -0.614006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368806 0.000000 3 C 2.412676 2.780195 0.000000 4 C 1.432391 2.427752 1.370009 0.000000 5 H 1.090343 2.146166 3.385351 2.173463 0.000000 6 H 2.177852 3.396427 2.147248 1.085780 2.478178 7 H 3.409984 3.853474 1.090632 2.152332 4.294155 8 H 2.147627 1.090709 3.865996 3.426329 2.498470 9 C 2.867274 2.512509 1.483552 2.480964 3.955423 10 C 2.473589 1.479122 2.519234 2.883318 3.462118 11 C 4.189060 3.775528 2.449334 3.654883 5.270939 12 C 3.656091 2.453688 3.780035 4.205931 4.527978 13 H 4.837750 4.647372 2.708167 4.014733 5.895224 14 H 4.891046 4.232210 3.459857 4.575411 5.961686 15 H 4.572975 3.461646 4.232227 4.903026 5.505306 16 H 4.024528 2.718346 4.654457 4.859433 4.711381 17 S 2.858316 2.409937 3.031902 3.160986 3.525659 18 O 2.943120 2.949805 2.066468 2.539748 3.750061 19 O 3.939529 3.054627 4.102986 4.414445 4.603987 6 7 8 9 10 6 H 0.000000 7 H 2.510475 0.000000 8 H 4.306210 4.931744 0.000000 9 C 3.468136 2.203913 3.487136 0.000000 10 C 3.967482 3.489291 2.193327 1.487399 0.000000 11 C 4.525343 2.675290 4.665346 1.341092 2.495922 12 C 5.284600 4.667450 2.662620 2.491926 1.341935 13 H 4.700399 2.487413 5.608157 2.135398 3.493646 14 H 5.505147 3.754441 4.956005 2.137992 2.786690 15 H 5.971064 4.958362 3.742082 2.780162 2.138605 16 H 5.914011 5.609543 2.473453 3.490516 2.135730 17 S 3.933789 3.688671 2.852357 3.063364 2.753173 18 O 3.184607 2.413030 3.761605 2.557626 2.986455 19 O 5.283492 4.751694 3.149406 3.659152 3.063013 11 12 13 14 15 11 C 0.000000 12 C 2.971639 0.000000 13 H 1.080622 4.052247 0.000000 14 H 1.080898 2.741672 1.802978 0.000000 15 H 2.739563 1.080053 3.768439 2.134728 0.000000 16 H 4.051867 1.080243 5.132469 3.769252 1.801450 17 S 4.111997 3.649143 4.750285 4.675778 4.384022 18 O 3.484956 4.111920 3.842091 4.292800 4.668346 19 O 4.456621 3.443338 5.209230 4.718373 4.054342 16 17 18 19 16 H 0.000000 17 S 4.049374 0.000000 18 O 4.798130 1.443471 0.000000 19 O 3.653502 1.421788 2.608924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866017 1.0826898 0.9258765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4058115922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.707458512437E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000177713 0.000041292 0.000679508 2 6 -0.004268902 -0.000449356 0.004579919 3 6 -0.007167243 -0.002414296 0.003708077 4 6 -0.000674117 -0.000562598 0.000025883 5 1 0.000219786 -0.000042556 -0.000192854 6 1 0.000276282 0.000037384 -0.000078600 7 1 -0.000751104 -0.000221707 0.000349505 8 1 -0.000344541 -0.000005525 0.000337592 9 6 -0.001187960 -0.000829216 0.000880887 10 6 -0.000787138 -0.000550147 0.000633417 11 6 0.000419923 0.000576457 -0.000254260 12 6 0.000226332 0.000004631 -0.000553909 13 1 -0.000063796 0.000037736 0.000051189 14 1 0.000261907 0.000121043 -0.000199409 15 1 0.000141553 0.000043616 -0.000159491 16 1 -0.000024514 -0.000005973 -0.000015783 17 16 0.004590683 0.001866749 -0.005555036 18 8 0.007571208 0.001539970 -0.004562514 19 8 0.001383928 0.000812495 0.000325876 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571208 RMS 0.002122042 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 = 0.000003912 at pt 67 Maximum DWI gradient std dev = 0.014383727 at pt 24 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.91493 # 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 0.174246 -1.271490 1.612711 2 6 0 0.169116 0.091265 1.532765 3 6 0 -1.042965 -1.425648 -0.468715 4 6 0 -0.452731 -2.059337 0.587090 5 1 0 0.741776 -1.790983 2.385153 6 1 0 -0.326391 -3.137910 0.605339 7 1 0 -1.332448 -1.965136 -1.371148 8 1 0 0.733353 0.703770 2.237191 9 6 0 -1.477812 -0.012290 -0.364700 10 6 0 -0.831919 0.796507 0.703720 11 6 0 -2.448575 0.452357 -1.165311 12 6 0 -1.164478 2.069410 0.969060 13 1 0 -2.916578 -0.141766 -1.937151 14 1 0 -2.841160 1.457701 -1.108929 15 1 0 -1.914544 2.619089 0.419534 16 1 0 -0.701352 2.653647 1.750868 17 16 0 1.590864 0.133052 -0.447710 18 8 0 0.822127 -0.792183 -1.235505 19 8 0 1.845128 1.520866 -0.613172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365108 0.000000 3 C 2.416133 2.788563 0.000000 4 C 1.437255 2.430244 1.365526 0.000000 5 H 1.090243 2.144146 3.385754 2.175291 0.000000 6 H 2.179211 3.396059 2.144507 1.086101 2.474456 7 H 3.413896 3.862149 1.090520 2.148830 4.294477 8 H 2.145747 1.090753 3.874487 3.429926 2.499151 9 C 2.867932 2.514651 1.482395 2.479334 3.956263 10 C 2.472902 1.478767 2.521333 2.883268 3.463934 11 C 4.191449 3.776547 2.447017 3.655531 5.274155 12 C 3.656239 2.451386 3.781190 4.207022 4.532301 13 H 4.840557 4.649315 2.704642 4.014899 5.897948 14 H 4.893719 4.231720 3.457902 4.577186 5.966572 15 H 4.574202 3.459887 4.231848 4.904350 5.510756 16 H 4.023986 2.714974 4.656597 4.860906 4.715895 17 S 2.867905 2.438318 3.060562 3.170751 3.528169 18 O 2.960036 2.978291 2.113720 2.559842 3.756757 19 O 3.942544 3.075357 4.128425 4.420254 4.601705 6 7 8 9 10 6 H 0.000000 7 H 2.508795 0.000000 8 H 4.306333 4.940719 0.000000 9 C 3.469330 2.201745 3.488814 0.000000 10 C 3.967982 3.490313 2.193218 1.487566 0.000000 11 C 4.530881 2.670652 4.665285 1.341363 2.495054 12 C 5.286858 4.667157 2.659866 2.492101 1.342118 13 H 4.706401 2.480828 5.609105 2.135279 3.492902 14 H 5.512026 3.749772 4.953995 2.138567 2.785664 15 H 5.974931 4.955856 3.739476 2.780272 2.138842 16 H 5.915654 5.610564 2.469191 3.490807 2.136009 17 S 3.934968 3.714955 2.875715 3.073237 2.763302 18 O 3.195346 2.456911 3.782244 2.579971 3.003397 19 O 5.282468 4.777419 3.166742 3.668002 3.070094 11 12 13 14 15 11 C 0.000000 12 C 2.969732 0.000000 13 H 1.080623 4.050336 0.000000 14 H 1.080749 2.739250 1.802758 0.000000 15 H 2.737088 1.080151 3.765682 2.131581 0.000000 16 H 4.050008 1.080297 5.130599 3.766630 1.801521 17 S 4.115091 3.653577 4.755102 4.672766 4.384105 18 O 3.500185 4.122550 3.859179 4.300892 4.676035 19 O 4.458975 3.444138 5.214510 4.712861 4.050643 16 17 18 19 16 H 0.000000 17 S 4.054799 0.000000 18 O 4.807614 1.437928 0.000000 19 O 3.654646 1.420583 2.604616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830147 1.0756748 0.9216589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9600415991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000105 -0.000029 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 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) = 0.573319118075E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 0.000164092 -0.000074138 0.000700225 2 6 -0.004551842 -0.000579900 0.004711405 3 6 -0.007275833 -0.002411205 0.003955990 4 6 -0.000653215 -0.000594927 0.000160738 5 1 0.000215703 -0.000043628 -0.000171714 6 1 0.000251040 0.000023822 -0.000070142 7 1 -0.000847692 -0.000244343 0.000425869 8 1 -0.000418806 -0.000019410 0.000395490 9 6 -0.001539906 -0.000918236 0.001148829 10 6 -0.001108734 -0.000674025 0.000886609 11 6 0.000480030 0.000707424 -0.000338341 12 6 0.000243610 0.000043644 -0.000694969 13 1 -0.000064570 0.000056101 0.000042738 14 1 0.000306052 0.000139834 -0.000228676 15 1 0.000170882 0.000053246 -0.000193834 16 1 -0.000021536 0.000001548 -0.000032000 17 16 0.005150453 0.002137207 -0.006055803 18 8 0.007894267 0.001339258 -0.005064161 19 8 0.001606006 0.001057725 0.000421747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894267 RMS 0.002257399 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 = 0.000002577 at pt 45 Maximum DWI gradient std dev = 0.009809531 at pt 47 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 1.21994 # 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 0.174865 -1.271289 1.615009 2 6 0 0.155485 0.089030 1.546689 3 6 0 -1.064198 -1.432899 -0.456555 4 6 0 -0.454919 -2.061069 0.587153 5 1 0 0.749772 -1.793125 2.380254 6 1 0 -0.317838 -3.138650 0.603201 7 1 0 -1.362083 -1.973466 -1.355555 8 1 0 0.718195 0.702804 2.251286 9 6 0 -1.482597 -0.015060 -0.360912 10 6 0 -0.835633 0.794349 0.706584 11 6 0 -2.447168 0.454591 -1.166488 12 6 0 -1.163743 2.069641 0.966864 13 1 0 -2.918701 -0.139611 -1.936112 14 1 0 -2.830435 1.463775 -1.117196 15 1 0 -1.908581 2.621310 0.412089 16 1 0 -0.701901 2.653967 1.749425 17 16 0 1.596661 0.135389 -0.454674 18 8 0 0.839802 -0.789226 -1.246812 19 8 0 1.848866 1.523439 -0.612155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362171 0.000000 3 C 2.419250 2.795868 0.000000 4 C 1.441135 2.432330 1.362036 0.000000 5 H 1.090151 2.142548 3.386404 2.176761 0.000000 6 H 2.180263 3.395897 2.142364 1.086384 2.471466 7 H 3.417530 3.870390 1.090481 2.145864 4.295197 8 H 2.144085 1.090788 3.882081 3.432860 2.499458 9 C 2.868720 2.516563 1.481374 2.478124 3.957143 10 C 2.472489 1.478366 2.523047 2.883161 3.465502 11 C 4.194096 3.777402 2.445246 3.656891 5.277502 12 C 3.657017 2.449363 3.782038 4.208251 4.536537 13 H 4.843687 4.651107 2.702011 4.016103 5.901086 14 H 4.896667 4.231067 3.456408 4.579563 5.971384 15 H 4.576034 3.458342 4.231327 4.905960 5.516135 16 H 4.024229 2.712032 4.658334 4.862452 4.720374 17 S 2.878165 2.466696 3.088640 3.181008 3.531742 18 O 2.977339 3.007204 2.159637 2.580177 3.764509 19 O 3.946270 3.096075 4.153322 4.426563 4.600230 6 7 8 9 10 6 H 0.000000 7 H 2.506955 0.000000 8 H 4.306543 4.949674 0.000000 9 C 3.470301 2.199816 3.490329 0.000000 10 C 3.968285 3.491470 2.192913 1.487701 0.000000 11 C 4.536213 2.666199 4.665009 1.341612 2.494169 12 C 5.289055 4.666871 2.657004 2.492115 1.342301 13 H 4.712413 2.474496 5.609899 2.135219 3.492176 14 H 5.518625 3.745330 4.951618 2.139062 2.784518 15 H 5.978639 4.953301 3.736745 2.780187 2.139095 16 H 5.917410 5.611584 2.464868 3.490948 2.136254 17 S 3.937479 3.743397 2.901014 3.084356 2.774671 18 O 3.206629 2.502507 3.804949 2.603399 3.021679 19 O 5.282686 4.805328 3.186088 3.678145 3.078502 11 12 13 14 15 11 C 0.000000 12 C 2.967618 0.000000 13 H 1.080620 4.048202 0.000000 14 H 1.080636 2.736465 1.802570 0.000000 15 H 2.734346 1.080230 3.762588 2.128007 0.000000 16 H 4.047933 1.080341 5.128495 3.763606 1.801558 17 S 4.118388 3.658132 4.760123 4.669339 4.383811 18 O 3.515353 4.133724 3.876013 4.308532 4.683729 19 O 4.461573 3.444917 5.219989 4.706855 4.046332 16 17 18 19 16 H 0.000000 17 S 4.060132 0.000000 18 O 4.817662 1.433608 0.000000 19 O 3.655348 1.419538 2.601811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792701 1.0684802 0.9172188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4980068761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000149 -0.000025 0.000067 Rot= 1.000000 0.000038 -0.000002 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) = 0.435430797421E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.91D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135941 -0.000185353 0.000682278 2 6 -0.004556946 -0.000677663 0.004554600 3 6 -0.006951053 -0.002262567 0.003970851 4 6 -0.000605481 -0.000597364 0.000284526 5 1 0.000197690 -0.000040753 -0.000145086 6 1 0.000211784 0.000012113 -0.000057754 7 1 -0.000881789 -0.000246847 0.000477057 8 1 -0.000463865 -0.000034133 0.000423415 9 6 -0.001810928 -0.000950344 0.001351607 10 6 -0.001381220 -0.000754224 0.001100690 11 6 0.000525074 0.000786952 -0.000401858 12 6 0.000251866 0.000077183 -0.000797978 13 1 -0.000055631 0.000072414 0.000027229 14 1 0.000329793 0.000145840 -0.000240764 15 1 0.000188727 0.000057194 -0.000215262 16 1 -0.000013818 0.000011127 -0.000049851 17 16 0.005370567 0.002277783 -0.006246438 18 8 0.007773505 0.001097268 -0.005219069 19 8 0.001735784 0.001211372 0.000501805 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773505 RMS 0.002265163 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= -0.0004302595 Current lowest Hessian eigenvalue = 0.0000523331 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001592 at pt 45 Maximum DWI gradient std dev = 0.007480266 at pt 47 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.52498 # 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 0.175364 -1.271559 1.617226 2 6 0 0.141863 0.086642 1.560123 3 6 0 -1.084507 -1.439612 -0.444450 4 6 0 -0.456910 -2.062854 0.587728 5 1 0 0.757045 -1.795077 2.376055 6 1 0 -0.310627 -3.139507 0.601472 7 1 0 -1.393003 -1.982124 -1.338696 8 1 0 0.701603 0.701379 2.266291 9 6 0 -1.488162 -0.017940 -0.356535 10 6 0 -0.840123 0.791949 0.710078 11 6 0 -2.445617 0.457021 -1.167851 12 6 0 -1.162975 2.069971 0.964385 13 1 0 -2.920422 -0.136909 -1.935657 14 1 0 -2.819023 1.470133 -1.125835 15 1 0 -1.902105 2.623689 0.403918 16 1 0 -0.702133 2.654636 1.747331 17 16 0 1.602693 0.137903 -0.461838 18 8 0 0.857185 -0.786806 -1.258440 19 8 0 1.852881 1.526305 -0.610956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359814 0.000000 3 C 2.421987 2.802097 0.000000 4 C 1.444224 2.434012 1.359301 0.000000 5 H 1.090067 2.141275 3.387169 2.177959 0.000000 6 H 2.181094 3.395850 2.140674 1.086632 2.469121 7 H 3.420841 3.877984 1.090489 2.143338 4.296169 8 H 2.142592 1.090818 3.888721 3.435217 2.499483 9 C 2.869601 2.518233 1.480479 2.477253 3.958057 10 C 2.472286 1.477948 2.524385 2.883005 3.466861 11 C 4.196925 3.778104 2.444001 3.658794 5.280933 12 C 3.658302 2.447672 3.782611 4.209589 4.540692 13 H 4.847091 4.652745 2.700244 4.018161 5.904586 14 H 4.899756 4.230279 3.455350 4.582343 5.976043 15 H 4.578313 3.457054 4.230675 4.907755 5.521403 16 H 4.025163 2.709606 4.659718 4.864105 4.724874 17 S 2.889006 2.494990 3.116071 3.191689 3.536265 18 O 2.994882 3.036263 2.204292 2.600669 3.773088 19 O 3.950556 3.116695 4.177635 4.433287 4.599420 6 7 8 9 10 6 H 0.000000 7 H 2.505060 0.000000 8 H 4.306813 4.958276 0.000000 9 C 3.471101 2.198116 3.491663 0.000000 10 C 3.968438 3.492654 2.192469 1.487796 0.000000 11 C 4.541331 2.662069 4.664551 1.341842 2.493272 12 C 5.291206 4.666538 2.654177 2.491977 1.342478 13 H 4.718437 2.468641 5.610540 2.135216 3.491466 14 H 5.524891 3.741246 4.948971 2.139480 2.783264 15 H 5.982161 4.950698 3.734034 2.779900 2.139349 16 H 5.919320 5.612522 2.460692 3.490953 2.136478 17 S 3.941172 3.773273 2.927825 3.096572 2.787205 18 O 3.218425 2.549230 3.829181 2.627782 3.041115 19 O 5.283989 4.834712 3.206944 3.689443 3.088151 11 12 13 14 15 11 C 0.000000 12 C 2.965335 0.000000 13 H 1.080610 4.045885 0.000000 14 H 1.080553 2.733372 1.802409 0.000000 15 H 2.731358 1.080297 3.759186 2.124047 0.000000 16 H 4.045680 1.080375 5.126200 3.760233 1.801568 17 S 4.121784 3.662775 4.765105 4.665544 4.383181 18 O 3.530412 4.145259 3.892467 4.315769 4.691331 19 O 4.464368 3.445672 5.225469 4.700526 4.041552 16 17 18 19 16 H 0.000000 17 S 4.065291 0.000000 18 O 4.828006 1.430189 0.000000 19 O 3.655508 1.418623 2.600216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754463 1.0611672 0.9126044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0259765775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 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) = 0.299830165210E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.97D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098188 -0.000268071 0.000646025 2 6 -0.004396232 -0.000744017 0.004254529 3 6 -0.006433742 -0.002058487 0.003853248 4 6 -0.000562359 -0.000581048 0.000378498 5 1 0.000175368 -0.000036316 -0.000120088 6 1 0.000171432 0.000003094 -0.000045334 7 1 -0.000868538 -0.000235172 0.000503806 8 1 -0.000482068 -0.000047196 0.000426691 9 6 -0.001992589 -0.000942113 0.001485137 10 6 -0.001585300 -0.000792589 0.001260399 11 6 0.000557984 0.000815202 -0.000442652 12 6 0.000255409 0.000100387 -0.000859624 13 1 -0.000040074 0.000084319 0.000008440 14 1 0.000336296 0.000141839 -0.000239331 15 1 0.000196132 0.000056120 -0.000224411 16 1 -0.000003079 0.000020674 -0.000066871 17 16 0.005354646 0.002319970 -0.006238658 18 8 0.007425674 0.000882639 -0.005141922 19 8 0.001792850 0.001280764 0.000562118 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425674 RMS 0.002200057 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 = 0.000000933 at pt 45 Maximum DWI gradient std dev = 0.005968702 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83002 # 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 0.175728 -1.272190 1.619376 2 6 0 0.128305 0.084091 1.573073 3 6 0 -1.103971 -1.445862 -0.432377 4 6 0 -0.458802 -2.064677 0.588718 5 1 0 0.763699 -1.796866 2.372422 6 1 0 -0.304583 -3.140470 0.600101 7 1 0 -1.424552 -1.990888 -1.320870 8 1 0 0.683998 0.699535 2.281858 9 6 0 -1.494417 -0.020898 -0.351628 10 6 0 -0.845327 0.789351 0.714149 11 6 0 -2.443916 0.459570 -1.169378 12 6 0 -1.162166 2.070384 0.961672 13 1 0 -2.921578 -0.133737 -1.935868 14 1 0 -2.807144 1.476588 -1.134664 15 1 0 -1.895263 2.626129 0.395208 16 1 0 -0.701955 2.655664 1.744563 17 16 0 1.608896 0.140558 -0.469209 18 8 0 0.874337 -0.784783 -1.270260 19 8 0 1.857142 1.529381 -0.609582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357899 0.000000 3 C 2.424352 2.807327 0.000000 4 C 1.446693 2.435334 1.357133 0.000000 5 H 1.089987 2.140253 3.387962 2.178952 0.000000 6 H 2.181763 3.395858 2.139329 1.086850 2.467310 7 H 3.423809 3.884817 1.090526 2.141178 4.297266 8 H 2.141242 1.090845 3.894436 3.437089 2.499314 9 C 2.870535 2.519667 1.479692 2.476648 3.958989 10 C 2.472234 1.477532 2.525390 2.882813 3.468047 11 C 4.199842 3.778669 2.443214 3.661066 5.284377 12 C 3.659964 2.446321 3.782954 4.211003 4.544754 13 H 4.850685 4.654235 2.699232 4.020862 5.908353 14 H 4.902860 4.229391 3.454666 4.585337 5.980474 15 H 4.580882 3.456031 4.229910 4.909636 5.526512 16 H 4.026666 2.707717 4.660815 4.865874 4.729416 17 S 2.900347 2.523144 3.142886 3.202756 3.541587 18 O 3.012576 3.065297 2.247839 2.621295 3.782286 19 O 3.955276 3.137152 4.201388 4.440357 4.599118 6 7 8 9 10 6 H 0.000000 7 H 2.503198 0.000000 8 H 4.307114 4.966287 0.000000 9 C 3.471775 2.196627 3.492816 0.000000 10 C 3.968489 3.493785 2.191942 1.487852 0.000000 11 C 4.546217 2.658345 4.663953 1.342056 2.492372 12 C 5.293314 4.666130 2.651498 2.491708 1.342646 13 H 4.724431 2.463396 5.611037 2.135261 3.490775 14 H 5.530772 3.737596 4.946161 2.139828 2.781929 15 H 5.985474 4.948063 3.731461 2.779423 2.139589 16 H 5.921391 5.613330 2.456826 3.490845 2.136687 17 S 3.945880 3.803971 2.955717 3.109733 2.800800 18 O 3.230691 2.596563 3.854474 2.652998 3.061540 19 O 5.286198 4.864950 3.228829 3.701736 3.098911 11 12 13 14 15 11 C 0.000000 12 C 2.962934 0.000000 13 H 1.080594 4.043442 0.000000 14 H 1.080493 2.730049 1.802269 0.000000 15 H 2.728172 1.080354 3.755543 2.119782 0.000000 16 H 4.043304 1.080401 5.123775 3.756593 1.801559 17 S 4.125202 3.667483 4.769856 4.661460 4.382283 18 O 3.545335 4.157023 3.908436 4.322671 4.698807 19 O 4.467322 3.446410 5.230790 4.694045 4.036458 16 17 18 19 16 H 0.000000 17 S 4.070206 0.000000 18 O 4.838443 1.427416 0.000000 19 O 3.655063 1.417801 2.599568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716074 1.0537770 0.9078547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5486495181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000196 -0.000017 0.000084 Rot= 1.000000 0.000052 0.000013 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) = 0.169882590336E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052687 -0.000318077 0.000602303 2 6 -0.004143238 -0.000779646 0.003896538 3 6 -0.005859754 -0.001845307 0.003663610 4 6 -0.000536834 -0.000553033 0.000442579 5 1 0.000153011 -0.000031387 -0.000099370 6 1 0.000135188 -0.000003103 -0.000034409 7 1 -0.000824601 -0.000215530 0.000509887 8 1 -0.000479100 -0.000057366 0.000412606 9 6 -0.002091582 -0.000907221 0.001555549 10 6 -0.001716848 -0.000795383 0.001362835 11 6 0.000578883 0.000797992 -0.000461539 12 6 0.000255830 0.000111343 -0.000881134 13 1 -0.000021531 0.000090642 -0.000010042 14 1 0.000329838 0.000131002 -0.000228782 15 1 0.000195171 0.000051515 -0.000223255 16 1 0.000008724 0.000028497 -0.000080886 17 16 0.005192174 0.002294914 -0.006097538 18 8 0.006976304 0.000713717 -0.004930166 19 8 0.001795680 0.001286432 0.000601214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976304 RMS 0.002095656 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 = 0.000000515 at pt 34 Maximum DWI gradient std dev = 0.005105170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 2.13509 # 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 0.175930 -1.273085 1.621475 2 6 0 0.114855 0.081387 1.585562 3 6 0 -1.122702 -1.451721 -0.420325 4 6 0 -0.460695 -2.066526 0.590053 5 1 0 0.769820 -1.798513 2.369225 6 1 0 -0.299547 -3.141518 0.599043 7 1 0 -1.456225 -1.999594 -1.302344 8 1 0 0.665750 0.697319 2.297697 9 6 0 -1.501264 -0.023909 -0.346260 10 6 0 -0.851162 0.786604 0.718730 11 6 0 -2.442072 0.462156 -1.171039 12 6 0 -1.161313 2.070855 0.958787 13 1 0 -2.922074 -0.130221 -1.936758 14 1 0 -2.794995 1.482971 -1.143539 15 1 0 -1.888190 2.628545 0.386155 16 1 0 -0.701312 2.657022 1.741162 17 16 0 1.615229 0.143332 -0.476776 18 8 0 0.891327 -0.783044 -1.282203 19 8 0 1.861619 1.532603 -0.608050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356324 0.000000 3 C 2.426377 2.811681 0.000000 4 C 1.448680 2.436356 1.355397 0.000000 5 H 1.089913 2.139423 3.388731 2.179783 0.000000 6 H 2.182312 3.395890 2.138249 1.087040 2.465919 7 H 3.426436 3.890858 1.090577 2.139328 4.298387 8 H 2.140021 1.090868 3.899305 3.438570 2.499024 9 C 2.871481 2.520885 1.479000 2.476237 3.959912 10 C 2.472284 1.477131 2.526120 2.882599 3.469085 11 C 4.202753 3.779115 2.442793 3.663541 5.287755 12 C 3.661872 2.445288 3.783118 4.212452 4.548694 13 H 4.854358 4.655583 2.698828 4.023983 5.912257 14 H 4.905869 4.228434 3.454276 4.588380 5.984610 15 H 4.583593 3.455253 4.229060 4.911518 5.531403 16 H 4.028601 2.706333 4.661692 4.867737 4.733971 17 S 2.912126 2.551117 3.169172 3.214197 3.547563 18 O 3.030392 3.094224 2.290475 2.642089 3.791948 19 O 3.960330 3.157396 4.224642 4.447733 4.599187 6 7 8 9 10 6 H 0.000000 7 H 2.501433 0.000000 8 H 4.307423 4.973571 0.000000 9 C 3.472349 2.195325 3.493799 0.000000 10 C 3.968469 3.494816 2.191376 1.487874 0.000000 11 C 4.550832 2.655061 4.663260 1.342252 2.491484 12 C 5.295364 4.665645 2.649045 2.491335 1.342803 13 H 4.730312 2.458811 5.611409 2.135343 3.490109 14 H 5.536222 3.734405 4.943290 2.140113 2.780551 15 H 5.988550 4.945431 3.729107 2.778787 2.139808 16 H 5.923590 5.613991 2.453371 3.490651 2.136887 17 S 3.951455 3.835039 2.984311 3.123705 2.815336 18 O 3.243404 2.644126 3.880469 2.678948 3.082822 19 O 5.289151 4.895564 3.251334 3.714868 3.110633 11 12 13 14 15 11 C 0.000000 12 C 2.960476 0.000000 13 H 1.080573 4.040940 0.000000 14 H 1.080451 2.726592 1.802147 0.000000 15 H 2.724863 1.080406 3.751750 2.115325 0.000000 16 H 4.040866 1.080418 5.121289 3.752786 1.801537 17 S 4.128601 3.672243 4.774254 4.657176 4.381196 18 O 3.560116 4.168945 3.923856 4.329321 4.706173 19 O 4.470411 3.447145 5.235854 4.687565 4.031203 16 17 18 19 16 H 0.000000 17 S 4.074832 0.000000 18 O 4.848844 1.425103 0.000000 19 O 3.654002 1.417044 2.599648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678029 1.0463312 0.9029985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0691585156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000020 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) = 0.473332671447E-03 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.87D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.000000522 -0.000339527 0.000556968 2 6 -0.003843947 -0.000787704 0.003526406 3 6 -0.005296354 -0.001643653 0.003437651 4 6 -0.000531875 -0.000517611 0.000483193 5 1 0.000131978 -0.000026457 -0.000083041 6 1 0.000104044 -0.000006905 -0.000025074 7 1 -0.000763869 -0.000192642 0.000500344 8 1 -0.000461183 -0.000064317 0.000387756 9 6 -0.002121146 -0.000855823 0.001573130 10 6 -0.001781316 -0.000770672 0.001412181 11 6 0.000586670 0.000744501 -0.000460980 12 6 0.000252963 0.000110351 -0.000866740 13 1 -0.000003182 0.000091312 -0.000025594 14 1 0.000314596 0.000116072 -0.000213034 15 1 0.000188157 0.000044926 -0.000214199 16 1 0.000019868 0.000033569 -0.000090586 17 16 0.004948824 0.002225798 -0.005864949 18 8 0.006495685 0.000589145 -0.004653040 19 8 0.001759564 0.001249635 0.000619608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495685 RMS 0.001971858 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 = 0.000000256 at pt 34 Maximum DWI gradient std dev = 0.004732512 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 2.44016 # 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 0.175932 -1.274165 1.623537 2 6 0 0.101550 0.078559 1.597616 3 6 0 -1.140819 -1.457257 -0.408294 4 6 0 -0.462691 -2.068386 0.591686 5 1 0 0.775460 -1.800029 2.366363 6 1 0 -0.295415 -3.142629 0.598277 7 1 0 -1.487680 -2.008138 -1.283338 8 1 0 0.647167 0.694783 2.313582 9 6 0 -1.508605 -0.026951 -0.340503 10 6 0 -0.857531 0.783757 0.723739 11 6 0 -2.440104 0.464691 -1.172801 12 6 0 -1.160420 2.071355 0.955806 13 1 0 -2.921884 -0.126514 -1.938273 14 1 0 -2.782743 1.489140 -1.152366 15 1 0 -1.881005 2.630876 0.376952 16 1 0 -0.700192 2.658644 1.737220 17 16 0 1.621671 0.146205 -0.484518 18 8 0 0.908225 -0.781494 -1.294245 19 8 0 1.866282 1.535923 -0.606383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355016 0.000000 3 C 2.428104 2.815295 0.000000 4 C 1.450291 2.437138 1.353992 0.000000 5 H 1.089843 2.138743 3.389445 2.180484 0.000000 6 H 2.182769 3.395926 2.137375 1.087208 2.464847 7 H 3.428737 3.896133 1.090635 2.137742 4.299467 8 H 2.138921 1.090888 3.903431 3.439741 2.498667 9 C 2.872396 2.521911 1.478390 2.475958 3.960793 10 C 2.472393 1.476754 2.526637 2.882370 3.469989 11 C 4.205564 3.779459 2.442641 3.666068 5.290982 12 C 3.663906 2.444529 3.783154 4.213890 4.552463 13 H 4.857989 4.656793 2.698871 4.027305 5.916155 14 H 4.908691 4.227444 3.454101 4.591334 5.988397 15 H 4.586317 3.454687 4.228157 4.913327 5.536016 16 H 4.030820 2.705387 4.662405 4.869648 4.738474 17 S 2.924297 2.578881 3.195036 3.226019 3.554072 18 O 3.048349 3.123023 2.332412 2.663126 3.801985 19 O 3.965655 3.177388 4.247472 4.455393 4.599531 6 7 8 9 10 6 H 0.000000 7 H 2.499807 0.000000 8 H 4.307721 4.980079 0.000000 9 C 3.472836 2.194192 3.494627 0.000000 10 C 3.968403 3.495729 2.190806 1.487870 0.000000 11 C 4.555125 2.652210 4.662516 1.342431 2.490623 12 C 5.297328 4.665097 2.646862 2.490891 1.342946 13 H 4.735966 2.454871 5.611678 2.135449 3.489478 14 H 5.541194 3.731661 4.940454 2.140346 2.779169 15 H 5.991363 4.942845 3.727015 2.778033 2.140002 16 H 5.925859 5.614514 2.450371 3.490399 2.137078 17 S 3.957789 3.866183 3.013298 3.138368 2.830689 18 O 3.256585 2.691678 3.906912 2.705554 3.104861 19 O 5.292729 4.926225 3.274134 3.728690 3.123161 11 12 13 14 15 11 C 0.000000 12 C 2.958027 0.000000 13 H 1.080548 4.038450 0.000000 14 H 1.080423 2.723104 1.802040 0.000000 15 H 2.721522 1.080453 3.747919 2.110807 0.000000 16 H 4.038434 1.080429 5.118816 3.748929 1.801505 17 S 4.131971 3.677059 4.778251 4.652780 4.380007 18 O 3.574777 4.181000 3.938719 4.335798 4.713488 19 O 4.473626 3.447905 5.240627 4.681209 4.025920 16 17 18 19 16 H 0.000000 17 S 4.079157 0.000000 18 O 4.859150 1.423127 0.000000 19 O 3.652365 1.416333 2.600278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640706 1.0388365 0.8980549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5893556113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000204 -0.000015 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670336336952E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000057010 -0.000339427 0.000513721 2 6 -0.003526350 -0.000773100 0.003166527 3 6 -0.004771940 -0.001460629 0.003196359 4 6 -0.000545593 -0.000477995 0.000507969 5 1 0.000112361 -0.000021800 -0.000070168 6 1 0.000077266 -0.000008974 -0.000016827 7 1 -0.000696141 -0.000169449 0.000480097 8 1 -0.000433647 -0.000068239 0.000357064 9 6 -0.002095909 -0.000794969 0.001548784 10 6 -0.001788883 -0.000726589 0.001415990 11 6 0.000580255 0.000665192 -0.000444154 12 6 0.000245778 0.000099196 -0.000822489 13 1 0.000012692 0.000087074 -0.000036776 14 1 0.000293990 0.000099131 -0.000194978 15 1 0.000177115 0.000037557 -0.000199559 16 1 0.000029126 0.000035563 -0.000095474 17 16 0.004668511 0.002128391 -0.005571092 18 8 0.006022053 0.000501914 -0.004354270 19 8 0.001696327 0.001187153 0.000619276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022053 RMS 0.001840349 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 = 0.000000099 at pt 33 Maximum DWI gradient std dev = 0.004682977 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.74524 # 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 0.175688 -1.275366 1.625578 2 6 0 0.088427 0.075640 1.609255 3 6 0 -1.158432 -1.462521 -0.396285 4 6 0 -0.464889 -2.070245 0.593593 5 1 0 0.780626 -1.801426 2.363767 6 1 0 -0.292139 -3.143783 0.597810 7 1 0 -1.518696 -2.016459 -1.264025 8 1 0 0.628499 0.691982 2.329336 9 6 0 -1.516347 -0.030002 -0.334429 10 6 0 -0.864335 0.780854 0.729094 11 6 0 -2.438043 0.467096 -1.174624 12 6 0 -1.159498 2.071854 0.952807 13 1 0 -2.921051 -0.122783 -1.940308 14 1 0 -2.770520 1.494983 -1.161087 15 1 0 -1.873809 2.633080 0.367781 16 1 0 -0.698618 2.660442 1.732867 17 16 0 1.628217 0.149162 -0.492409 18 8 0 0.925107 -0.780055 -1.306398 19 8 0 1.871105 1.539306 -0.604607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353919 0.000000 3 C 2.429574 2.818294 0.000000 4 C 1.451608 2.437735 1.352844 0.000000 5 H 1.089777 2.138179 3.390087 2.181075 0.000000 6 H 2.183152 3.395959 2.136663 1.087357 2.464012 7 H 3.430738 3.900700 1.090693 2.136387 4.300465 8 H 2.137936 1.090904 3.906919 3.440669 2.498282 9 C 2.873246 2.522769 1.477850 2.475759 3.961603 10 C 2.472524 1.476403 2.526995 2.882132 3.470768 11 C 4.208193 3.779717 2.442670 3.668518 5.293981 12 C 3.665955 2.443995 3.783102 4.215270 4.556006 13 H 4.861458 4.657866 2.699210 4.030632 5.919909 14 H 4.911260 4.226453 3.454068 4.594093 5.991791 15 H 4.588948 3.454291 4.227235 4.915010 5.540292 16 H 4.033175 2.704795 4.662997 4.871547 4.742833 17 S 2.936833 2.606405 3.220586 3.238250 3.561032 18 O 3.066504 3.151710 2.373858 2.684520 3.812373 19 O 3.971214 3.197099 4.269948 4.463341 4.600096 6 7 8 9 10 6 H 0.000000 7 H 2.498346 0.000000 8 H 4.307999 4.985814 0.000000 9 C 3.473239 2.193209 3.495321 0.000000 10 C 3.968303 3.496523 2.190257 1.487847 0.000000 11 C 4.559043 2.649761 4.661758 1.342593 2.489807 12 C 5.299170 4.664512 2.644960 2.490405 1.343074 13 H 4.741272 2.451523 5.611863 2.135567 3.488889 14 H 5.545651 3.729328 4.937732 2.140536 2.777824 15 H 5.993892 4.940355 3.725199 2.777208 2.140169 16 H 5.928120 5.614917 2.447825 3.490112 2.137258 17 S 3.964825 3.897227 3.042422 3.153624 2.846739 18 O 3.270307 2.739100 3.933628 2.732765 3.127582 19 O 5.296863 4.956718 3.296976 3.743068 3.136342 11 12 13 14 15 11 C 0.000000 12 C 2.955653 0.000000 13 H 1.080521 4.036039 0.000000 14 H 1.080406 2.719691 1.801946 0.000000 15 H 2.718246 1.080496 3.744165 2.106370 0.000000 16 H 4.036071 1.080435 5.116421 3.745136 1.801467 17 S 4.135332 3.681949 4.781863 4.648361 4.378809 18 O 3.589363 4.193205 3.953073 4.342186 4.720837 19 O 4.476976 3.448725 5.245131 4.675075 4.020730 16 17 18 19 16 H 0.000000 17 S 4.083202 0.000000 18 O 4.869356 1.421403 0.000000 19 O 3.650234 1.415656 2.601318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604388 1.0312879 0.8930349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1101365242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 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) = -0.172999959540E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000118274 -0.000325071 0.000475171 2 6 -0.003207120 -0.000741284 0.002826646 3 6 -0.004294999 -0.001297032 0.002952058 4 6 -0.000574173 -0.000436971 0.000523602 5 1 0.000093924 -0.000017619 -0.000059586 6 1 0.000053775 -0.000009987 -0.000009084 7 1 -0.000627534 -0.000147506 0.000453188 8 1 -0.000400493 -0.000069544 0.000323794 9 6 -0.002029507 -0.000729448 0.001492597 10 6 -0.001751231 -0.000670359 0.001383000 11 6 0.000559313 0.000570316 -0.000414433 12 6 0.000233039 0.000080386 -0.000755266 13 1 0.000024787 0.000079111 -0.000043225 14 1 0.000270499 0.000081652 -0.000176412 15 1 0.000163553 0.000030261 -0.000181328 16 1 0.000035810 0.000034724 -0.000095742 17 16 0.004378812 0.002013291 -0.005239129 18 8 0.005574877 0.000444263 -0.004058905 19 8 0.001614943 0.001110817 0.000603055 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574877 RMS 0.001708028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814025 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.05033 # 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 0.175148 -1.276639 1.627622 2 6 0 0.075517 0.072662 1.620489 3 6 0 -1.175631 -1.467558 -0.384304 4 6 0 -0.467384 -2.072096 0.595771 5 1 0 0.785296 -1.802714 2.361410 6 1 0 -0.289728 -3.144972 0.597680 7 1 0 -1.549143 -2.024525 -1.244542 8 1 0 0.609952 0.688967 2.344814 9 6 0 -1.524403 -0.033045 -0.328111 10 6 0 -0.871479 0.777934 0.734710 11 6 0 -2.435933 0.469298 -1.176465 12 6 0 -1.158570 2.072320 0.949871 13 1 0 -2.919668 -0.119185 -1.942727 14 1 0 -2.758441 1.500412 -1.169666 15 1 0 -1.866695 2.635131 0.358806 16 1 0 -0.696648 2.662315 1.728254 17 16 0 1.634874 0.152188 -0.500419 18 8 0 0.942054 -0.778661 -1.318693 19 8 0 1.876063 1.542729 -0.602751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352993 0.000000 3 C 2.430824 2.820789 0.000000 4 C 1.452692 2.438191 1.351898 0.000000 5 H 1.089715 2.137705 3.390651 2.181571 0.000000 6 H 2.183474 3.395985 2.136080 1.087488 2.463347 7 H 3.432468 3.904627 1.090748 2.135232 4.301359 8 H 2.137060 1.090916 3.909859 3.441405 2.497897 9 C 2.874003 2.523482 1.477372 2.475596 3.962317 10 C 2.472649 1.476081 2.527239 2.881886 3.471426 11 C 4.210576 3.779902 2.442804 3.670789 5.296689 12 C 3.667926 2.443631 3.782995 4.216551 4.559270 13 H 4.864666 4.658804 2.699714 4.033799 5.923396 14 H 4.913530 4.225489 3.454118 4.596577 5.994765 15 H 4.591401 3.454024 4.226327 4.916524 5.544181 16 H 4.035532 2.704469 4.663495 4.873369 4.746949 17 S 2.949729 2.633661 3.245920 3.250932 3.568401 18 O 3.084947 3.180319 2.415006 2.706411 3.823142 19 O 3.976998 3.216498 4.292131 4.471594 4.600870 6 7 8 9 10 6 H 0.000000 7 H 2.497060 0.000000 8 H 4.308247 4.990812 0.000000 9 C 3.473558 2.192361 3.495898 0.000000 10 C 3.968174 3.497204 2.189747 1.487812 0.000000 11 C 4.562536 2.647675 4.661017 1.342736 2.489049 12 C 5.300855 4.663918 2.643332 2.489906 1.343187 13 H 4.746119 2.448698 5.611982 2.135689 3.488347 14 H 5.549563 3.727357 4.935189 2.140691 2.776553 15 H 5.996122 4.938011 3.723650 2.776361 2.140313 16 H 5.930293 5.615223 2.445702 3.489811 2.137426 17 S 3.972553 3.928073 3.071473 3.169390 2.863373 18 O 3.284692 2.786348 3.960493 2.760545 3.150929 19 O 5.301531 4.986906 3.319652 3.757880 3.150032 11 12 13 14 15 11 C 0.000000 12 C 2.953412 0.000000 13 H 1.080494 4.033768 0.000000 14 H 1.080395 2.716451 1.801863 0.000000 15 H 2.715129 1.080535 3.740596 2.102148 0.000000 16 H 4.033836 1.080438 5.114163 3.741517 1.801426 17 S 4.138727 3.686947 4.785159 4.644009 4.377700 18 O 3.603946 4.205603 3.967017 4.348569 4.728325 19 O 4.480481 3.449652 5.249431 4.669241 4.015741 16 17 18 19 16 H 0.000000 17 S 4.087018 0.000000 18 O 4.879503 1.419877 0.000000 19 O 3.647725 1.415008 2.602652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569280 1.0236731 0.8879426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6317149525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270680635936E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.85D-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 -0.000181460 -0.000302893 0.000443111 2 6 -0.002895983 -0.000697349 0.002510191 3 6 -0.003864846 -0.001151138 0.002711890 4 6 -0.000613260 -0.000396975 0.000535218 5 1 0.000076458 -0.000014060 -0.000050362 6 1 0.000032695 -0.000010508 -0.000001424 7 1 -0.000561451 -0.000127476 0.000422559 8 1 -0.000364487 -0.000068682 0.000289971 9 6 -0.001933654 -0.000662574 0.001413443 10 6 -0.001679712 -0.000607934 0.001321937 11 6 0.000524536 0.000468945 -0.000375067 12 6 0.000213770 0.000056676 -0.000672070 13 1 0.000032649 0.000068743 -0.000045347 14 1 0.000245765 0.000064646 -0.000158286 15 1 0.000148499 0.000023512 -0.000161101 16 1 0.000039697 0.000031647 -0.000092043 17 16 0.004095923 0.001887764 -0.004887235 18 8 0.005162606 0.000409197 -0.003779542 19 8 0.001522255 0.001028460 0.000574158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162606 RMS 0.001579006 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026830 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.35541 # 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 0.174259 -1.277951 1.629699 2 6 0 0.062858 0.069658 1.631320 3 6 0 -1.192487 -1.472397 -0.372364 4 6 0 -0.470271 -2.073933 0.598234 5 1 0 0.789417 -1.803904 2.359293 6 1 0 -0.288231 -3.146195 0.597950 7 1 0 -1.578934 -2.032317 -1.224997 8 1 0 0.591707 0.685789 2.359890 9 6 0 -1.532692 -0.036062 -0.321618 10 6 0 -0.878869 0.775030 0.740504 11 6 0 -2.433830 0.471241 -1.178282 12 6 0 -1.157667 2.072724 0.947076 13 1 0 -2.917866 -0.115855 -1.945380 14 1 0 -2.746605 1.505366 -1.178074 15 1 0 -1.859751 2.637012 0.350177 16 1 0 -0.694366 2.664168 1.723539 17 16 0 1.641655 0.155270 -0.508523 18 8 0 0.959145 -0.777254 -1.331175 19 8 0 1.881134 1.546175 -0.600845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352206 0.000000 3 C 2.431884 2.822866 0.000000 4 C 1.453590 2.438539 1.351112 0.000000 5 H 1.089657 2.137303 3.391134 2.181984 0.000000 6 H 2.183744 3.396002 2.135601 1.087605 2.462803 7 H 3.433954 3.907982 1.090796 2.134254 4.302138 8 H 2.136286 1.090924 3.912331 3.441990 2.497531 9 C 2.874650 2.524069 1.476947 2.475437 3.962921 10 C 2.472747 1.475789 2.527402 2.881630 3.471967 11 C 4.212666 3.780024 2.442983 3.672804 5.299060 12 C 3.669745 2.443389 3.782859 4.217698 4.562208 13 H 4.867535 4.659605 2.700281 4.036678 5.926522 14 H 4.915474 4.224575 3.454203 4.598734 5.997306 15 H 4.593616 3.453848 4.225464 4.917845 5.547646 16 H 4.037774 2.704325 4.663915 4.875052 4.750732 17 S 2.962999 2.660613 3.271116 3.264122 3.576176 18 O 3.103791 3.208889 2.456026 2.728961 3.834367 19 O 3.983018 3.235551 4.314061 4.480187 4.601879 6 7 8 9 10 6 H 0.000000 7 H 2.495952 0.000000 8 H 4.308460 4.995118 0.000000 9 C 3.473791 2.191635 3.496374 0.000000 10 C 3.968021 3.497783 2.189285 1.487770 0.000000 11 C 4.565572 2.645908 4.660318 1.342862 2.488359 12 C 5.302352 4.663339 2.641958 2.489419 1.343283 13 H 4.750418 2.446327 5.612049 2.135808 3.487859 14 H 5.552917 3.725702 4.932872 2.140817 2.775386 15 H 5.998046 4.935855 3.722347 2.775536 2.140435 16 H 5.932303 5.615451 2.443953 3.489513 2.137578 17 S 3.981007 3.958670 3.100264 3.185596 2.880489 18 O 3.299903 2.833426 3.987414 2.788875 3.174860 19 O 5.306750 5.016696 3.341981 3.773016 3.164095 11 12 13 14 15 11 C 0.000000 12 C 2.951353 0.000000 13 H 1.080469 4.031685 0.000000 14 H 1.080389 2.713463 1.801789 0.000000 15 H 2.712253 1.080570 3.737307 2.098258 0.000000 16 H 4.031777 1.080439 5.112088 3.738164 1.801384 17 S 4.142221 3.692101 4.788246 4.639815 4.376787 18 O 3.618618 4.218258 3.980692 4.355040 4.736067 19 O 4.484175 3.450743 5.253619 4.663778 4.011058 16 17 18 19 16 H 0.000000 17 S 4.090681 0.000000 18 O 4.889658 1.418512 0.000000 19 O 3.644978 1.414387 2.604182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2535525 1.0159760 0.8827770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1538540273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360387050756E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.90D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.84D-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 -0.000244706 -0.000277942 0.000418497 2 6 -0.002598460 -0.000645618 0.002217769 3 6 -0.003477205 -0.001020594 0.002479847 4 6 -0.000658623 -0.000359965 0.000546195 5 1 0.000059888 -0.000011227 -0.000041837 6 1 0.000013481 -0.000010946 0.000006361 7 1 -0.000499553 -0.000109545 0.000390171 8 1 -0.000327467 -0.000066072 0.000256815 9 6 -0.001818016 -0.000596698 0.001318937 10 6 -0.001584451 -0.000543913 0.001240900 11 6 0.000477600 0.000368418 -0.000329023 12 6 0.000187539 0.000030667 -0.000579447 13 1 0.000036438 0.000057214 -0.000043971 14 1 0.000220819 0.000048802 -0.000140998 15 1 0.000132609 0.000017532 -0.000140131 16 1 0.000040893 0.000027078 -0.000085273 17 16 0.003828484 0.001756982 -0.004529618 18 8 0.004787216 0.000390756 -0.003521045 19 8 0.001423514 0.000945070 0.000535850 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787216 RMS 0.001455737 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.66050 # 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 0.172966 -1.279282 1.631845 2 6 0 0.050487 0.066654 1.641737 3 6 0 -1.209044 -1.477057 -0.360479 4 6 0 -0.473638 -2.075762 0.601009 5 1 0 0.792920 -1.805014 2.357446 6 1 0 -0.287727 -3.147463 0.598702 7 1 0 -1.608008 -2.039824 -1.205490 8 1 0 0.573928 0.682503 2.374444 9 6 0 -1.541141 -0.039036 -0.315019 10 6 0 -0.886422 0.772170 0.746400 11 6 0 -2.431795 0.472883 -1.180028 12 6 0 -1.156834 2.073041 0.944495 13 1 0 -2.915796 -0.112901 -1.948117 14 1 0 -2.735108 1.509799 -1.186280 15 1 0 -1.853072 2.638709 0.342028 16 1 0 -0.691877 2.665911 1.718876 17 16 0 1.648583 0.158394 -0.516698 18 8 0 0.976455 -0.775782 -1.343892 19 8 0 1.886296 1.549633 -0.598919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351534 0.000000 3 C 2.432781 2.824595 0.000000 4 C 1.454338 2.438805 1.350456 0.000000 5 H 1.089603 2.136958 3.391539 2.182325 0.000000 6 H 2.183969 3.396006 2.135207 1.087709 2.462346 7 H 3.435224 3.910826 1.090835 2.133431 4.302802 8 H 2.135609 1.090926 3.914396 3.442454 2.497196 9 C 2.875178 2.524548 1.476571 2.475262 3.963406 10 C 2.472806 1.475527 2.527507 2.881362 3.472397 11 C 4.214439 3.780094 2.443163 3.674516 5.301069 12 C 3.671360 2.443227 3.782708 4.218685 4.564787 13 H 4.870013 4.660272 2.700837 4.039184 5.929225 14 H 4.917081 4.223728 3.454291 4.600532 5.999413 15 H 4.595554 3.453730 4.224669 4.918958 5.550664 16 H 4.039812 2.704291 4.664265 4.876548 4.754111 17 S 2.976675 2.687222 3.296231 3.277887 3.584388 18 O 3.123159 3.237452 2.497058 2.752338 3.846156 19 O 3.989307 3.254221 4.335763 4.489165 4.603176 6 7 8 9 10 6 H 0.000000 7 H 2.495018 0.000000 8 H 4.308636 4.998784 0.000000 9 C 3.473939 2.191019 3.496762 0.000000 10 C 3.967843 3.498267 2.188878 1.487724 0.000000 11 C 4.568130 2.644422 4.659677 1.342970 2.487746 12 C 5.303638 4.662794 2.640812 2.488962 1.343364 13 H 4.754114 2.444348 5.612075 2.135918 3.487426 14 H 5.555711 3.724318 4.930810 2.140921 2.774345 15 H 5.999665 4.933918 3.721262 2.774767 2.140537 16 H 5.934092 5.615617 2.442528 3.489228 2.137712 17 S 3.990251 3.988983 3.128622 3.202185 2.897996 18 O 3.316127 2.880349 4.014305 2.817741 3.199342 19 O 5.312568 5.046017 3.363794 3.788376 3.178411 11 12 13 14 15 11 C 0.000000 12 C 2.949514 0.000000 13 H 1.080445 4.029826 0.000000 14 H 1.080386 2.710791 1.801722 0.000000 15 H 2.709683 1.080600 3.734369 2.094791 0.000000 16 H 4.029930 1.080438 5.110231 3.735146 1.801340 17 S 4.145889 3.697474 4.791254 4.635879 4.376181 18 O 3.633481 4.231244 3.994261 4.361699 4.744186 19 O 4.488094 3.452060 5.257799 4.658750 4.006787 16 17 18 19 16 H 0.000000 17 S 4.094287 0.000000 18 O 4.899912 1.417283 0.000000 19 O 3.642146 1.413794 2.605830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503210 1.0081793 0.8775330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6760596011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 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) = -0.442546099151E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306213 -0.000253827 0.000401465 2 6 -0.002317649 -0.000589529 0.001948955 3 6 -0.003126966 -0.000903150 0.002257989 4 6 -0.000706332 -0.000327305 0.000558328 5 1 0.000044254 -0.000009173 -0.000033631 6 1 -0.000004116 -0.000011551 0.000014321 7 1 -0.000442500 -0.000093672 0.000357247 8 1 -0.000290646 -0.000062087 0.000225068 9 6 -0.001690328 -0.000533531 0.001215507 10 6 -0.001474015 -0.000481651 0.001147039 11 6 0.000420926 0.000274184 -0.000278953 12 6 0.000154558 0.000004588 -0.000483145 13 1 0.000036698 0.000045559 -0.000040063 14 1 0.000196295 0.000034573 -0.000124648 15 1 0.000116314 0.000012382 -0.000119368 16 1 0.000039719 0.000021746 -0.000076403 17 16 0.003580295 0.001624795 -0.004177152 18 8 0.004446937 0.000383940 -0.003283755 19 8 0.001322771 0.000863707 0.000491199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446937 RMS 0.001339642 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 3.96558 # 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 0.171213 -1.280624 1.634104 2 6 0 0.038449 0.063678 1.651719 3 6 0 -1.225325 -1.481552 -0.348674 4 6 0 -0.477569 -2.077590 0.604134 5 1 0 0.795725 -1.806068 2.355920 6 1 0 -0.288310 -3.148794 0.600029 7 1 0 -1.636301 -2.047035 -1.186119 8 1 0 0.556771 0.679159 2.388359 9 6 0 -1.549681 -0.041953 -0.308376 10 6 0 -0.894057 0.769375 0.752325 11 6 0 -2.429897 0.474195 -1.181659 12 6 0 -1.156121 2.073246 0.942190 13 1 0 -2.913620 -0.110400 -1.950798 14 1 0 -2.724044 1.513688 -1.194239 15 1 0 -1.846760 2.640211 0.334474 16 1 0 -0.689299 2.667474 1.714406 17 16 0 1.655678 0.161550 -0.524922 18 8 0 0.994051 -0.774201 -1.356888 19 8 0 1.891532 1.553094 -0.597002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350957 0.000000 3 C 2.433536 2.826027 0.000000 4 C 1.454960 2.439003 1.349904 0.000000 5 H 1.089553 2.136660 3.391870 2.182603 0.000000 6 H 2.184155 3.395998 2.134884 1.087803 2.461950 7 H 3.436299 3.913212 1.090866 2.132745 4.303354 8 H 2.135019 1.090923 3.916106 3.442816 2.496899 9 C 2.875588 2.524933 1.476237 2.475058 3.963774 10 C 2.472819 1.475292 2.527570 2.881082 3.472721 11 C 4.215885 3.780117 2.443318 3.675900 5.302707 12 C 3.672738 2.443111 3.782553 4.219497 4.566992 13 H 4.872077 4.660809 2.701333 4.041269 5.931471 14 H 4.918355 4.222958 3.454360 4.601964 6.001099 15 H 4.597195 3.453646 4.223955 4.919862 5.553231 16 H 4.041585 2.704311 4.664550 4.877823 4.757038 17 S 2.990801 2.713443 3.321298 3.292302 3.593089 18 O 3.143176 3.266027 2.538202 2.776705 3.858630 19 O 3.995909 3.272465 4.357240 4.498581 4.604836 6 7 8 9 10 6 H 0.000000 7 H 2.494249 0.000000 8 H 4.308772 5.001860 0.000000 9 C 3.474006 2.190500 3.497073 0.000000 10 C 3.967641 3.498666 2.188527 1.487677 0.000000 11 C 4.570214 2.643183 4.659102 1.343061 2.487213 12 C 5.304703 4.662295 2.639865 2.488548 1.343430 13 H 4.757184 2.442710 5.612068 2.136016 3.487049 14 H 5.557962 3.723171 4.929016 2.141005 2.773440 15 H 6.000989 4.932218 3.720368 2.774079 2.140624 16 H 5.935621 5.615732 2.441373 3.488967 2.137826 17 S 4.000373 4.018975 3.156378 3.219104 2.915812 18 O 3.333566 2.927118 4.041083 2.847128 3.224339 19 O 5.319056 5.074801 3.384928 3.803870 3.192868 11 12 13 14 15 11 C 0.000000 12 C 2.947915 0.000000 13 H 1.080423 4.028212 0.000000 14 H 1.080383 2.708471 1.801661 0.000000 15 H 2.707459 1.080625 3.731825 2.091804 0.000000 16 H 4.028317 1.080438 5.108610 3.732509 1.801297 17 S 4.149816 3.703135 4.794326 4.632303 4.376002 18 O 3.648646 4.244638 4.007899 4.368652 4.752802 19 O 4.492282 3.453673 5.262078 4.654222 4.003036 16 17 18 19 16 H 0.000000 17 S 4.097946 0.000000 18 O 4.910360 1.416174 0.000000 19 O 3.639387 1.413230 2.607528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472380 1.0002679 0.8722035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1977470146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517650571788E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.44D-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=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364291 -0.000232777 0.000391458 2 6 -0.002055326 -0.000531740 0.001703140 3 6 -0.002809377 -0.000797053 0.002047310 4 6 -0.000752844 -0.000299697 0.000572073 5 1 0.000029662 -0.000007893 -0.000025578 6 1 -0.000020141 -0.000012430 0.000022333 7 1 -0.000390432 -0.000079731 0.000324528 8 1 -0.000254865 -0.000057064 0.000195210 9 6 -0.001556652 -0.000474283 0.001108404 10 6 -0.001355384 -0.000423402 0.001046404 11 6 0.000357382 0.000189873 -0.000227190 12 6 0.000115704 -0.000019809 -0.000387892 13 1 0.000034165 0.000034557 -0.000034546 14 1 0.000172594 0.000022238 -0.000109232 15 1 0.000099934 0.000008042 -0.000099523 16 1 0.000036607 0.000016274 -0.000066342 17 16 0.003352166 0.001494124 -0.003837924 18 8 0.004137972 0.000384634 -0.003065560 19 8 0.001223126 0.000786138 0.000442926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137972 RMS 0.001231468 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616011 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.27066 # 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 0.168950 -1.281979 1.636522 2 6 0 0.026789 0.060752 1.661244 3 6 0 -1.241329 -1.485884 -0.336978 4 6 0 -0.482136 -2.079429 0.607648 5 1 0 0.797748 -1.807093 2.354777 6 1 0 -0.290080 -3.150214 0.602028 7 1 0 -1.663746 -2.053937 -1.166987 8 1 0 0.540389 0.675812 2.401524 9 6 0 -1.558248 -0.044800 -0.301748 10 6 0 -0.901704 0.766663 0.758215 11 6 0 -2.428202 0.475166 -1.183128 12 6 0 -1.155588 2.073324 0.940215 13 1 0 -2.911494 -0.108396 -1.953296 14 1 0 -2.713510 1.517024 -1.201898 15 1 0 -1.840923 2.641504 0.327614 16 1 0 -0.686757 2.668802 1.710247 17 16 0 1.662964 0.164723 -0.533180 18 8 0 1.011985 -0.772477 -1.370195 19 8 0 1.896827 1.556552 -0.595123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350462 0.000000 3 C 2.434167 2.827206 0.000000 4 C 1.455480 2.439148 1.349440 0.000000 5 H 1.089505 2.136401 3.392131 2.182826 0.000000 6 H 2.184306 3.395975 2.134620 1.087887 2.461600 7 H 3.437202 3.915189 1.090888 2.132178 4.303802 8 H 2.134511 1.090916 3.917504 3.443094 2.496645 9 C 2.875885 2.525236 1.475941 2.474820 3.964028 10 C 2.472783 1.475083 2.527599 2.880789 3.472948 11 C 4.217011 3.780102 2.443431 3.676957 5.303983 12 C 3.673867 2.443019 3.782398 4.220130 4.568823 13 H 4.873728 4.661224 2.701742 4.042918 5.933257 14 H 4.919311 4.222268 3.454397 4.603038 6.002385 15 H 4.598538 3.453578 4.223332 4.920562 5.555357 16 H 4.043061 2.704344 4.664772 4.878862 4.759497 17 S 3.005433 2.739229 3.346329 3.307441 3.602354 18 O 3.163960 3.294617 2.579518 2.802211 3.871918 19 O 4.002880 3.290236 4.378479 4.508490 4.606950 6 7 8 9 10 6 H 0.000000 7 H 2.493631 0.000000 8 H 4.308868 5.004399 0.000000 9 C 3.473997 2.190069 3.497318 0.000000 10 C 3.967418 3.498984 2.188230 1.487629 0.000000 11 C 4.571841 2.642161 4.658596 1.343137 2.486760 12 C 5.305547 4.661846 2.639091 2.488183 1.343482 13 H 4.759638 2.441370 5.612034 2.136102 3.486728 14 H 5.559701 3.722228 4.927489 2.141074 2.772675 15 H 6.002035 4.930760 3.719636 2.773488 2.140696 16 H 5.936873 5.615804 2.440443 3.488733 2.137920 17 S 4.011470 4.048600 3.183374 3.236304 2.933863 18 O 3.352413 2.973714 4.067653 2.877010 3.249813 19 O 5.326291 5.102974 3.405219 3.819416 3.207370 11 12 13 14 15 11 C 0.000000 12 C 2.946564 0.000000 13 H 1.080405 4.026849 0.000000 14 H 1.080380 2.706518 1.801606 0.000000 15 H 2.705598 1.080645 3.729695 2.089324 0.000000 16 H 4.026945 1.080438 5.107233 3.730270 1.801254 17 S 4.154088 3.709162 4.797602 4.629193 4.376372 18 O 3.664218 4.258514 4.021778 4.376009 4.762028 19 O 4.496779 3.455655 5.266558 4.650264 3.999918 16 17 18 19 16 H 0.000000 17 S 4.101775 0.000000 18 O 4.921102 1.415172 0.000000 19 O 3.636858 1.412698 2.609225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443042 0.9922307 0.8667809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7183815741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586226734947E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.40D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.60D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417399 -0.000215848 0.000387371 2 6 -0.001812617 -0.000474309 0.001479840 3 6 -0.002520501 -0.000700984 0.001848289 4 6 -0.000795010 -0.000277226 0.000586852 5 1 0.000016244 -0.000007329 -0.000017660 6 1 -0.000034506 -0.000013570 0.000030185 7 1 -0.000343256 -0.000067599 0.000292486 8 1 -0.000220759 -0.000051326 0.000167563 9 6 -0.001421656 -0.000419735 0.001001757 10 6 -0.001234082 -0.000370523 0.000943916 11 6 0.000290002 0.000117501 -0.000175770 12 6 0.000072422 -0.000041285 -0.000297338 13 1 0.000029627 0.000024721 -0.000028200 14 1 0.000149997 0.000011928 -0.000094739 15 1 0.000083765 0.000004460 -0.000081100 16 1 0.000032034 0.000011123 -0.000055857 17 16 0.003143211 0.001367239 -0.003517641 18 8 0.003855588 0.000389495 -0.002863264 19 8 0.001126896 0.000713266 0.000393312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855588 RMS 0.001131489 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005687584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 4.57573 # 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 0.166132 -1.283354 1.639148 2 6 0 0.015552 0.057895 1.670286 3 6 0 -1.257042 -1.490055 -0.325430 4 6 0 -0.487398 -2.081297 0.611594 5 1 0 0.798909 -1.808120 2.354088 6 1 0 -0.293123 -3.151752 0.604791 7 1 0 -1.690264 -2.060515 -1.148204 8 1 0 0.524918 0.672513 2.413834 9 6 0 -1.566782 -0.047567 -0.295190 10 6 0 -0.909299 0.764044 0.764011 11 6 0 -2.426777 0.475797 -1.184393 12 6 0 -1.155296 2.073261 0.938612 13 1 0 -2.909565 -0.106901 -1.955508 14 1 0 -2.703602 1.519811 -1.209191 15 1 0 -1.835673 2.642575 0.321528 16 1 0 -0.684376 2.669864 1.706497 17 16 0 1.670460 0.167903 -0.541459 18 8 0 1.030290 -0.770578 -1.383829 19 8 0 1.902168 1.559998 -0.593305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.434690 2.828166 0.000000 4 C 1.455913 2.439247 1.349048 0.000000 5 H 1.089461 2.136176 3.392332 2.183002 0.000000 6 H 2.184426 3.395937 2.134405 1.087963 2.461284 7 H 3.437953 3.916804 1.090900 2.131715 4.304154 8 H 2.134077 1.090905 3.918629 3.443301 2.496434 9 C 2.876079 2.525470 1.475679 2.474547 3.964180 10 C 2.472703 1.474900 2.527602 2.880485 3.473089 11 C 4.217840 3.780053 2.443496 3.677701 5.304920 12 C 3.674751 2.442936 3.782245 4.220590 4.570297 13 H 4.874989 4.661529 2.702056 4.044149 5.934606 14 H 4.919974 4.221657 3.454398 4.603780 6.003305 15 H 4.599595 3.453514 4.222796 4.921072 5.557069 16 H 4.044235 2.704366 4.664934 4.879667 4.761497 17 S 3.020629 2.764533 3.371315 3.323369 3.612266 18 O 3.185609 3.323204 2.621020 2.828971 3.886137 19 O 4.010277 3.307489 4.399453 4.518942 4.609613 6 7 8 9 10 6 H 0.000000 7 H 2.493150 0.000000 8 H 4.308924 5.006455 0.000000 9 C 3.473923 2.189713 3.497505 0.000000 10 C 3.967175 3.499230 2.187984 1.487583 0.000000 11 C 4.573048 2.641332 4.658158 1.343198 2.486384 12 C 5.306179 4.661448 2.638465 2.487871 1.343521 13 H 4.761515 2.440295 5.611980 2.136175 3.486459 14 H 5.560975 3.721465 4.926213 2.141128 2.772045 15 H 6.002826 4.929534 3.719044 2.772996 2.140757 16 H 5.937849 5.615836 2.439699 3.488527 2.137995 17 S 4.023637 4.077800 3.209464 3.253739 2.952084 18 O 3.372835 3.020078 4.093918 2.907347 3.275713 19 O 5.334353 5.130457 3.424520 3.834939 3.221832 11 12 13 14 15 11 C 0.000000 12 C 2.945455 0.000000 13 H 1.080389 4.025729 0.000000 14 H 1.080376 2.704925 1.801555 0.000000 15 H 2.704095 1.080659 3.727969 2.087343 0.000000 16 H 4.025809 1.080439 5.106092 3.728423 1.801213 17 S 4.158788 3.715630 4.801217 4.626656 4.377411 18 O 3.680291 4.272932 4.036056 4.383872 4.771961 19 O 4.501626 3.458078 5.271330 4.646940 3.997543 16 17 18 19 16 H 0.000000 17 S 4.105895 0.000000 18 O 4.932225 1.414267 0.000000 19 O 3.634709 1.412199 2.610878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415172 0.9840623 0.8612589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2375899645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 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) = -0.648811170265E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464203 -0.000203160 0.000387747 2 6 -0.001590327 -0.000418850 0.001278717 3 6 -0.002257294 -0.000614074 0.001661240 4 6 -0.000830127 -0.000259419 0.000601386 5 1 0.000004131 -0.000007373 -0.000009962 6 1 -0.000047063 -0.000014860 0.000037610 7 1 -0.000300770 -0.000057100 0.000261480 8 1 -0.000188853 -0.000045197 0.000142358 9 6 -0.001288892 -0.000370342 0.000898673 10 6 -0.001114378 -0.000323646 0.000843403 11 6 0.000221733 0.000057780 -0.000126462 12 6 0.000026586 -0.000059096 -0.000214080 13 1 0.000023833 0.000016329 -0.000021645 14 1 0.000128717 0.000003657 -0.000081193 15 1 0.000068117 0.000001563 -0.000064427 16 1 0.000026478 0.000006592 -0.000045552 17 16 0.002951707 0.001245842 -0.003219985 18 8 0.003594863 0.000395877 -0.002673463 19 8 0.001035741 0.000645477 0.000344154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594863 RMS 0.001039633 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005666417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 4.88080 # 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 0.162723 -1.284764 1.642029 2 6 0 0.004778 0.055124 1.678825 3 6 0 -1.272432 -1.494063 -0.314074 4 6 0 -0.493394 -2.083209 0.616004 5 1 0 0.799139 -1.809183 2.353922 6 1 0 -0.297501 -3.153433 0.608395 7 1 0 -1.715774 -2.066751 -1.129887 8 1 0 0.510479 0.669311 2.425206 9 6 0 -1.575230 -0.050244 -0.288749 10 6 0 -0.916786 0.761528 0.769669 11 6 0 -2.425679 0.476101 -1.185417 12 6 0 -1.155308 2.073052 0.937412 13 1 0 -2.907962 -0.105904 -1.957351 14 1 0 -2.694410 1.522068 -1.216048 15 1 0 -1.831115 2.643412 0.316270 16 1 0 -0.682279 2.670644 1.703231 17 16 0 1.678185 0.171076 -0.549752 18 8 0 1.048976 -0.768486 -1.397790 19 8 0 1.907546 1.563425 -0.591574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349666 0.000000 3 C 2.435121 2.828939 0.000000 4 C 1.456273 2.439310 1.348717 0.000000 5 H 1.089419 2.135979 3.392479 2.183139 0.000000 6 H 2.184521 3.395885 2.134232 1.088031 2.460995 7 H 3.438571 3.918102 1.090905 2.131342 4.304423 8 H 2.133707 1.090891 3.919517 3.443448 2.496264 9 C 2.876183 2.525644 1.475447 2.474246 3.964242 10 C 2.472582 1.474739 2.527583 2.880174 3.473156 11 C 4.218402 3.779977 2.443514 3.678166 5.305553 12 C 3.675407 2.442852 3.782095 4.220892 4.571445 13 H 4.875895 4.661734 2.702277 4.045000 5.935557 14 H 4.920378 4.221118 3.454363 4.604227 6.003899 15 H 4.600391 3.453448 4.222341 4.921411 5.558405 16 H 4.045124 2.704365 4.665039 4.880252 4.763071 17 S 3.036444 2.789317 3.396229 3.340141 3.622909 18 O 3.208190 3.351753 2.662674 2.857055 3.901386 19 O 4.018154 3.324185 4.420124 4.529977 4.612916 6 7 8 9 10 6 H 0.000000 7 H 2.492789 0.000000 8 H 4.308945 5.008086 0.000000 9 C 3.473794 2.189422 3.497641 0.000000 10 C 3.966919 3.499408 2.187783 1.487538 0.000000 11 C 4.573884 2.640672 4.657783 1.343247 2.486078 12 C 5.306621 4.661096 2.637966 2.487607 1.343549 13 H 4.762876 2.439453 5.611907 2.136236 3.486238 14 H 5.561841 3.720857 4.925164 2.141170 2.771541 15 H 6.003393 4.928521 3.718569 2.772600 2.140808 16 H 5.938568 5.615833 2.439109 3.488349 2.138050 17 S 4.036954 4.106505 3.234524 3.271363 2.970417 18 O 3.394959 3.066122 4.119774 2.938078 3.301976 19 O 5.343305 5.157170 3.442701 3.850371 3.236182 11 12 13 14 15 11 C 0.000000 12 C 2.944571 0.000000 13 H 1.080375 4.024836 0.000000 14 H 1.080371 2.703666 1.801507 0.000000 15 H 2.702925 1.080669 3.726620 2.085831 0.000000 16 H 4.024891 1.080440 5.105169 3.726941 1.801174 17 S 4.163989 3.722613 4.805288 4.624794 4.379227 18 O 3.696935 4.287934 4.050862 4.392335 4.782675 19 O 4.506857 3.461010 5.276469 4.644316 3.996015 16 17 18 19 16 H 0.000000 17 S 4.110421 0.000000 18 O 4.943804 1.413453 0.000000 19 O 3.633078 1.411734 2.612458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2388722 0.9757641 0.8556337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7552338368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000279 -0.000094 0.000171 Rot= 1.000000 0.000067 0.000024 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) = -0.705932720138E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.35D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 -0.000503597 -0.000194104 0.000390958 2 6 -0.001389048 -0.000366679 0.001099516 3 6 -0.002017428 -0.000535759 0.001486518 4 6 -0.000856039 -0.000245402 0.000613959 5 1 -0.000006576 -0.000007873 -0.000002614 6 1 -0.000057661 -0.000016132 0.000044316 7 1 -0.000262742 -0.000048124 0.000231825 8 1 -0.000159605 -0.000039002 0.000119735 9 6 -0.001161071 -0.000326195 0.000801335 10 6 -0.000999483 -0.000282846 0.000747729 11 6 0.000155279 0.000010414 -0.000080715 12 6 -0.000019702 -0.000072950 -0.000139783 13 1 0.000017433 0.000009471 -0.000015318 14 1 0.000108941 -0.000002672 -0.000068662 15 1 0.000053310 -0.000000719 -0.000049694 16 1 0.000020383 0.000002828 -0.000035841 17 16 0.002775663 0.001131231 -0.002946894 18 8 0.003351205 0.000401745 -0.002493122 19 8 0.000950738 0.000582767 0.000296752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351205 RMS 0.000955576 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005549499 at pt 71 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 5.18585 # 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 0.158701 -1.286221 1.645203 2 6 0 -0.005502 0.052452 1.686851 3 6 0 -1.287461 -1.497904 -0.302958 4 6 0 -0.500139 -2.085179 0.620899 5 1 0 0.798385 -1.810312 2.354344 6 1 0 -0.303245 -3.155280 0.612891 7 1 0 -1.740194 -2.072633 -1.112149 8 1 0 0.497157 0.666246 2.435580 9 6 0 -1.583543 -0.052825 -0.282467 10 6 0 -0.924120 0.759118 0.775149 11 6 0 -2.424956 0.476102 -1.186168 12 6 0 -1.155676 2.072693 0.936633 13 1 0 -2.906790 -0.105375 -1.958767 14 1 0 -2.686011 1.523826 -1.222404 15 1 0 -1.827340 2.644008 0.311873 16 1 0 -0.680575 2.671141 1.700502 17 16 0 1.686150 0.174232 -0.558054 18 8 0 1.068026 -0.766188 -1.412054 19 8 0 1.912953 1.566827 -0.589948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349349 0.000000 3 C 2.435473 2.829552 0.000000 4 C 1.456572 2.439342 1.348437 0.000000 5 H 1.089379 2.135807 3.392581 2.183242 0.000000 6 H 2.184593 3.395819 2.134094 1.088093 2.460729 7 H 3.439075 3.919126 1.090904 2.131044 4.304622 8 H 2.133396 1.090874 3.920204 3.443546 2.496132 9 C 2.876212 2.525769 1.475241 2.473924 3.964229 10 C 2.472430 1.474597 2.527544 2.879858 3.473162 11 C 4.218736 3.779878 2.443492 3.678393 5.305925 12 C 3.675862 2.442765 3.781946 4.221057 4.572306 13 H 4.876498 4.661857 2.702418 4.045525 5.936165 14 H 4.920562 4.220644 3.454298 4.604425 6.004217 15 H 4.600959 3.453378 4.221956 4.921602 5.559414 16 H 4.045758 2.704337 4.665093 4.880643 4.764268 17 S 3.052927 2.813558 3.421034 3.357786 3.634364 18 O 3.231737 3.380213 2.704408 2.886482 3.917735 19 O 4.026560 3.340301 4.440449 4.541620 4.616945 6 7 8 9 10 6 H 0.000000 7 H 2.492531 0.000000 8 H 4.308933 5.009350 0.000000 9 C 3.473623 2.189187 3.497736 0.000000 10 C 3.966652 3.499527 2.187622 1.487495 0.000000 11 C 4.574408 2.640157 4.657463 1.343285 2.485834 12 C 5.306897 4.660783 2.637574 2.487388 1.343567 13 H 4.763800 2.438813 5.611821 2.136288 3.486061 14 H 5.562366 3.720383 4.924312 2.141202 2.771147 15 H 6.003767 4.927690 3.718193 2.772288 2.140850 16 H 5.939062 5.615798 2.438646 3.488195 2.138088 17 S 4.051476 4.134641 3.258470 3.289132 2.988817 18 O 3.418852 3.111727 4.145123 2.969120 3.328523 19 O 5.353191 5.183035 3.459674 3.865656 3.250364 11 12 13 14 15 11 C 0.000000 12 C 2.943885 0.000000 13 H 1.080364 4.024142 0.000000 14 H 1.080366 2.702706 1.801463 0.000000 15 H 2.702053 1.080674 3.725603 2.084737 0.000000 16 H 4.024168 1.080443 5.104441 3.725786 1.801137 17 S 4.169754 3.730176 4.809914 4.623695 4.381914 18 O 3.714194 4.303536 4.066292 4.401469 4.794215 19 O 4.512496 3.464510 5.282030 4.642447 3.995421 16 17 18 19 16 H 0.000000 17 S 4.115460 0.000000 18 O 4.955889 1.412722 0.000000 19 O 3.632087 1.411304 2.613947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2363625 0.9673443 0.8499053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2714362560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000306 -0.000106 0.000195 Rot= 1.000000 0.000066 0.000022 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) = -0.758097791930E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534811 -0.000187649 0.000395386 2 6 -0.001209159 -0.000318825 0.000941896 3 6 -0.001799128 -0.000465653 0.001324505 4 6 -0.000871300 -0.000234060 0.000622817 5 1 -0.000015809 -0.000008660 0.000004217 6 1 -0.000066158 -0.000017197 0.000050031 7 1 -0.000228904 -0.000040525 0.000203823 8 1 -0.000133368 -0.000033051 0.000099758 9 6 -0.001040218 -0.000287204 0.000711191 10 6 -0.000891759 -0.000247812 0.000658933 11 6 0.000092945 -0.000025575 -0.000039668 12 6 -0.000064315 -0.000082910 -0.000075323 13 1 0.000010981 0.000004090 -0.000009535 14 1 0.000090821 -0.000007238 -0.000057221 15 1 0.000039676 -0.000002464 -0.000036964 16 1 0.000014148 -0.000000140 -0.000027004 17 16 0.002613168 0.001024254 -0.002698865 18 8 0.003120703 0.000405625 -0.002319932 19 8 0.000872486 0.000524994 0.000251956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120703 RMS 0.000878815 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005346556 at pt 71 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 5.49091 # 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 0.154057 -1.287741 1.648705 2 6 0 -0.015275 0.049887 1.694365 3 6 0 -1.302090 -1.501574 -0.292127 4 6 0 -0.507621 -2.087219 0.626286 5 1 0 0.796614 -1.811536 2.355404 6 1 0 -0.310339 -3.157306 0.618300 7 1 0 -1.763458 -2.078151 -1.095094 8 1 0 0.484996 0.663351 2.444935 9 6 0 -1.591678 -0.055306 -0.276376 10 6 0 -0.931268 0.756816 0.780427 11 6 0 -2.424646 0.475828 -1.186626 12 6 0 -1.156444 2.072189 0.936278 13 1 0 -2.906126 -0.105267 -1.959718 14 1 0 -2.678468 1.525124 -1.228202 15 1 0 -1.824412 2.644358 0.308343 16 1 0 -0.679356 2.671366 1.698340 17 16 0 1.694364 0.177362 -0.566367 18 8 0 1.087401 -0.763680 -1.426578 19 8 0 1.918386 1.570195 -0.588447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435758 2.830031 0.000000 4 C 1.456820 2.439348 1.348200 0.000000 5 H 1.089341 2.135657 3.392647 2.183319 0.000000 6 H 2.184645 3.395742 2.133986 1.088150 2.460482 7 H 3.439483 3.919920 1.090897 2.130811 4.304763 8 H 2.133134 1.090855 3.920725 3.443604 2.496034 9 C 2.876182 2.525853 1.475059 2.473590 3.964158 10 C 2.472255 1.474474 2.527490 2.879543 3.473119 11 C 4.218884 3.779763 2.443436 3.678430 5.306084 12 C 3.676151 2.442676 3.781795 4.221107 4.572928 13 H 4.876851 4.661911 2.702492 4.045785 5.936490 14 H 4.920568 4.220227 3.454208 4.604424 6.004308 15 H 4.601337 3.453305 4.221628 4.921671 5.560146 16 H 4.046179 2.704287 4.665103 4.880873 4.765147 17 S 3.070116 2.837256 3.445689 3.376312 3.646698 18 O 3.256246 3.408529 2.746113 2.917208 3.935219 19 O 4.035530 3.355832 4.460386 4.553874 4.621767 6 7 8 9 10 6 H 0.000000 7 H 2.492358 0.000000 8 H 4.308895 5.010308 0.000000 9 C 3.473425 2.188997 3.497797 0.000000 10 C 3.966382 3.499594 2.187493 1.487453 0.000000 11 C 4.574682 2.639765 4.657190 1.343315 2.485645 12 C 5.307035 4.660500 2.637270 2.487207 1.343578 13 H 4.764371 2.438347 5.611725 2.136331 3.485921 14 H 5.562621 3.720021 4.923626 2.141225 2.770847 15 H 6.003982 4.927012 3.717900 2.772048 2.140884 16 H 5.939366 5.615733 2.438287 3.488062 2.138112 17 S 4.067220 4.162142 3.281263 3.307008 3.007251 18 O 3.444510 3.156757 4.169883 3.000371 3.355265 19 O 5.364021 5.207985 3.475396 3.880747 3.264342 11 12 13 14 15 11 C 0.000000 12 C 2.943370 0.000000 13 H 1.080355 4.023618 0.000000 14 H 1.080359 2.702001 1.801422 0.000000 15 H 2.701432 1.080676 3.724869 2.084002 0.000000 16 H 4.023611 1.080446 5.103879 3.724911 1.801103 17 S 4.176128 3.738371 4.815165 4.623434 4.385541 18 O 3.732081 4.319732 4.082402 4.411320 4.806592 19 O 4.518560 3.468626 5.288051 4.641377 3.995822 16 17 18 19 16 H 0.000000 17 S 4.121103 0.000000 18 O 4.968509 1.412065 0.000000 19 O 3.631836 1.410907 2.615335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2339799 0.9588164 0.8440770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7865599163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 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) = -0.805778786741E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 -0.000557435 -0.000182588 0.000399570 2 6 -0.001050695 -0.000276036 0.000805307 3 6 -0.001601000 -0.000403441 0.001175592 4 6 -0.000875138 -0.000224241 0.000626371 5 1 -0.000023543 -0.000009554 0.000010382 6 1 -0.000072499 -0.000017890 0.000054524 7 1 -0.000198963 -0.000034165 0.000177761 8 1 -0.000110413 -0.000027608 0.000082429 9 6 -0.000927826 -0.000253058 0.000629045 10 6 -0.000792831 -0.000217978 0.000578317 11 6 0.000036583 -0.000051618 -0.000004049 12 6 -0.000105341 -0.000089328 -0.000020939 13 1 0.000004899 0.000000049 -0.000004480 14 1 0.000074487 -0.000010282 -0.000046949 15 1 0.000027489 -0.000003758 -0.000026210 16 1 0.000008116 -0.000002358 -0.000019193 17 16 0.002462579 0.000925460 -0.002475202 18 8 0.002900370 0.000406542 -0.002152487 19 8 0.000801160 0.000471853 0.000210209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900370 RMS 0.000808740 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005079733 at pt 71 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 5.79596 # 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 0.148797 -1.289332 1.652556 2 6 0 -0.024549 0.047431 1.701388 3 6 0 -1.316283 -1.505075 -0.281620 4 6 0 -0.515804 -2.089333 0.632152 5 1 0 0.793819 -1.812874 2.357138 6 1 0 -0.318723 -3.159512 0.624606 7 1 0 -1.785517 -2.083303 -1.078806 8 1 0 0.473988 0.660644 2.453288 9 6 0 -1.599607 -0.057688 -0.270499 10 6 0 -0.938210 0.754616 0.785490 11 6 0 -2.424766 0.475315 -1.186781 12 6 0 -1.157641 2.071546 0.936344 13 1 0 -2.906017 -0.105527 -1.960195 14 1 0 -2.671818 1.526007 -1.233401 15 1 0 -1.822365 2.644468 0.305660 16 1 0 -0.678691 2.671338 1.696756 17 16 0 1.702833 0.180456 -0.574695 18 8 0 1.107040 -0.760966 -1.441307 19 8 0 1.923846 1.573521 -0.587088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435988 2.830402 0.000000 4 C 1.457024 2.439336 1.348000 0.000000 5 H 1.089306 2.135526 3.392686 2.183373 0.000000 6 H 2.184681 3.395657 2.133901 1.088201 2.460254 7 H 3.439811 3.920526 1.090887 2.130631 4.304860 8 H 2.132915 1.090835 3.921113 3.443631 2.495962 9 C 2.876109 2.525906 1.474898 2.473254 3.964044 10 C 2.472066 1.474367 2.527423 2.879233 3.473040 11 C 4.218890 3.779636 2.443357 3.678324 5.306078 12 C 3.676308 2.442587 3.781643 4.221066 4.573355 13 H 4.877012 4.661915 2.702518 4.045845 5.936597 14 H 4.920442 4.219859 3.454102 4.604277 6.004227 15 H 4.601564 3.453230 4.221341 4.921643 5.560655 16 H 4.046430 2.704221 4.665074 4.880973 4.765769 17 S 3.088033 2.860437 3.470154 3.395699 3.659961 18 O 3.281675 3.436646 2.787663 2.949138 3.953834 19 O 4.045087 3.370803 4.479899 4.566721 4.627429 6 7 8 9 10 6 H 0.000000 7 H 2.492253 0.000000 8 H 4.308835 5.011018 0.000000 9 C 3.473210 2.188844 3.497830 0.000000 10 C 3.966113 3.499617 2.187392 1.487413 0.000000 11 C 4.574768 2.639474 4.656955 1.343336 2.485501 12 C 5.307065 4.660239 2.637040 2.487055 1.343581 13 H 4.764673 2.438024 5.611621 2.136368 3.485814 14 H 5.562673 3.719751 4.923071 2.141240 2.770625 15 H 6.004070 4.926452 3.717674 2.771864 2.140913 16 H 5.939520 5.615641 2.438012 3.487945 2.138125 17 S 4.084164 4.188952 3.302926 3.324960 3.025702 18 O 3.471861 3.201073 4.193996 3.031720 3.382109 19 O 5.375771 5.231971 3.489888 3.895612 3.278099 11 12 13 14 15 11 C 0.000000 12 C 2.942995 0.000000 13 H 1.080347 4.023233 0.000000 14 H 1.080353 2.701507 1.801384 0.000000 15 H 2.701018 1.080675 3.724363 2.083563 0.000000 16 H 4.023193 1.080449 5.103455 3.724266 1.801071 17 S 4.183141 3.747235 4.821089 4.624064 4.390148 18 O 3.750577 4.336488 4.099203 4.421903 4.819781 19 O 4.525054 3.473390 5.294544 4.641131 3.997251 16 17 18 19 16 H 0.000000 17 S 4.127425 0.000000 18 O 4.981665 1.411475 0.000000 19 O 3.632402 1.410542 2.616618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317153 0.9501982 0.8381556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3011425090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 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) = -0.849406149996E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 -0.000571441 -0.000177812 0.000402302 2 6 -0.000913317 -0.000238719 0.000688895 3 6 -0.001421799 -0.000348796 0.001039995 4 6 -0.000867552 -0.000214896 0.000623513 5 1 -0.000029797 -0.000010401 0.000015745 6 1 -0.000076699 -0.000018102 0.000057649 7 1 -0.000172615 -0.000028882 0.000153889 8 1 -0.000090853 -0.000022860 0.000067679 9 6 -0.000824914 -0.000223342 0.000555246 10 6 -0.000703716 -0.000192658 0.000506632 11 6 -0.000012489 -0.000069329 0.000025768 12 6 -0.000141229 -0.000092707 0.000023595 13 1 -0.000000506 -0.000002848 -0.000000245 14 1 0.000060011 -0.000012085 -0.000037882 15 1 0.000016970 -0.000004677 -0.000017341 16 1 0.000002549 -0.000003931 -0.000012467 17 16 0.002322560 0.000835053 -0.002274358 18 8 0.002688224 0.000403959 -0.001990274 19 8 0.000736613 0.000423035 0.000171660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688224 RMS 0.000744702 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004778811 at pt 71 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 6.10101 # 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 0.142942 -1.291000 1.656768 2 6 0 -0.033354 0.045082 1.707960 3 6 0 -1.330012 -1.508406 -0.271466 4 6 0 -0.524628 -2.091518 0.638469 5 1 0 0.790017 -1.814341 2.359563 6 1 0 -0.328294 -3.161888 0.631758 7 1 0 -1.806347 -2.088094 -1.063349 8 1 0 0.464071 0.658130 2.460701 9 6 0 -1.607311 -0.059972 -0.264846 10 6 0 -0.944941 0.752515 0.790340 11 6 0 -2.425323 0.474597 -1.186631 12 6 0 -1.159280 2.070776 0.936814 13 1 0 -2.906477 -0.106097 -1.960207 14 1 0 -2.666075 1.526524 -1.237982 15 1 0 -1.821196 2.644351 0.303780 16 1 0 -0.678624 2.671083 1.695745 17 16 0 1.711563 0.183509 -0.583047 18 8 0 1.126865 -0.758054 -1.456176 19 8 0 1.929335 1.576797 -0.585887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436175 2.830685 0.000000 4 C 1.457193 2.439308 1.347830 0.000000 5 H 1.089272 2.135411 3.392704 2.183411 0.000000 6 H 2.184704 3.395565 2.133836 1.088248 2.460044 7 H 3.440075 3.920981 1.090875 2.130493 4.304924 8 H 2.132731 1.090816 3.921397 3.443635 2.495913 9 C 2.876007 2.525934 1.474754 2.472925 3.963902 10 C 2.471870 1.474272 2.527346 2.878932 3.472937 11 C 4.218795 3.779505 2.443263 3.678121 5.305953 12 C 3.676365 2.442501 3.781486 4.220958 4.573632 13 H 4.877033 4.661881 2.702509 4.045765 5.936546 14 H 4.920223 4.219533 3.453985 4.604030 6.004022 15 H 4.601674 3.453157 4.221085 4.921540 5.560990 16 H 4.046554 2.704145 4.665015 4.880975 4.766192 17 S 3.106690 2.883160 3.494402 3.415904 3.674181 18 O 3.307953 3.464519 2.828924 2.982129 3.973547 19 O 4.055239 3.385267 4.498965 4.580122 4.633955 6 7 8 9 10 6 H 0.000000 7 H 2.492200 0.000000 8 H 4.308760 5.011534 0.000000 9 C 3.472991 2.188720 3.497843 0.000000 10 C 3.965848 3.499605 2.187312 1.487375 0.000000 11 C 4.574723 2.639263 4.656750 1.343352 2.485394 12 C 5.307012 4.659994 2.636868 2.486927 1.343580 13 H 4.764784 2.437817 5.611512 2.136401 3.485734 14 H 5.562585 3.719554 4.922619 2.141248 2.770465 15 H 6.004060 4.925981 3.717503 2.771722 2.140936 16 H 5.939559 5.615525 2.437805 3.487842 2.138127 17 S 4.102249 4.215040 3.323538 3.342972 3.044171 18 O 3.500767 3.244542 4.217440 3.063054 3.408964 19 O 5.388384 5.254970 3.503234 3.910235 3.291642 11 12 13 14 15 11 C 0.000000 12 C 2.942732 0.000000 13 H 1.080340 4.022959 0.000000 14 H 1.080346 2.701181 1.801347 0.000000 15 H 2.700764 1.080672 3.724034 2.083360 0.000000 16 H 4.022885 1.080451 5.103140 3.723806 1.801042 17 S 4.190808 3.756793 4.827705 4.625618 4.395747 18 O 3.769631 4.353750 4.116666 4.433203 4.833722 19 O 4.531973 3.478818 5.301506 4.641718 3.999708 16 17 18 19 16 H 0.000000 17 S 4.134479 0.000000 18 O 4.995336 1.410946 0.000000 19 O 3.633835 1.410207 2.617802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295592 0.9415091 0.8321505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8158069610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 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) = -0.889364629319E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 -0.000577187 -0.000172460 0.000402715 2 6 -0.000796216 -0.000206939 0.000591453 3 6 -0.001260387 -0.000301283 0.000917718 4 6 -0.000849184 -0.000205246 0.000613696 5 1 -0.000034641 -0.000011077 0.000020222 6 1 -0.000078850 -0.000017798 0.000059350 7 1 -0.000149525 -0.000024516 0.000132363 8 1 -0.000074662 -0.000018909 0.000055404 9 6 -0.000732024 -0.000197568 0.000489771 10 6 -0.000624886 -0.000171149 0.000444110 11 6 -0.000053533 -0.000080358 0.000049796 12 6 -0.000170919 -0.000093616 0.000058866 13 1 -0.000005038 -0.000004804 0.000003145 14 1 0.000047423 -0.000012927 -0.000030024 15 1 0.000008227 -0.000005295 -0.000010215 16 1 -0.000002370 -0.000004971 -0.000006825 17 16 0.002192017 0.000752924 -0.002094207 18 8 0.002483279 0.000397735 -0.001833572 19 8 0.000678475 0.000378256 0.000136234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483279 RMS 0.000686069 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004472331 at pt 71 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 6.40607 # 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 0.136523 -1.292748 1.661342 2 6 0 -0.041745 0.042833 1.714136 3 6 0 -1.343261 -1.511574 -0.261686 4 6 0 -0.534014 -2.093768 0.645192 5 1 0 0.785245 -1.815939 2.362679 6 1 0 -0.338911 -3.164413 0.639673 7 1 0 -1.825950 -2.092536 -1.048754 8 1 0 0.455134 0.655801 2.467275 9 6 0 -1.614783 -0.062163 -0.259419 10 6 0 -0.951475 0.750501 0.794989 11 6 0 -2.426305 0.473709 -1.186187 12 6 0 -1.161357 2.069892 0.937663 13 1 0 -2.907493 -0.106920 -1.959781 14 1 0 -2.661227 1.526723 -1.241943 15 1 0 -1.820869 2.644024 0.302637 16 1 0 -0.679174 2.670627 1.695288 17 16 0 1.720559 0.186515 -0.591436 18 8 0 1.146793 -0.754959 -1.471117 19 8 0 1.934860 1.580015 -0.584860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436326 2.830901 0.000000 4 C 1.457331 2.439269 1.347686 0.000000 5 H 1.089240 2.135311 3.392708 2.183436 0.000000 6 H 2.184715 3.395469 2.133786 1.088291 2.459850 7 H 3.440288 3.921320 1.090863 2.130388 4.304965 8 H 2.132576 1.090796 3.921602 3.443621 2.495879 9 C 2.875888 2.525944 1.474626 2.472610 3.963743 10 C 2.471674 1.474190 2.527261 2.878642 3.472818 11 C 4.218635 3.779373 2.443161 3.677860 5.305751 12 C 3.676350 2.442419 3.781326 4.220801 4.573796 13 H 4.876962 4.661824 2.702481 4.045597 5.936389 14 H 4.919948 4.219244 3.453866 4.603723 6.003737 15 H 4.601699 3.453087 4.220849 4.921383 5.561194 16 H 4.046585 2.704067 4.664930 4.880905 4.766467 17 S 3.126084 2.905516 3.518414 3.436865 3.689367 18 O 3.334991 3.492124 2.869766 3.016004 3.994294 19 O 4.065981 3.399306 4.517570 4.594023 4.641347 6 7 8 9 10 6 H 0.000000 7 H 2.492186 0.000000 8 H 4.308674 5.011902 0.000000 9 C 3.472776 2.188619 3.497840 0.000000 10 C 3.965592 3.499566 2.187248 1.487340 0.000000 11 C 4.574594 2.639115 4.656568 1.343364 2.485317 12 C 5.306898 4.659758 2.636742 2.486817 1.343576 13 H 4.764770 2.437699 5.611401 2.136430 3.485676 14 H 5.562409 3.719415 4.922246 2.141252 2.770355 15 H 6.003977 4.925574 3.717375 2.771611 2.140954 16 H 5.939512 5.615389 2.437651 3.487748 2.138123 17 S 4.121380 4.240394 3.343238 3.361039 3.062682 18 O 3.531037 3.287050 4.240231 3.094265 3.435749 19 O 5.401770 5.276980 3.515578 3.924618 3.304997 11 12 13 14 15 11 C 0.000000 12 C 2.942555 0.000000 13 H 1.080333 4.022770 0.000000 14 H 1.080340 2.700986 1.801312 0.000000 15 H 2.700632 1.080668 3.723839 2.083336 0.000000 16 H 4.022663 1.080453 5.102911 3.723490 1.801015 17 S 4.199130 3.767054 4.835012 4.628107 4.402321 18 O 3.789174 4.371448 4.134728 4.445178 4.848329 19 O 4.539302 3.484913 5.308911 4.643126 4.003157 16 17 18 19 16 H 0.000000 17 S 4.142299 0.000000 18 O 5.009482 1.410467 0.000000 19 O 3.636163 1.409897 2.618893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275015 0.9327682 0.8260722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3311673992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925993791765E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575363 -0.000166036 0.000400331 2 6 -0.000698155 -0.000180420 0.000511460 3 6 -0.001115575 -0.000260349 0.000808427 4 6 -0.000821238 -0.000194819 0.000597007 5 1 -0.000038177 -0.000011508 0.000023783 6 1 -0.000079127 -0.000017023 0.000059664 7 1 -0.000129367 -0.000020921 0.000113247 8 1 -0.000061673 -0.000015759 0.000045450 9 6 -0.000649270 -0.000175234 0.000432312 10 6 -0.000556293 -0.000152780 0.000390588 11 6 -0.000086331 -0.000086218 0.000068342 12 6 -0.000193919 -0.000092589 0.000085706 13 1 -0.000008607 -0.000006023 0.000005724 14 1 0.000036677 -0.000013073 -0.000023325 15 1 0.000001277 -0.000005673 -0.000004669 16 1 -0.000006530 -0.000005598 -0.000002209 17 16 0.002070040 0.000678717 -0.001932444 18 8 0.002285410 0.000388072 -0.001683161 19 8 0.000626219 0.000337233 0.000103767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285410 RMS 0.000632273 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004183587 at pt 71 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 6.71113 # 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 0.129579 -1.294569 1.666273 2 6 0 -0.049795 0.040670 1.719990 3 6 0 -1.356022 -1.514586 -0.252287 4 6 0 -0.543870 -2.096069 0.652265 5 1 0 0.779560 -1.817666 2.366466 6 1 0 -0.350408 -3.167059 0.648242 7 1 0 -1.844349 -2.096650 -1.035033 8 1 0 0.447020 0.653637 2.473143 9 6 0 -1.622029 -0.064268 -0.254207 10 6 0 -0.957834 0.748566 0.799464 11 6 0 -2.427690 0.472684 -1.185465 12 6 0 -1.163856 2.068907 0.938862 13 1 0 -2.909026 -0.107943 -1.958960 14 1 0 -2.657244 1.526651 -1.245298 15 1 0 -1.821315 2.643513 0.302147 16 1 0 -0.680337 2.669998 1.695356 17 16 0 1.729827 0.189470 -0.599876 18 8 0 1.166736 -0.751694 -1.486068 19 8 0 1.940430 1.583169 -0.584023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436451 2.831065 0.000000 4 C 1.457446 2.439221 1.347564 0.000000 5 H 1.089209 2.135222 3.392704 2.183452 0.000000 6 H 2.184718 3.395370 2.133748 1.088330 2.459672 7 H 3.440462 3.921570 1.090850 2.130310 4.304989 8 H 2.132444 1.090776 3.921749 3.443594 2.495857 9 C 2.875764 2.525943 1.474511 2.472314 3.963580 10 C 2.471483 1.474117 2.527170 2.878365 3.472691 11 C 4.218439 3.779245 2.443059 3.677571 5.305504 12 C 3.676286 2.442343 3.781162 4.220610 4.573879 13 H 4.876834 4.661755 2.702442 4.045380 5.936171 14 H 4.919646 4.218988 3.453747 4.603390 6.003409 15 H 4.601665 3.453021 4.220625 4.921187 5.561302 16 H 4.046554 2.703989 4.664826 4.880784 4.766635 17 S 3.146204 2.927622 3.542187 3.458503 3.705508 18 O 3.362686 3.519459 2.910073 3.050571 4.015995 19 O 4.077302 3.413030 4.535717 4.608356 4.649590 6 7 8 9 10 6 H 0.000000 7 H 2.492198 0.000000 8 H 4.308581 5.012160 0.000000 9 C 3.472570 2.188536 3.497826 0.000000 10 C 3.965344 3.499506 2.187196 1.487306 0.000000 11 C 4.574419 2.639014 4.656406 1.343372 2.485263 12 C 5.306741 4.659528 2.636651 2.486720 1.343569 13 H 4.764684 2.437648 5.611290 2.136457 3.485636 14 H 5.562185 3.719317 4.921931 2.141251 2.770282 15 H 6.003840 4.925213 3.717280 2.771520 2.140969 16 H 5.939405 5.615236 2.437539 3.487663 2.138113 17 S 4.141433 4.265025 3.362215 3.379173 3.081276 18 O 3.562442 3.328509 4.262428 3.125259 3.462403 19 O 5.415818 5.298021 3.527119 3.938774 3.318213 11 12 13 14 15 11 C 0.000000 12 C 2.942444 0.000000 13 H 1.080327 4.022645 0.000000 14 H 1.080334 2.700890 1.801279 0.000000 15 H 2.700589 1.080662 3.723739 2.083445 0.000000 16 H 4.022507 1.080455 5.102748 3.723285 1.800989 17 S 4.208096 3.778015 4.842986 4.631524 4.409827 18 O 3.809116 4.389503 4.153297 4.457763 4.863496 19 O 4.547019 3.491663 5.316722 4.645329 4.007536 16 17 18 19 16 H 0.000000 17 S 4.150903 0.000000 18 O 5.024053 1.410034 0.000000 19 O 3.639393 1.409611 2.619899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255321 0.9239929 0.8199316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8477548039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000452 -0.000150 0.000308 Rot= 1.000000 0.000057 0.000010 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) = -0.959592132335E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566966 -0.000158395 0.000395063 2 6 -0.000617487 -0.000158631 0.000447111 3 6 -0.000986163 -0.000225313 0.000711493 4 6 -0.000785229 -0.000183452 0.000574063 5 1 -0.000040545 -0.000011663 0.000026449 6 1 -0.000077764 -0.000015874 0.000058721 7 1 -0.000111807 -0.000017961 0.000096496 8 1 -0.000051590 -0.000013339 0.000037634 9 6 -0.000576362 -0.000155861 0.000382385 10 6 -0.000497497 -0.000136984 0.000345555 11 6 -0.000111153 -0.000088248 0.000081949 12 6 -0.000210235 -0.000090095 0.000105114 13 1 -0.000011210 -0.000006687 0.000007556 14 1 0.000027669 -0.000012738 -0.000017704 15 1 -0.000003969 -0.000005857 -0.000000513 16 1 -0.000009894 -0.000005909 0.000001458 17 16 0.001955835 0.000611927 -0.001786788 18 8 0.002095119 0.000375383 -0.001540106 19 8 0.000579250 0.000299699 0.000074062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095119 RMS 0.000582835 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003925518 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 7.01620 # 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 0.122153 -1.296458 1.671548 2 6 0 -0.057593 0.038581 1.725605 3 6 0 -1.368298 -1.517449 -0.243267 4 6 0 -0.554097 -2.098406 0.659625 5 1 0 0.773026 -1.819511 2.370899 6 1 0 -0.362601 -3.169790 0.657341 7 1 0 -1.861586 -2.100458 -1.022172 8 1 0 0.439542 0.651611 2.478466 9 6 0 -1.629064 -0.066295 -0.249193 10 6 0 -0.964056 0.746697 0.803800 11 6 0 -2.429447 0.471550 -1.184488 12 6 0 -1.166748 2.067839 0.940376 13 1 0 -2.911016 -0.109121 -1.957795 14 1 0 -2.654075 1.526352 -1.248075 15 1 0 -1.822441 2.642846 0.302216 16 1 0 -0.682090 2.669222 1.695910 17 16 0 1.739373 0.192371 -0.608382 18 8 0 1.186613 -0.748277 -1.500974 19 8 0 1.946055 1.586254 -0.583392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436555 2.831189 0.000000 4 C 1.457540 2.439168 1.347460 0.000000 5 H 1.089179 2.135143 3.392694 2.183460 0.000000 6 H 2.184714 3.395270 2.133718 1.088365 2.459508 7 H 3.440605 3.921754 1.090837 2.130252 4.305002 8 H 2.132329 1.090756 3.921854 3.443559 2.495842 9 C 2.875640 2.525934 1.474408 2.472039 3.963418 10 C 2.471299 1.474052 2.527076 2.878101 3.472560 11 C 4.218229 3.779126 2.442959 3.677276 5.305239 12 C 3.676191 2.442273 3.780995 4.220399 4.573905 13 H 4.876681 4.661681 2.702401 4.045146 5.935923 14 H 4.919340 4.218762 3.453634 4.603053 6.003065 15 H 4.601591 3.452959 4.220409 4.920967 5.561342 16 H 4.046482 2.703914 4.664708 4.880630 4.766728 17 S 3.167032 2.949615 3.565727 3.480733 3.722581 18 O 3.390940 3.546548 2.949749 3.085629 4.038564 19 O 4.089181 3.426567 4.553415 4.623048 4.658655 6 7 8 9 10 6 H 0.000000 7 H 2.492227 0.000000 8 H 4.308484 5.012339 0.000000 9 C 3.472378 2.188465 3.497805 0.000000 10 C 3.965106 3.499432 2.187152 1.487274 0.000000 11 C 4.574226 2.638945 4.656259 1.343379 2.485229 12 C 5.306555 4.659302 2.636587 2.486633 1.343561 13 H 4.764562 2.437645 5.611182 2.136482 3.485611 14 H 5.561943 3.719250 4.921661 2.141247 2.770238 15 H 6.003664 4.924882 3.717210 2.771443 2.140980 16 H 5.939255 5.615071 2.437459 3.487583 2.138099 17 S 4.162269 4.288962 3.380693 3.397394 3.100010 18 O 3.594734 3.368851 4.284127 3.155961 3.488883 19 O 5.430402 5.318129 3.538094 3.952731 3.331352 11 12 13 14 15 11 C 0.000000 12 C 2.942380 0.000000 13 H 1.080320 4.022565 0.000000 14 H 1.080328 2.700865 1.801248 0.000000 15 H 2.700606 1.080655 3.723704 2.083645 0.000000 16 H 4.022401 1.080455 5.102632 3.723160 1.800966 17 S 4.217688 3.789666 4.851590 4.635849 4.418205 18 O 3.829364 4.407835 4.172261 4.470881 4.879100 19 O 4.555095 3.499048 5.324886 4.648288 4.012761 16 17 18 19 16 H 0.000000 17 S 4.160292 0.000000 18 O 5.038990 1.409640 0.000000 19 O 3.643513 1.409344 2.620829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236408 0.9151984 0.8137391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3659769504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000476 -0.000154 0.000326 Rot= 1.000000 0.000055 0.000010 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) = -0.990423478703E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.66D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000553160 -0.000149678 0.000387143 2 6 -0.000552280 -0.000140863 0.000396437 3 6 -0.000870811 -0.000195445 0.000625996 4 6 -0.000742964 -0.000171228 0.000545927 5 1 -0.000041910 -0.000011555 0.000028304 6 1 -0.000075028 -0.000014487 0.000056700 7 1 -0.000096540 -0.000015517 0.000081982 8 1 -0.000044046 -0.000011527 0.000031741 9 6 -0.000512671 -0.000139004 0.000339347 10 6 -0.000447718 -0.000123289 0.000308255 11 6 -0.000128671 -0.000087548 0.000091299 12 6 -0.000220288 -0.000086509 0.000118170 13 1 -0.000012909 -0.000006947 0.000008739 14 1 0.000020246 -0.000012106 -0.000013048 15 1 -0.000007672 -0.000005879 0.000002439 16 1 -0.000012491 -0.000005990 0.000004292 17 16 0.001848665 0.000551886 -0.001655159 18 8 0.001913283 0.000360228 -0.001405518 19 8 0.000536965 0.000265457 0.000046955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913283 RMS 0.000537368 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003703177 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.32128 # 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 0.114287 -1.298404 1.677153 2 6 0 -0.065239 0.036549 1.731073 3 6 0 -1.380095 -1.520173 -0.234619 4 6 0 -0.564595 -2.100761 0.667205 5 1 0 0.765713 -1.821459 2.375942 6 1 0 -0.375299 -3.172570 0.666837 7 1 0 -1.877708 -2.103984 -1.010148 8 1 0 0.432494 0.649691 2.483419 9 6 0 -1.635907 -0.068253 -0.244351 10 6 0 -0.970184 0.744882 0.808037 11 6 0 -2.431536 0.470330 -1.183278 12 6 0 -1.169998 2.066704 0.942171 13 1 0 -2.913392 -0.110413 -1.956342 14 1 0 -2.651664 1.525862 -1.250308 15 1 0 -1.824140 2.642055 0.302743 16 1 0 -0.684402 2.668325 1.696910 17 16 0 1.749203 0.195216 -0.616970 18 8 0 1.206344 -0.744723 -1.515795 19 8 0 1.951745 1.589264 -0.582985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436643 2.831285 0.000000 4 C 1.457619 2.439112 1.347371 0.000000 5 H 1.089151 2.135072 3.392682 2.183463 0.000000 6 H 2.184704 3.395170 2.133695 1.088397 2.459360 7 H 3.440725 3.921890 1.090825 2.130208 4.305009 8 H 2.132227 1.090736 3.921927 3.443516 2.495831 9 C 2.875522 2.525922 1.474316 2.471788 3.963262 10 C 2.471125 1.473994 2.526981 2.877851 3.472431 11 C 4.218021 3.779017 2.442864 3.676991 5.304974 12 C 3.676077 2.442210 3.780828 4.220176 4.573893 13 H 4.876521 4.661610 2.702361 4.044914 5.935671 14 H 4.919044 4.218564 3.453526 4.602729 6.002726 15 H 4.601492 3.452901 4.220199 4.920731 5.561336 16 H 4.046385 2.703844 4.664580 4.880453 4.766768 17 S 3.188550 2.971647 3.589047 3.503467 3.740556 18 O 3.419659 3.573439 2.988713 3.120986 4.061913 19 O 4.101597 3.440060 4.570680 4.638020 4.668507 6 7 8 9 10 6 H 0.000000 7 H 2.492266 0.000000 8 H 4.308385 5.012461 0.000000 9 C 3.472202 2.188405 3.497778 0.000000 10 C 3.964879 3.499348 2.187115 1.487244 0.000000 11 C 4.574031 2.638900 4.656125 1.343384 2.485209 12 C 5.306350 4.659081 2.636542 2.486553 1.343551 13 H 4.764430 2.437673 5.611078 2.136507 3.485596 14 H 5.561704 3.719203 4.921425 2.141241 2.770215 15 H 6.003464 4.924575 3.717158 2.771374 2.140988 16 H 5.939078 5.614897 2.437403 3.487508 2.138082 17 S 4.183738 4.312238 3.398924 3.415733 3.118949 18 O 3.627661 3.408027 4.305455 3.186310 3.515166 19 O 5.445389 5.337346 3.548768 3.966520 3.344487 11 12 13 14 15 11 C 0.000000 12 C 2.942349 0.000000 13 H 1.080313 4.022517 0.000000 14 H 1.080323 2.700890 1.801217 0.000000 15 H 2.700663 1.080648 3.723710 2.083903 0.000000 16 H 4.022330 1.080455 5.102552 3.723095 1.800943 17 S 4.227880 3.801989 4.860774 4.641052 4.427378 18 O 3.849818 4.426366 4.191498 4.484447 4.895016 19 O 4.563499 3.507040 5.333345 4.651958 4.018731 16 17 18 19 16 H 0.000000 17 S 4.170460 0.000000 18 O 5.054234 1.409279 0.000000 19 O 3.648501 1.409094 2.621688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218169 0.9063970 0.8075048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8861097540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 0.000010 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) = -0.101872420126E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 -0.000535224 -0.000140198 0.000377040 2 6 -0.000500438 -0.000126353 0.000357388 3 6 -0.000768174 -0.000170014 0.000550870 4 6 -0.000696238 -0.000158391 0.000513890 5 1 -0.000042455 -0.000011227 0.000029457 6 1 -0.000071221 -0.000012994 0.000053836 7 1 -0.000083257 -0.000013493 0.000069491 8 1 -0.000038636 -0.000010182 0.000027534 9 6 -0.000457304 -0.000124246 0.000302458 10 6 -0.000405929 -0.000111318 0.000277779 11 6 -0.000139822 -0.000084994 0.000097134 12 6 -0.000224816 -0.000082120 0.000125981 13 1 -0.000013818 -0.000006933 0.000009377 14 1 0.000014212 -0.000011296 -0.000009228 15 1 -0.000010044 -0.000005774 0.000004387 16 1 -0.000014393 -0.000005903 0.000006411 17 16 0.001747804 0.000498005 -0.001535843 18 8 0.001740953 0.000343235 -0.001280312 19 8 0.000498798 0.000234195 0.000022348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747804 RMS 0.000495571 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003515638 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.62636 # 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 0.106022 -1.300395 1.683073 2 6 0 -0.072837 0.034559 1.736491 3 6 0 -1.391419 -1.522767 -0.226331 4 6 0 -0.575264 -2.103115 0.674939 5 1 0 0.757688 -1.823495 2.381562 6 1 0 -0.388314 -3.175364 0.676596 7 1 0 -1.892761 -2.107253 -0.998929 8 1 0 0.425660 0.647843 2.488186 9 6 0 -1.642581 -0.070148 -0.239655 10 6 0 -0.976263 0.743113 0.812220 11 6 0 -2.433918 0.469045 -1.181859 12 6 0 -1.173568 2.065517 0.944210 13 1 0 -2.916075 -0.111786 -1.954659 14 1 0 -2.649950 1.525214 -1.252032 15 1 0 -1.826295 2.641173 0.303624 16 1 0 -0.687230 2.667331 1.698315 17 16 0 1.759324 0.198001 -0.625657 18 8 0 1.225863 -0.741046 -1.530500 19 8 0 1.957512 1.592194 -0.582817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436720 2.831359 0.000000 4 C 1.457685 2.439053 1.347294 0.000000 5 H 1.089123 2.135007 3.392669 2.183463 0.000000 6 H 2.184691 3.395072 2.133676 1.088426 2.459224 7 H 3.440827 3.921990 1.090814 2.130176 4.305011 8 H 2.132136 1.090716 3.921979 3.443469 2.495820 9 C 2.875414 2.525909 1.474233 2.471559 3.963117 10 C 2.470962 1.473942 2.526887 2.877614 3.472305 11 C 4.217825 3.778922 2.442776 3.676725 5.304721 12 C 3.675953 2.442152 3.780663 4.219949 4.573854 13 H 4.876368 4.661546 2.702326 4.044698 5.935428 14 H 4.918770 4.218393 3.453427 4.602425 6.002405 15 H 4.601378 3.452848 4.219996 4.920490 5.561299 16 H 4.046273 2.703779 4.664447 4.880266 4.766774 17 S 3.210737 2.993871 3.612158 3.526611 3.759400 18 O 3.448764 3.600196 3.026898 3.156462 4.085965 19 O 4.114528 3.453654 4.587527 4.653194 4.679107 6 7 8 9 10 6 H 0.000000 7 H 2.492309 0.000000 8 H 4.308285 5.012544 0.000000 9 C 3.472041 2.188352 3.497749 0.000000 10 C 3.964662 3.499259 2.187082 1.487217 0.000000 11 C 4.573846 2.638869 4.656005 1.343388 2.485201 12 C 5.306136 4.658867 2.636511 2.486479 1.343541 13 H 4.764304 2.437720 5.610980 2.136530 3.485591 14 H 5.561478 3.719169 4.921218 2.141234 2.770207 15 H 6.003249 4.924288 3.717119 2.771311 2.140994 16 H 5.938884 5.614720 2.437366 3.487437 2.138064 17 S 4.205687 4.334887 3.417167 3.434219 3.138164 18 O 3.660976 3.445998 4.326566 3.216265 3.541247 19 O 5.460644 5.355712 3.559413 3.980177 3.357693 11 12 13 14 15 11 C 0.000000 12 C 2.942342 0.000000 13 H 1.080306 4.022490 0.000000 14 H 1.080318 2.700947 1.801188 0.000000 15 H 2.700741 1.080640 3.723741 2.084187 0.000000 16 H 4.022286 1.080453 5.102496 3.723070 1.800921 17 S 4.238644 3.814964 4.870479 4.647100 4.437264 18 O 3.870384 4.445026 4.210883 4.498379 4.911119 19 O 4.572196 3.515609 5.342036 4.656291 4.025336 16 17 18 19 16 H 0.000000 17 S 4.181394 0.000000 18 O 5.069734 1.408947 0.000000 19 O 3.654331 1.408860 2.622484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200499 0.8975991 0.8012379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4083219035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000516 -0.000158 0.000357 Rot= 1.000000 0.000050 0.000010 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) = -0.104470988311E-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 -0.000514455 -0.000130350 0.000365389 2 6 -0.000459789 -0.000114368 0.000327950 3 6 -0.000676863 -0.000148311 0.000484930 4 6 -0.000646796 -0.000145265 0.000479351 5 1 -0.000042364 -0.000010728 0.000030049 6 1 -0.000066632 -0.000011514 0.000050357 7 1 -0.000071682 -0.000011810 0.000058784 8 1 -0.000034949 -0.000009166 0.000024750 9 6 -0.000409243 -0.000111245 0.000270953 10 6 -0.000370994 -0.000100761 0.000253108 11 6 -0.000145697 -0.000081255 0.000100212 12 6 -0.000224742 -0.000077181 0.000129624 13 1 -0.000014074 -0.000006736 0.000009580 14 1 0.000009365 -0.000010395 -0.000006113 15 1 -0.000011321 -0.000005561 0.000005525 16 1 -0.000015691 -0.000005696 0.000007936 17 16 0.001652564 0.000449612 -0.001427414 18 8 0.001579121 0.000325001 -0.001165161 19 8 0.000464243 0.000205730 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652564 RMS 0.000457203 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003358450 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.93144 # 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 0.097390 -1.302419 1.689299 2 6 0 -0.080488 0.032599 1.741951 3 6 0 -1.402275 -1.525238 -0.218393 4 6 0 -0.586010 -2.105451 0.682765 5 1 0 0.749009 -1.825599 2.387730 6 1 0 -0.401464 -3.178137 0.686487 7 1 0 -1.906781 -2.110285 -0.988489 8 1 0 0.418828 0.646035 2.492947 9 6 0 -1.649107 -0.071988 -0.235078 10 6 0 -0.982341 0.741381 0.816394 11 6 0 -2.436552 0.467713 -1.180253 12 6 0 -1.177416 2.064296 0.946460 13 1 0 -2.918985 -0.113212 -1.952800 14 1 0 -2.648877 1.524435 -1.253281 15 1 0 -1.828789 2.640229 0.304760 16 1 0 -0.690532 2.666264 1.700086 17 16 0 1.769736 0.200723 -0.634456 18 8 0 1.245110 -0.737262 -1.545070 19 8 0 1.963364 1.595039 -0.582902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347845 0.000000 3 C 2.436787 2.831418 0.000000 4 C 1.457740 2.438993 1.347227 0.000000 5 H 1.089096 2.134946 3.392657 2.183460 0.000000 6 H 2.184675 3.394975 2.133660 1.088451 2.459101 7 H 3.440915 3.922065 1.090804 2.130152 4.305011 8 H 2.132051 1.090694 3.922015 3.443418 2.495809 9 C 2.875316 2.525896 1.474158 2.471353 3.962984 10 C 2.470809 1.473895 2.526794 2.877392 3.472183 11 C 4.217648 3.778841 2.442695 3.676482 5.304487 12 C 3.675827 2.442099 3.780502 4.219725 4.573800 13 H 4.876229 4.661492 2.702294 4.044501 5.935204 14 H 4.918522 4.218248 3.453334 4.602148 6.002110 15 H 4.601259 3.452797 4.219801 4.920251 5.561243 16 H 4.046156 2.703719 4.664314 4.880075 4.766756 17 S 3.233576 3.016440 3.635066 3.550077 3.779084 18 O 3.478191 3.626901 3.064249 3.191895 4.110659 19 O 4.127955 3.467491 4.603967 4.668495 4.690424 6 7 8 9 10 6 H 0.000000 7 H 2.492354 0.000000 8 H 4.308186 5.012599 0.000000 9 C 3.471896 2.188305 3.497718 0.000000 10 C 3.964456 3.499169 2.187052 1.487192 0.000000 11 C 4.573677 2.638845 4.655899 1.343392 2.485201 12 C 5.305920 4.658661 2.636490 2.486409 1.343531 13 H 4.764190 2.437776 5.610892 2.136552 3.485592 14 H 5.561272 3.719141 4.921039 2.141224 2.770211 15 H 6.003029 4.924019 3.717089 2.771251 2.140997 16 H 5.938683 5.614544 2.437341 3.487370 2.138045 17 S 4.227966 4.356934 3.435681 3.452878 3.157721 18 O 3.694446 3.482728 4.347624 3.245792 3.567133 19 O 5.476036 5.373262 3.570301 3.993733 3.371044 11 12 13 14 15 11 C 0.000000 12 C 2.942348 0.000000 13 H 1.080298 4.022476 0.000000 14 H 1.080313 2.701020 1.801159 0.000000 15 H 2.700827 1.080632 3.723781 2.084474 0.000000 16 H 4.022259 1.080450 5.102457 3.723072 1.800900 17 S 4.249946 3.828564 4.880644 4.653955 4.447775 18 O 3.890976 4.463752 4.230292 4.512599 4.927289 19 O 4.581152 3.524719 5.350894 4.661240 4.032467 16 17 18 19 16 H 0.000000 17 S 4.193077 0.000000 18 O 5.085443 1.408640 0.000000 19 O 3.660972 1.408640 2.623220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183289 0.8888143 0.7949476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9327163816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 0.000012 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) = -0.106858054720E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492041 -0.000120491 0.000352860 2 6 -0.000428262 -0.000104271 0.000306216 3 6 -0.000595511 -0.000129694 0.000426994 4 6 -0.000596254 -0.000132187 0.000443642 5 1 -0.000041821 -0.000010118 0.000030218 6 1 -0.000061542 -0.000010134 0.000046497 7 1 -0.000061553 -0.000010401 0.000049609 8 1 -0.000032596 -0.000008369 0.000023115 9 6 -0.000367420 -0.000099724 0.000244059 10 6 -0.000341739 -0.000091374 0.000233253 11 6 -0.000147417 -0.000076813 0.000101222 12 6 -0.000221038 -0.000071880 0.000130080 13 1 -0.000013823 -0.000006432 0.000009460 14 1 0.000005494 -0.000009461 -0.000003580 15 1 -0.000011731 -0.000005275 0.000006040 16 1 -0.000016499 -0.000005407 0.000008986 17 16 0.001562278 0.000406087 -0.001328719 18 8 0.001428611 0.000306094 -0.001060400 19 8 0.000432866 0.000179850 -0.000019554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562278 RMS 0.000422063 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003227252 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 8.23652 # 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 0.088420 -1.304464 1.695823 2 6 0 -0.088291 0.030656 1.747546 3 6 0 -1.412657 -1.527591 -0.210799 4 6 0 -0.596743 -2.107752 0.690624 5 1 0 0.739722 -1.827755 2.394427 6 1 0 -0.414582 -3.180859 0.696393 7 1 0 -1.919789 -2.113097 -0.978804 8 1 0 0.411797 0.644239 2.497876 9 6 0 -1.655502 -0.073776 -0.230595 10 6 0 -0.988458 0.739679 0.820601 11 6 0 -2.439399 0.466346 -1.178479 12 6 0 -1.181502 2.063054 0.948891 13 1 0 -2.922044 -0.114670 -1.950813 14 1 0 -2.648393 1.523547 -1.254081 15 1 0 -1.831508 2.639255 0.306059 16 1 0 -0.694267 2.665143 1.702188 17 16 0 1.780436 0.203377 -0.643379 18 8 0 1.264035 -0.733384 -1.559499 19 8 0 1.969307 1.597792 -0.583253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347757 0.000000 3 C 2.436847 2.831465 0.000000 4 C 1.457787 2.438933 1.347170 0.000000 5 H 1.089071 2.134889 3.392644 2.183456 0.000000 6 H 2.184657 3.394880 2.133646 1.088473 2.458989 7 H 3.440991 3.922122 1.090794 2.130134 4.305009 8 H 2.131972 1.090673 3.922040 3.443365 2.495795 9 C 2.875229 2.525885 1.474091 2.471168 3.962862 10 C 2.470668 1.473853 2.526706 2.877185 3.472067 11 C 4.217493 3.778777 2.442620 3.676263 5.304278 12 C 3.675703 2.442049 3.780350 4.219510 4.573737 13 H 4.876110 4.661451 2.702266 4.044328 5.935006 14 H 4.918305 4.218129 3.453248 4.601899 6.001846 15 H 4.601140 3.452750 4.219619 4.920021 5.561176 16 H 4.046038 2.703662 4.664185 4.879887 4.766723 17 S 3.257050 3.039489 3.657762 3.573775 3.799586 18 O 3.507895 3.653640 3.100716 3.227141 4.135950 19 O 4.141861 3.481702 4.620003 4.683848 4.702428 6 7 8 9 10 6 H 0.000000 7 H 2.492397 0.000000 8 H 4.308087 5.012634 0.000000 9 C 3.471765 2.188263 3.497688 0.000000 10 C 3.964262 3.499081 2.187024 1.487168 0.000000 11 C 4.573525 2.638824 4.655808 1.343395 2.485208 12 C 5.305709 4.658467 2.636473 2.486344 1.343520 13 H 4.764092 2.437832 5.610817 2.136574 3.485599 14 H 5.561087 3.719116 4.920886 2.141214 2.770224 15 H 6.002813 4.923771 3.717064 2.771193 2.140999 16 H 5.938483 5.614374 2.437324 3.487306 2.138026 17 S 4.250429 4.378382 3.454709 3.471726 3.177677 18 O 3.727860 3.518174 4.368804 3.274869 3.592842 19 O 5.491441 5.390012 3.581684 4.007213 3.384603 11 12 13 14 15 11 C 0.000000 12 C 2.942360 0.000000 13 H 1.080290 4.022469 0.000000 14 H 1.080309 2.701097 1.801132 0.000000 15 H 2.700910 1.080624 3.723821 2.084740 0.000000 16 H 4.022242 1.080446 5.102427 3.723087 1.800879 17 S 4.261748 3.842760 4.891202 4.661581 4.458820 18 O 3.911515 4.482493 4.249610 4.527042 4.943418 19 O 4.590333 3.534337 5.359857 4.666764 4.040015 16 17 18 19 16 H 0.000000 17 S 4.205488 0.000000 18 O 5.101327 1.408357 0.000000 19 O 3.668393 1.408432 2.623899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166431 0.8800516 0.7886433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4593776481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 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) = -0.109052404135E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-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 -0.000469031 -0.000110930 0.000340058 2 6 -0.000403928 -0.000095559 0.000290466 3 6 -0.000522832 -0.000113639 0.000375972 4 6 -0.000545969 -0.000119438 0.000407947 5 1 -0.000040986 -0.000009442 0.000030089 6 1 -0.000056206 -0.000008908 0.000042464 7 1 -0.000052643 -0.000009211 0.000041729 8 1 -0.000031239 -0.000007708 0.000022363 9 6 -0.000330821 -0.000089422 0.000221024 10 6 -0.000317063 -0.000082953 0.000217264 11 6 -0.000146028 -0.000072026 0.000100777 12 6 -0.000214639 -0.000066399 0.000128226 13 1 -0.000013205 -0.000006066 0.000009114 14 1 0.000002399 -0.000008524 -0.000001506 15 1 -0.000011479 -0.000004943 0.000006095 16 1 -0.000016933 -0.000005067 0.000009674 17 16 0.001476314 0.000366880 -0.001238860 18 8 0.001289984 0.000286994 -0.000966011 19 8 0.000404306 0.000156360 -0.000036885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476314 RMS 0.000389963 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003121127 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 8.54161 # 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 0.079133 -1.306520 1.702643 2 6 0 -0.096330 0.028722 1.753356 3 6 0 -1.422555 -1.529829 -0.203545 4 6 0 -0.607383 -2.110001 0.698466 5 1 0 0.729860 -1.829948 2.401642 6 1 0 -0.427517 -3.183503 0.706207 7 1 0 -1.931787 -2.115702 -0.969865 8 1 0 0.404386 0.642432 2.503129 9 6 0 -1.661777 -0.075516 -0.226183 10 6 0 -0.994648 0.738004 0.824878 11 6 0 -2.442424 0.464958 -1.176550 12 6 0 -1.185790 2.061809 0.951477 13 1 0 -2.925181 -0.116142 -1.948739 14 1 0 -2.648459 1.522568 -1.254451 15 1 0 -1.834347 2.638278 0.307436 16 1 0 -0.698398 2.663988 1.704593 17 16 0 1.791414 0.205959 -0.652436 18 8 0 1.282596 -0.729426 -1.573788 19 8 0 1.975348 1.600445 -0.583880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436902 2.831504 0.000000 4 C 1.457826 2.438873 1.347119 0.000000 5 H 1.089046 2.134835 3.392633 2.183450 0.000000 6 H 2.184638 3.394789 2.133633 1.088493 2.458888 7 H 3.441058 3.922166 1.090785 2.130120 4.305007 8 H 2.131897 1.090650 3.922056 3.443309 2.495776 9 C 2.875154 2.525878 1.474030 2.471002 3.962754 10 C 2.470538 1.473814 2.526624 2.876993 3.471958 11 C 4.217362 3.778730 2.442549 3.676068 5.304096 12 C 3.675585 2.442002 3.780211 4.219309 4.573671 13 H 4.876012 4.661425 2.702239 4.044176 5.934835 14 H 4.918120 4.218037 3.453168 4.601678 6.001618 15 H 4.601026 3.452704 4.219454 4.919807 5.561106 16 H 4.045923 2.703607 4.664064 4.879708 4.766682 17 S 3.281143 3.063140 3.680226 3.597615 3.820891 18 O 3.537847 3.680504 3.136248 3.262077 4.161815 19 O 4.156232 3.496404 4.635625 4.699184 4.715101 6 7 8 9 10 6 H 0.000000 7 H 2.492438 0.000000 8 H 4.307990 5.012654 0.000000 9 C 3.471647 2.188225 3.497660 0.000000 10 C 3.964082 3.498997 2.186997 1.487147 0.000000 11 C 4.573390 2.638802 4.655734 1.343399 2.485221 12 C 5.305510 4.658290 2.636459 2.486284 1.343511 13 H 4.764007 2.437881 5.610756 2.136595 3.485610 14 H 5.560923 3.719088 4.920763 2.141203 2.770242 15 H 6.002610 4.923547 3.717041 2.771138 2.141000 16 H 5.938291 5.614215 2.437310 3.487245 2.138007 17 S 4.272940 4.399216 3.474471 3.490766 3.198074 18 O 3.761031 3.552287 4.390273 3.303478 3.618397 19 O 5.506746 5.405964 3.593791 4.020631 3.398424 11 12 13 14 15 11 C 0.000000 12 C 2.942373 0.000000 13 H 1.080281 4.022463 0.000000 14 H 1.080304 2.701166 1.801106 0.000000 15 H 2.700979 1.080616 3.723852 2.084964 0.000000 16 H 4.022231 1.080441 5.102403 3.723106 1.800857 17 S 4.274010 3.857520 4.902083 4.669942 4.470310 18 O 3.931937 4.501209 4.268734 4.541657 4.959412 19 O 4.599707 3.544428 5.368864 4.672829 4.047878 16 17 18 19 16 H 0.000000 17 S 4.218609 0.000000 18 O 5.117361 1.408094 0.000000 19 O 3.676568 1.408235 2.624524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149818 0.8713208 0.7823350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9884147133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000552 -0.000156 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 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) = -0.111071761673E-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 -0.000446273 -0.000101878 0.000327506 2 6 -0.000385076 -0.000087845 0.000279162 3 6 -0.000457692 -0.000099701 0.000330899 4 6 -0.000497052 -0.000107233 0.000373212 5 1 -0.000040002 -0.000008746 0.000029768 6 1 -0.000050814 -0.000007851 0.000038418 7 1 -0.000044752 -0.000008192 0.000034939 8 1 -0.000030606 -0.000007130 0.000022243 9 6 -0.000298520 -0.000080165 0.000201205 10 6 -0.000295958 -0.000075351 0.000204286 11 6 -0.000142469 -0.000067119 0.000099366 12 6 -0.000206380 -0.000060891 0.000124797 13 1 -0.000012341 -0.000005672 0.000008633 14 1 -0.000000081 -0.000007611 0.000000198 15 1 -0.000010756 -0.000004599 0.000005852 16 1 -0.000017080 -0.000004697 0.000010082 17 16 0.001394084 0.000331495 -0.001156994 18 8 0.001163510 0.000268132 -0.000881711 19 8 0.000378257 0.000135054 -0.000051860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394084 RMS 0.000360713 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003044105 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 8.84669 # 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 0.069545 -1.308577 1.709763 2 6 0 -0.104681 0.026791 1.759453 3 6 0 -1.431948 -1.531953 -0.196635 4 6 0 -0.617857 -2.112187 0.706247 5 1 0 0.719443 -1.832165 2.409374 6 1 0 -0.440133 -3.186049 0.715838 7 1 0 -1.942762 -2.118109 -0.961672 8 1 0 0.396439 0.640597 2.508845 9 6 0 -1.667933 -0.077209 -0.221828 10 6 0 -1.000939 0.736355 0.829258 11 6 0 -2.445596 0.463557 -1.174477 12 6 0 -1.190243 2.060572 0.954194 13 1 0 -2.928334 -0.117614 -1.946613 14 1 0 -2.649045 1.521512 -1.254403 15 1 0 -1.837211 2.637321 0.308819 16 1 0 -0.702893 2.662816 1.707276 17 16 0 1.802649 0.208461 -0.661633 18 8 0 1.300764 -0.725404 -1.587945 19 8 0 1.981488 1.602991 -0.584787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436951 2.831536 0.000000 4 C 1.457860 2.438815 1.347075 0.000000 5 H 1.089022 2.134782 3.392623 2.183444 0.000000 6 H 2.184619 3.394702 2.133621 1.088511 2.458797 7 H 3.441118 3.922201 1.090776 2.130109 4.305004 8 H 2.131824 1.090628 3.922065 3.443251 2.495752 9 C 2.875090 2.525875 1.473976 2.470854 3.962658 10 C 2.470419 1.473778 2.526549 2.876818 3.471855 11 C 4.217255 3.778703 2.442483 3.675897 5.303943 12 C 3.675475 2.441957 3.780088 4.219127 4.573604 13 H 4.875936 4.661415 2.702212 4.044044 5.934693 14 H 4.917969 4.217974 3.453093 4.601483 6.001427 15 H 4.600921 3.452661 4.219309 4.919614 5.561036 16 H 4.045816 2.703554 4.663956 4.879544 4.766637 17 S 3.305839 3.087486 3.702415 3.621513 3.842991 18 O 3.568035 3.707580 3.170801 3.296603 4.188247 19 O 4.171057 3.511691 4.650815 4.714437 4.728430 6 7 8 9 10 6 H 0.000000 7 H 2.492475 0.000000 8 H 4.307894 5.012666 0.000000 9 C 3.471541 2.188190 3.497635 0.000000 10 C 3.963915 3.498919 2.186972 1.487128 0.000000 11 C 4.573270 2.638775 4.655682 1.343402 2.485238 12 C 5.305329 4.658134 2.636443 2.486227 1.343501 13 H 4.763936 2.437918 5.610713 2.136616 3.485624 14 H 5.560780 3.719055 4.920673 2.141192 2.770265 15 H 6.002427 4.923353 3.717017 2.771085 2.141000 16 H 5.938115 5.614072 2.437296 3.487188 2.137989 17 S 4.295370 4.419396 3.495154 3.509982 3.218933 18 O 3.793800 3.585012 4.412194 3.331606 3.643823 19 O 5.521846 5.421104 3.606819 4.033991 3.412543 11 12 13 14 15 11 C 0.000000 12 C 2.942382 0.000000 13 H 1.080272 4.022454 0.000000 14 H 1.080300 2.701220 1.801081 0.000000 15 H 2.701028 1.080609 3.723867 2.085130 0.000000 16 H 4.022220 1.080435 5.102380 3.723120 1.800836 17 S 4.286685 3.872804 4.913216 4.679001 4.482155 18 O 3.952189 4.519873 4.287577 4.556410 4.975190 19 O 4.609243 3.554958 5.377862 4.679408 4.055963 16 17 18 19 16 H 0.000000 17 S 4.232414 0.000000 18 O 5.133533 1.407852 0.000000 19 O 3.685470 1.408048 2.625097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133350 0.8626327 0.7760335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5199922933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 0.000019 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) = -0.112932804323E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424351 -0.000093457 0.000315514 2 6 -0.000370276 -0.000080878 0.000271039 3 6 -0.000399093 -0.000087529 0.000290942 4 6 -0.000450330 -0.000095710 0.000340165 5 1 -0.000038978 -0.000008054 0.000029327 6 1 -0.000045543 -0.000006962 0.000034503 7 1 -0.000037709 -0.000007298 0.000029073 8 1 -0.000030469 -0.000006617 0.000022520 9 6 -0.000269756 -0.000071805 0.000184011 10 6 -0.000277583 -0.000068430 0.000193603 11 6 -0.000137496 -0.000062264 0.000097379 12 6 -0.000196933 -0.000055487 0.000120370 13 1 -0.000011332 -0.000005265 0.000008085 14 1 -0.000002090 -0.000006735 0.000001614 15 1 -0.000009703 -0.000004275 0.000005433 16 1 -0.000017032 -0.000004317 0.000010284 17 16 0.001315042 0.000299466 -0.001082353 18 8 0.001049158 0.000249839 -0.000806952 19 8 0.000354473 0.000115776 -0.000064557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315042 RMS 0.000334107 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003002176 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.15177 # 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 0.059665 -1.310625 1.717189 2 6 0 -0.113403 0.024861 1.765898 3 6 0 -1.440808 -1.533962 -0.190074 4 6 0 -0.628100 -2.114298 0.713930 5 1 0 0.708481 -1.834394 2.417632 6 1 0 -0.452320 -3.188479 0.725214 7 1 0 -1.952683 -2.120323 -0.954234 8 1 0 0.387825 0.638722 2.515139 9 6 0 -1.673968 -0.078852 -0.217517 10 6 0 -1.007346 0.734733 0.833764 11 6 0 -2.448889 0.462153 -1.172268 12 6 0 -1.194829 2.059358 0.957023 13 1 0 -2.931450 -0.119073 -1.944461 14 1 0 -2.650129 1.520393 -1.253942 15 1 0 -1.840016 2.636406 0.310147 16 1 0 -0.707723 2.661640 1.710220 17 16 0 1.814111 0.210880 -0.670972 18 8 0 1.318519 -0.721330 -1.601986 19 8 0 1.987727 1.605419 -0.585977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436996 2.831564 0.000000 4 C 1.457888 2.438759 1.347036 0.000000 5 H 1.088998 2.134732 3.392615 2.183437 0.000000 6 H 2.184600 3.394619 2.133609 1.088527 2.458716 7 H 3.441171 3.922229 1.090769 2.130100 4.305001 8 H 2.131752 1.090605 3.922070 3.443193 2.495722 9 C 2.875036 2.525876 1.473927 2.470723 3.962575 10 C 2.470312 1.473745 2.526481 2.876658 3.471759 11 C 4.217173 3.778695 2.442419 3.675747 5.303820 12 C 3.675376 2.441913 3.779984 4.218966 4.573540 13 H 4.875884 4.661423 2.702184 4.043932 5.934583 14 H 4.917852 4.217941 3.453021 4.601315 6.001276 15 H 4.600827 3.452618 4.219189 4.919448 5.560970 16 H 4.045717 2.703502 4.663862 4.879398 4.766591 17 S 3.331121 3.112595 3.724276 3.645381 3.865881 18 O 3.598458 3.734949 3.204333 3.330639 4.215257 19 O 4.186324 3.527638 4.665544 4.729546 4.742410 6 7 8 9 10 6 H 0.000000 7 H 2.492507 0.000000 8 H 4.307800 5.012670 0.000000 9 C 3.471447 2.188159 3.497615 0.000000 10 C 3.963764 3.498849 2.186948 1.487110 0.000000 11 C 4.573165 2.638739 4.655652 1.343406 2.485259 12 C 5.305171 4.658001 2.636423 2.486174 1.343493 13 H 4.763874 2.437937 5.610692 2.136636 3.485641 14 H 5.560656 3.719015 4.920618 2.141180 2.770291 15 H 6.002272 4.923193 3.716989 2.771034 2.140999 16 H 5.937959 5.613949 2.437277 3.487134 2.137972 17 S 4.317601 4.438861 3.516908 3.529343 3.240258 18 O 3.826036 3.616286 4.434710 3.359243 3.669148 19 O 5.536651 5.435403 3.620927 4.047289 3.426985 11 12 13 14 15 11 C 0.000000 12 C 2.942382 0.000000 13 H 1.080263 4.022439 0.000000 14 H 1.080296 2.701249 1.801057 0.000000 15 H 2.701048 1.080602 3.723862 2.085220 0.000000 16 H 4.022207 1.080427 5.102354 3.723123 1.800813 17 S 4.299722 3.888567 4.924529 4.688722 4.494265 18 O 3.972235 4.538466 4.306070 4.571282 4.990691 19 O 4.618913 3.565890 5.386804 4.686482 4.064185 16 17 18 19 16 H 0.000000 17 S 4.246875 0.000000 18 O 5.149841 1.407628 0.000000 19 O 3.695075 1.407873 2.625619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2116939 0.8539993 0.7697505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0543449035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000564 -0.000150 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 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) = -0.114651076363E-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403651 -0.000085723 0.000304249 2 6 -0.000358334 -0.000074485 0.000265036 3 6 -0.000346238 -0.000076850 0.000255444 4 6 -0.000406354 -0.000084939 0.000309278 5 1 -0.000037986 -0.000007382 0.000028804 6 1 -0.000040501 -0.000006207 0.000030805 7 1 -0.000031376 -0.000006489 0.000024006 8 1 -0.000030661 -0.000006165 0.000022997 9 6 -0.000243893 -0.000064240 0.000168970 10 6 -0.000261264 -0.000062105 0.000184637 11 6 -0.000131691 -0.000057553 0.000095072 12 6 -0.000186828 -0.000050289 0.000115366 13 1 -0.000010252 -0.000004857 0.000007521 14 1 -0.000003738 -0.000005914 0.000002805 15 1 -0.000008423 -0.000003996 0.000004941 16 1 -0.000016852 -0.000003942 0.000010335 17 16 0.001238673 0.000270375 -0.001014158 18 8 0.000946623 0.000232399 -0.000741004 19 8 0.000332746 0.000098363 -0.000075104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238673 RMS 0.000309920 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003006187 at pt 95 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.45685 # 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 0.049501 -1.312657 1.724927 2 6 0 -0.122541 0.022930 1.772736 3 6 0 -1.449104 -1.535853 -0.183873 4 6 0 -0.638060 -2.116323 0.721488 5 1 0 0.696973 -1.836627 2.426429 6 1 0 -0.463983 -3.190778 0.734276 7 1 0 -1.961512 -2.122347 -0.947564 8 1 0 0.378441 0.636798 2.522103 9 6 0 -1.679873 -0.080445 -0.213244 10 6 0 -1.013878 0.733139 0.838413 11 6 0 -2.452280 0.460753 -1.169928 12 6 0 -1.199517 2.058175 0.959948 13 1 0 -2.934486 -0.120510 -1.942301 14 1 0 -2.651697 1.519220 -1.253069 15 1 0 -1.842692 2.635551 0.311373 16 1 0 -0.712862 2.660475 1.713411 17 16 0 1.825762 0.213207 -0.680448 18 8 0 1.335851 -0.717219 -1.615931 19 8 0 1.994064 1.607720 -0.587446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437038 2.831588 0.000000 4 C 1.457913 2.438706 1.347002 0.000000 5 H 1.088976 2.134683 3.392607 2.183430 0.000000 6 H 2.184581 3.394540 2.133597 1.088541 2.458643 7 H 3.441218 3.922252 1.090762 2.130093 4.304998 8 H 2.131682 1.090582 3.922071 3.443133 2.495686 9 C 2.874994 2.525883 1.473883 2.470607 3.962505 10 C 2.470215 1.473715 2.526424 2.876516 3.471671 11 C 4.217118 3.778709 2.442356 3.675618 5.303728 12 C 3.675289 2.441869 3.779902 4.218831 4.573481 13 H 4.875854 4.661449 2.702152 4.043836 5.934505 14 H 4.917770 4.217939 3.452953 4.601172 6.001167 15 H 4.600748 3.452577 4.219098 4.919312 5.560911 16 H 4.045629 2.703450 4.663787 4.879273 4.766546 17 S 3.356962 3.138504 3.745738 3.669136 3.889559 18 O 3.629129 3.762685 3.236809 3.364127 4.242866 19 O 4.202023 3.544296 4.679779 4.744458 4.757038 6 7 8 9 10 6 H 0.000000 7 H 2.492534 0.000000 8 H 4.307708 5.012669 0.000000 9 C 3.471363 2.188129 3.497602 0.000000 10 C 3.963629 3.498789 2.186926 1.487095 0.000000 11 C 4.573073 2.638694 4.655649 1.343410 2.485282 12 C 5.305040 4.657897 2.636398 2.486125 1.343486 13 H 4.763821 2.437935 5.610695 2.136655 3.485660 14 H 5.560550 3.718964 4.920602 2.141169 2.770320 15 H 6.002149 4.923071 3.716957 2.770986 2.140999 16 H 5.937829 5.613849 2.437251 3.487083 2.137956 17 S 4.339527 4.457534 3.539845 3.548801 3.262028 18 O 3.857638 3.646053 4.457951 3.386385 3.694398 19 O 5.551083 5.448822 3.636237 4.060510 3.441756 11 12 13 14 15 11 C 0.000000 12 C 2.942370 0.000000 13 H 1.080254 4.022416 0.000000 14 H 1.080292 2.701248 1.801034 0.000000 15 H 2.701035 1.080595 3.723833 2.085225 0.000000 16 H 4.022188 1.080419 5.102325 3.723110 1.800791 17 S 4.313063 3.904756 4.935950 4.699064 4.506552 18 O 3.992051 4.556979 4.324160 4.586270 5.005867 19 O 4.628692 3.577192 5.395648 4.694038 4.072470 16 17 18 19 16 H 0.000000 17 S 4.261959 0.000000 18 O 5.166291 1.407421 0.000000 19 O 3.705359 1.407707 2.626094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100510 0.8454335 0.7634978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5917748758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000567 -0.000146 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 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) = -0.116240860745E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384343 -0.000078698 0.000293715 2 6 -0.000348303 -0.000068553 0.000260303 3 6 -0.000298473 -0.000067442 0.000223864 4 6 -0.000365435 -0.000074923 0.000280815 5 1 -0.000037075 -0.000006742 0.000028216 6 1 -0.000035766 -0.000005555 0.000027389 7 1 -0.000025644 -0.000005724 0.000019648 8 1 -0.000031057 -0.000005781 0.000023509 9 6 -0.000220458 -0.000057399 0.000155702 10 6 -0.000246453 -0.000056302 0.000176898 11 6 -0.000125475 -0.000053052 0.000092612 12 6 -0.000176438 -0.000045378 0.000110097 13 1 -0.000009163 -0.000004450 0.000006985 14 1 -0.000005094 -0.000005163 0.000003808 15 1 -0.000007006 -0.000003786 0.000004454 16 1 -0.000016588 -0.000003584 0.000010266 17 16 0.001164505 0.000243839 -0.000951599 18 8 0.000855359 0.000215998 -0.000683026 19 8 0.000312909 0.000082695 -0.000083658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164505 RMS 0.000287907 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003062045 at pt 95 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.76192 # 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 0.039059 -1.314667 1.732986 2 6 0 -0.132125 0.021001 1.780001 3 6 0 -1.456806 -1.537625 -0.178039 4 6 0 -0.647691 -2.118255 0.728899 5 1 0 0.684918 -1.838856 2.435775 6 1 0 -0.475049 -3.192938 0.742982 7 1 0 -1.969209 -2.124181 -0.941678 8 1 0 0.368214 0.634824 2.529801 9 6 0 -1.685635 -0.081983 -0.209007 10 6 0 -1.020535 0.731577 0.843217 11 6 0 -2.455748 0.459364 -1.167459 12 6 0 -1.204280 2.057034 0.962955 13 1 0 -2.937408 -0.121918 -1.940147 14 1 0 -2.653740 1.518001 -1.251783 15 1 0 -1.845179 2.634767 0.312458 16 1 0 -0.718288 2.659330 1.716836 17 16 0 1.837554 0.215439 -0.690055 18 8 0 1.352765 -0.713083 -1.629805 19 8 0 2.000498 1.609884 -0.589188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437076 2.831610 0.000000 4 C 1.457933 2.438655 1.346973 0.000000 5 H 1.088954 2.134635 3.392602 2.183423 0.000000 6 H 2.184563 3.394467 2.133586 1.088553 2.458578 7 H 3.441261 3.922271 1.090756 2.130087 4.304996 8 H 2.131612 1.090559 3.922070 3.443073 2.495644 9 C 2.874963 2.525895 1.473844 2.470506 3.962448 10 C 2.470130 1.473687 2.526375 2.876390 3.471590 11 C 4.217088 3.778744 2.442295 3.675509 5.303669 12 C 3.675215 2.441825 3.779843 4.218721 4.573427 13 H 4.875849 4.661494 2.702116 4.043757 5.934460 14 H 4.917725 4.217968 3.452887 4.601053 6.001101 15 H 4.600682 3.452536 4.219037 4.919209 5.560861 16 H 4.045551 2.703397 4.663731 4.879171 4.766501 17 S 3.383332 3.165220 3.766723 3.692696 3.914015 18 O 3.660067 3.790851 3.268208 3.397031 4.271104 19 O 4.218143 3.561697 4.693485 4.759125 4.772312 6 7 8 9 10 6 H 0.000000 7 H 2.492556 0.000000 8 H 4.307618 5.012666 0.000000 9 C 3.471288 2.188103 3.497595 0.000000 10 C 3.963511 3.498740 2.186905 1.487081 0.000000 11 C 4.572993 2.638636 4.655672 1.343415 2.485308 12 C 5.304938 4.657821 2.636366 2.486079 1.343479 13 H 4.763775 2.437910 5.610724 2.136674 3.485680 14 H 5.560461 3.718903 4.920628 2.141158 2.770351 15 H 6.002062 4.922989 3.716919 2.770940 2.140999 16 H 5.937726 5.613775 2.437215 3.487036 2.137942 17 S 4.361050 4.475330 3.564031 3.568295 3.284204 18 O 3.888535 3.674266 4.482022 3.413038 3.719601 19 O 5.565079 5.461323 3.652832 4.073638 3.456855 11 12 13 14 15 11 C 0.000000 12 C 2.942344 0.000000 13 H 1.080245 4.022383 0.000000 14 H 1.080289 2.701213 1.801013 0.000000 15 H 2.700987 1.080589 3.723776 2.085134 0.000000 16 H 4.022161 1.080410 5.102289 3.723077 1.800768 17 S 4.326646 3.921310 4.947403 4.709982 4.518927 18 O 4.011630 4.575416 4.341817 4.601382 5.020690 19 O 4.638558 3.588829 5.404363 4.702064 4.080757 16 17 18 19 16 H 0.000000 17 S 4.277622 0.000000 18 O 5.182898 1.407233 0.000000 19 O 3.716299 1.407551 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084008 0.8369487 0.7572876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1326367360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 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) = -0.117715052876E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366424 -0.000072351 0.000283788 2 6 -0.000339439 -0.000063032 0.000256178 3 6 -0.000255293 -0.000059138 0.000195781 4 6 -0.000327700 -0.000065640 0.000254870 5 1 -0.000036267 -0.000006134 0.000027553 6 1 -0.000031376 -0.000004965 0.000024285 7 1 -0.000020425 -0.000004967 0.000015938 8 1 -0.000031566 -0.000005477 0.000023928 9 6 -0.000199087 -0.000051229 0.000143891 10 6 -0.000232763 -0.000050969 0.000170038 11 6 -0.000119122 -0.000048791 0.000090091 12 6 -0.000165999 -0.000040797 0.000104733 13 1 -0.000008096 -0.000004045 0.000006495 14 1 -0.000006218 -0.000004502 0.000004659 15 1 -0.000005506 -0.000003658 0.000004028 16 1 -0.000016272 -0.000003251 0.000010104 17 16 0.001092099 0.000219515 -0.000893874 18 8 0.000774641 0.000200777 -0.000632085 19 8 0.000294815 0.000068653 -0.000090403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092099 RMS 0.000267814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003177481 at pt 143 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.06700 # 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 0.028344 -1.316648 1.741369 2 6 0 -0.142172 0.019075 1.787711 3 6 0 -1.463884 -1.539274 -0.172581 4 6 0 -0.656958 -2.120087 0.736150 5 1 0 0.672312 -1.841075 2.445683 6 1 0 -0.485463 -3.194950 0.751306 7 1 0 -1.975736 -2.125826 -0.936585 8 1 0 0.357094 0.632799 2.538276 9 6 0 -1.691238 -0.083464 -0.204803 10 6 0 -1.027311 0.730050 0.848178 11 6 0 -2.459279 0.457990 -1.164865 12 6 0 -1.209090 2.055942 0.966033 13 1 0 -2.940190 -0.123292 -1.938006 14 1 0 -2.656248 1.516743 -1.250082 15 1 0 -1.847427 2.634066 0.313375 16 1 0 -0.723975 2.658213 1.720484 17 16 0 1.849431 0.217569 -0.699778 18 8 0 1.369276 -0.708932 -1.643635 19 8 0 2.007027 1.611902 -0.591195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437112 2.831628 0.000000 4 C 1.457951 2.438606 1.346946 0.000000 5 H 1.088934 2.134589 3.392598 2.183417 0.000000 6 H 2.184546 3.394398 2.133574 1.088564 2.458522 7 H 3.441300 3.922288 1.090751 2.130082 4.304994 8 H 2.131544 1.090537 3.922067 3.443013 2.495594 9 C 2.874942 2.525912 1.473809 2.470417 3.962404 10 C 2.470055 1.473662 2.526337 2.876281 3.471516 11 C 4.217085 3.778801 2.442233 3.675418 5.303642 12 C 3.675153 2.441782 3.779807 4.218639 4.573378 13 H 4.875868 4.661559 2.702075 4.043692 5.934448 14 H 4.917715 4.218030 3.452823 4.600958 6.001078 15 H 4.600632 3.452497 4.219007 4.919138 5.560819 16 H 4.045483 2.703343 4.663696 4.879093 4.766458 17 S 3.410188 3.192724 3.787148 3.715981 3.939232 18 O 3.691297 3.819503 3.298524 3.429338 4.300003 19 O 4.234672 3.579853 4.706630 4.773510 4.788229 6 7 8 9 10 6 H 0.000000 7 H 2.492573 0.000000 8 H 4.307531 5.012660 0.000000 9 C 3.471223 2.188078 3.497596 0.000000 10 C 3.963409 3.498702 2.186885 1.487069 0.000000 11 C 4.572925 2.638566 4.655724 1.343420 2.485335 12 C 5.304867 4.657777 2.636326 2.486037 1.343475 13 H 4.763735 2.437860 5.610780 2.136693 3.485702 14 H 5.560389 3.718829 4.920695 2.141148 2.770382 15 H 6.002013 4.922949 3.716875 2.770897 2.140999 16 H 5.937652 5.613729 2.437169 3.486993 2.137930 17 S 4.382084 4.492158 3.589496 3.587752 3.306728 18 O 3.918684 3.700894 4.507009 3.439214 3.744786 19 O 5.578587 5.472870 3.670764 4.086652 3.472270 11 12 13 14 15 11 C 0.000000 12 C 2.942303 0.000000 13 H 1.080237 4.022339 0.000000 14 H 1.080286 2.701142 1.800993 0.000000 15 H 2.700900 1.080584 3.723690 2.084946 0.000000 16 H 4.022126 1.080400 5.102247 3.723023 1.800745 17 S 4.340403 3.938159 4.958817 4.721423 4.531302 18 O 4.030975 4.593785 4.359028 4.616639 5.035146 19 O 4.648494 3.600769 5.412924 4.710554 4.088995 16 17 18 19 16 H 0.000000 17 S 4.293813 0.000000 18 O 5.199679 1.407060 0.000000 19 O 3.727868 1.407405 2.626904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067403 0.8285584 0.7511315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6773126883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119085072252E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.70D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 -0.000349783 -0.000066656 0.000274280 2 6 -0.000331177 -0.000057857 0.000252137 3 6 -0.000216293 -0.000051797 0.000170850 4 6 -0.000293103 -0.000057031 0.000231388 5 1 -0.000035563 -0.000005559 0.000026799 6 1 -0.000027349 -0.000004407 0.000021506 7 1 -0.000015662 -0.000004188 0.000012836 8 1 -0.000032122 -0.000005265 0.000024158 9 6 -0.000179525 -0.000045679 0.000133299 10 6 -0.000219867 -0.000046076 0.000163763 11 6 -0.000112794 -0.000044792 0.000087544 12 6 -0.000155678 -0.000036578 0.000099401 13 1 -0.000007073 -0.000003641 0.000006063 14 1 -0.000007141 -0.000003949 0.000005373 15 1 -0.000003969 -0.000003620 0.000003696 16 1 -0.000015918 -0.000002949 0.000009858 17 16 0.001021099 0.000197087 -0.000840143 18 8 0.000703588 0.000186797 -0.000587272 19 8 0.000278332 0.000056159 -0.000095536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021099 RMS 0.000249385 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003358551 at pt 143 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.37207 # 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 0.017363 -1.318596 1.750078 2 6 0 -0.152687 0.017155 1.795874 3 6 0 -1.470316 -1.540799 -0.167502 4 6 0 -0.665836 -2.121815 0.743231 5 1 0 0.659154 -1.843281 2.456154 6 1 0 -0.495187 -3.196811 0.759233 7 1 0 -1.981069 -2.127283 -0.932287 8 1 0 0.345056 0.630725 2.547546 9 6 0 -1.696670 -0.084885 -0.200636 10 6 0 -1.034195 0.728562 0.853296 11 6 0 -2.462857 0.456636 -1.162147 12 6 0 -1.213923 2.054905 0.969171 13 1 0 -2.942814 -0.124627 -1.935883 14 1 0 -2.659214 1.515452 -1.247970 15 1 0 -1.849396 2.633453 0.314107 16 1 0 -0.729901 2.657131 1.724345 17 16 0 1.861332 0.219594 -0.709600 18 8 0 1.385410 -0.704774 -1.657451 19 8 0 2.013652 1.613767 -0.593455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437145 2.831645 0.000000 4 C 1.457965 2.438560 1.346923 0.000000 5 H 1.088914 2.134544 3.392596 2.183412 0.000000 6 H 2.184530 3.394335 2.133563 1.088574 2.458473 7 H 3.441335 3.922303 1.090747 2.130077 4.304994 8 H 2.131476 1.090516 3.922063 3.442954 2.495539 9 C 2.874932 2.525935 1.473778 2.470342 3.962373 10 C 2.469990 1.473638 2.526308 2.876187 3.471450 11 C 4.217107 3.778878 2.442172 3.675345 5.303648 12 C 3.675104 2.441738 3.779795 4.218582 4.573335 13 H 4.875912 4.661644 2.702030 4.043642 5.934470 14 H 4.917741 4.218122 3.452761 4.600885 6.001098 15 H 4.600597 3.452458 4.219008 4.919099 5.560785 16 H 4.045426 2.703288 4.663680 4.879038 4.766416 17 S 3.437480 3.220971 3.806932 3.738916 3.965185 18 O 3.722846 3.848685 3.327770 3.461053 4.329595 19 O 4.251596 3.598762 4.719190 4.787584 4.804786 6 7 8 9 10 6 H 0.000000 7 H 2.492584 0.000000 8 H 4.307447 5.012654 0.000000 9 C 3.471166 2.188056 3.497605 0.000000 10 C 3.963324 3.498676 2.186867 1.487058 0.000000 11 C 4.572867 2.638484 4.655803 1.343425 2.485363 12 C 5.304826 4.657763 2.636280 2.485999 1.343471 13 H 4.763701 2.437784 5.610862 2.136712 3.485725 14 H 5.560332 3.718744 4.920804 2.141139 2.770414 15 H 6.002000 4.922951 3.716825 2.770857 2.141001 16 H 5.937606 5.613710 2.437112 3.486953 2.137919 17 S 4.402554 4.507934 3.616230 3.607094 3.329530 18 O 3.948070 3.725933 4.532978 3.464937 3.769985 19 O 5.591574 5.483435 3.690051 4.099538 3.487986 11 12 13 14 15 11 C 0.000000 12 C 2.942247 0.000000 13 H 1.080228 4.022283 0.000000 14 H 1.080283 2.701034 1.800975 0.000000 15 H 2.700776 1.080580 3.723577 2.084662 0.000000 16 H 4.022082 1.080389 5.102198 3.722946 1.800722 17 S 4.354262 3.955228 4.970119 4.733331 4.543588 18 O 4.050106 4.612103 4.375799 4.632068 5.049234 19 O 4.658486 3.612983 5.421317 4.719505 4.097142 16 17 18 19 16 H 0.000000 17 S 4.310471 0.000000 18 O 5.216655 1.406904 0.000000 19 O 3.740039 1.407269 2.627243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050685 0.8202753 0.7450402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2261838239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000565 -0.000131 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 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) = -0.120360834512E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.84D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334215 -0.000061561 0.000264952 2 6 -0.000323084 -0.000053005 0.000247808 3 6 -0.000181149 -0.000045300 0.000148779 4 6 -0.000261529 -0.000049044 0.000210247 5 1 -0.000034949 -0.000005015 0.000025932 6 1 -0.000023680 -0.000003853 0.000019047 7 1 -0.000011304 -0.000003367 0.000010305 8 1 -0.000032673 -0.000005151 0.000024136 9 6 -0.000161564 -0.000040720 0.000123705 10 6 -0.000207566 -0.000041579 0.000157876 11 6 -0.000106583 -0.000041060 0.000084982 12 6 -0.000145537 -0.000032731 0.000094133 13 1 -0.000006110 -0.000003235 0.000005692 14 1 -0.000007884 -0.000003517 0.000005966 15 1 -0.000002426 -0.000003675 0.000003478 16 1 -0.000015538 -0.000002679 0.000009534 17 16 0.000951188 0.000176302 -0.000789657 18 8 0.000641262 0.000174065 -0.000547672 19 8 0.000263341 0.000045126 -0.000099245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951188 RMS 0.000232376 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003628737 at pt 191 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.67714 # 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 0.006124 -1.320508 1.759108 2 6 0 -0.163664 0.015245 1.804486 3 6 0 -1.476086 -1.542199 -0.162801 4 6 0 -0.674306 -2.123437 0.750139 5 1 0 0.645447 -1.845470 2.467187 6 1 0 -0.504200 -3.198519 0.766760 7 1 0 -1.985191 -2.128554 -0.928779 8 1 0 0.332093 0.628604 2.557611 9 6 0 -1.701915 -0.086245 -0.196506 10 6 0 -1.041173 0.727116 0.858566 11 6 0 -2.466470 0.455304 -1.159309 12 6 0 -1.218754 2.053926 0.972359 13 1 0 -2.945268 -0.125921 -1.933779 14 1 0 -2.662624 1.514129 -1.245450 15 1 0 -1.851054 2.632933 0.314642 16 1 0 -0.736041 2.656089 1.728405 17 16 0 1.873191 0.221512 -0.719500 18 8 0 1.401204 -0.700615 -1.671285 19 8 0 2.020379 1.615472 -0.595958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437176 2.831660 0.000000 4 C 1.457977 2.438516 1.346903 0.000000 5 H 1.088896 2.134500 3.392596 2.183407 0.000000 6 H 2.184516 3.394277 2.133552 1.088584 2.458431 7 H 3.441367 3.922317 1.090745 2.130073 4.304995 8 H 2.131409 1.090497 3.922058 3.442895 2.495478 9 C 2.874932 2.525962 1.473750 2.470277 3.962353 10 C 2.469934 1.473617 2.526288 2.876108 3.471390 11 C 4.217154 3.778974 2.442112 3.675289 5.303684 12 C 3.675065 2.441694 3.779804 4.218550 4.573296 13 H 4.875978 4.661745 2.701981 4.043606 5.934524 14 H 4.917800 4.218242 3.452701 4.600834 6.001159 15 H 4.600575 3.452421 4.219038 4.919090 5.560760 16 H 4.045377 2.703232 4.663684 4.879004 4.766376 17 S 3.465149 3.249897 3.825996 3.761430 3.991834 18 O 3.754745 3.878435 3.355978 3.492200 4.359910 19 O 4.268904 3.618412 4.731150 4.801327 4.821972 6 7 8 9 10 6 H 0.000000 7 H 2.492591 0.000000 8 H 4.307367 5.012648 0.000000 9 C 3.471118 2.188035 3.497622 0.000000 10 C 3.963254 3.498661 2.186851 1.487049 0.000000 11 C 4.572819 2.638390 4.655908 1.343432 2.485392 12 C 5.304813 4.657778 2.636227 2.485965 1.343468 13 H 4.763673 2.437686 5.610970 2.136730 3.485748 14 H 5.560291 3.718647 4.920951 2.141130 2.770447 15 H 6.002021 4.922992 3.716769 2.770820 2.141004 16 H 5.937588 5.613716 2.437045 3.486917 2.137910 17 S 4.422393 4.522579 3.644195 3.626240 3.352528 18 O 3.976701 3.749400 4.559976 3.490240 3.795230 19 O 5.604017 5.493004 3.710689 4.112283 3.503986 11 12 13 14 15 11 C 0.000000 12 C 2.942175 0.000000 13 H 1.080220 4.022216 0.000000 14 H 1.080281 2.700892 1.800958 0.000000 15 H 2.700618 1.080576 3.723437 2.084288 0.000000 16 H 4.022030 1.080378 5.102142 3.722849 1.800698 17 S 4.368151 3.972436 4.981238 4.745640 4.555700 18 O 4.069051 4.630392 4.392152 4.647701 5.062967 19 O 4.668529 3.625444 5.429536 4.728914 4.105169 16 17 18 19 16 H 0.000000 17 S 4.327527 0.000000 18 O 5.233849 1.406764 0.000000 19 O 3.752785 1.407143 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2033869 0.8121107 0.7390230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7796036526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000561 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 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) = -0.121550793395E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319508 -0.000057026 0.000255584 2 6 -0.000314843 -0.000048447 0.000242923 3 6 -0.000149579 -0.000039548 0.000129313 4 6 -0.000232790 -0.000041615 0.000191269 5 1 -0.000034402 -0.000004496 0.000024931 6 1 -0.000020353 -0.000003286 0.000016889 7 1 -0.000007318 -0.000002487 0.000008312 8 1 -0.000033181 -0.000005134 0.000023821 9 6 -0.000145052 -0.000036304 0.000114967 10 6 -0.000195690 -0.000037461 0.000152190 11 6 -0.000100526 -0.000037602 0.000082380 12 6 -0.000135618 -0.000029250 0.000088949 13 1 -0.000005216 -0.000002832 0.000005387 14 1 -0.000008460 -0.000003216 0.000006446 15 1 -0.000000898 -0.000003815 0.000003383 16 1 -0.000015136 -0.000002444 0.000009141 17 16 0.000882129 0.000156909 -0.000741769 18 8 0.000586709 0.000162571 -0.000512406 19 8 0.000249733 0.000035484 -0.000101709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882129 RMS 0.000216563 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004028110 at pt 191 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.98222 # 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 -0.005361 -1.322383 1.768451 2 6 0 -0.175093 0.013346 1.813535 3 6 0 -1.481187 -1.543473 -0.158470 4 6 0 -0.682358 -2.124951 0.756874 5 1 0 0.631200 -1.847640 2.478769 6 1 0 -0.512491 -3.200074 0.773891 7 1 0 -1.988101 -2.129641 -0.926042 8 1 0 0.318216 0.626441 2.568455 9 6 0 -1.706964 -0.087542 -0.192415 10 6 0 -1.048229 0.725714 0.863981 11 6 0 -2.470107 0.453995 -1.156353 12 6 0 -1.223560 2.053007 0.975590 13 1 0 -2.947545 -0.127176 -1.931692 14 1 0 -2.666466 1.512777 -1.242532 15 1 0 -1.852376 2.632507 0.314977 16 1 0 -0.742367 2.655090 1.732650 17 16 0 1.884939 0.223320 -0.729451 18 8 0 1.416706 -0.696457 -1.685172 19 8 0 2.027215 1.617013 -0.598693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347224 0.000000 3 C 2.437205 2.831673 0.000000 4 C 1.457987 2.438475 1.346885 0.000000 5 H 1.088879 2.134458 3.392599 2.183405 0.000000 6 H 2.184503 3.394225 2.133540 1.088593 2.458396 7 H 3.441397 3.922330 1.090743 2.130069 4.304997 8 H 2.131342 1.090478 3.922053 3.442837 2.495412 9 C 2.874940 2.525994 1.473725 2.470223 3.962346 10 C 2.469886 1.473597 2.526276 2.876043 3.471336 11 C 4.217223 3.779087 2.442051 3.675248 5.303748 12 C 3.675036 2.441650 3.779832 4.218538 4.573263 13 H 4.876066 4.661863 2.701929 4.043583 5.934608 14 H 4.917889 4.218386 3.452643 4.600802 6.001257 15 H 4.600565 3.452385 4.219093 4.919107 5.560743 16 H 4.045337 2.703175 4.663703 4.878989 4.766336 17 S 3.493127 3.279420 3.844266 3.783457 4.019130 18 O 3.787025 3.908784 3.383199 3.522818 4.390972 19 O 4.286581 3.638784 4.742506 4.814732 4.839778 6 7 8 9 10 6 H 0.000000 7 H 2.492594 0.000000 8 H 4.307290 5.012643 0.000000 9 C 3.471076 2.188016 3.497646 0.000000 10 C 3.963198 3.498656 2.186837 1.487041 0.000000 11 C 4.572781 2.638285 4.656036 1.343438 2.485421 12 C 5.304824 4.657818 2.636168 2.485933 1.343467 13 H 4.763651 2.437566 5.611101 2.136749 3.485773 14 H 5.560264 3.718542 4.921132 2.141123 2.770480 15 H 6.002074 4.923068 3.716710 2.770786 2.141008 16 H 5.937593 5.613747 2.436970 3.486883 2.137903 17 S 4.441546 4.536023 3.673324 3.645108 3.375633 18 O 4.004608 3.771339 4.588036 3.515169 3.820557 19 O 5.615908 5.501576 3.732658 4.124884 3.520253 11 12 13 14 15 11 C 0.000000 12 C 2.942091 0.000000 13 H 1.080212 4.022140 0.000000 14 H 1.080279 2.700720 1.800942 0.000000 15 H 2.700429 1.080573 3.723274 2.083836 0.000000 16 H 4.021971 1.080367 5.102080 3.722734 1.800674 17 S 4.381995 3.989697 4.992106 4.758281 4.567552 18 O 4.087848 4.648678 4.408121 4.663575 5.076365 19 O 4.678622 3.638130 5.437584 4.738780 4.113057 16 17 18 19 16 H 0.000000 17 S 4.344903 0.000000 18 O 5.251283 1.406639 0.000000 19 O 3.766078 1.407026 2.627795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2016992 0.8040745 0.7330876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3378804794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122662051447E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305444 -0.000052999 0.000246000 2 6 -0.000306235 -0.000044163 0.000237299 3 6 -0.000121339 -0.000034456 0.000112227 4 6 -0.000206657 -0.000034699 0.000174222 5 1 -0.000033898 -0.000004000 0.000023781 6 1 -0.000017352 -0.000002694 0.000015014 7 1 -0.000003683 -0.000001545 0.000006821 8 1 -0.000033617 -0.000005211 0.000023205 9 6 -0.000129869 -0.000032398 0.000106929 10 6 -0.000184138 -0.000033688 0.000146607 11 6 -0.000094630 -0.000034409 0.000079727 12 6 -0.000125930 -0.000026126 0.000083839 13 1 -0.000004390 -0.000002432 0.000005136 14 1 -0.000008887 -0.000003049 0.000006824 15 1 0.000000594 -0.000004036 0.000003407 16 1 -0.000014708 -0.000002240 0.000008681 17 16 0.000813832 0.000138704 -0.000695918 18 8 0.000538965 0.000152257 -0.000480701 19 8 0.000237386 0.000027184 -0.000103101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813832 RMS 0.000201757 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004658611 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 11.28729 # 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 -0.017080 -1.324217 1.778094 2 6 0 -0.186954 0.011461 1.823002 3 6 0 -1.485619 -1.544624 -0.154499 4 6 0 -0.689988 -2.126356 0.763442 5 1 0 0.616425 -1.849792 2.490881 6 1 0 -0.520060 -3.201476 0.780641 7 1 0 -1.989809 -2.130546 -0.924050 8 1 0 0.303443 0.624238 2.580049 9 6 0 -1.711809 -0.088777 -0.188364 10 6 0 -1.055347 0.724357 0.869531 11 6 0 -2.473758 0.452708 -1.153284 12 6 0 -1.228320 2.052150 0.978853 13 1 0 -2.949641 -0.128393 -1.929621 14 1 0 -2.670724 1.511395 -1.239229 15 1 0 -1.853340 2.632174 0.315109 16 1 0 -0.748851 2.654137 1.737067 17 16 0 1.896507 0.225017 -0.739427 18 8 0 1.431966 -0.692301 -1.699142 19 8 0 2.034173 1.618389 -0.601648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437232 2.831684 0.000000 4 C 1.457996 2.438436 1.346869 0.000000 5 H 1.088863 2.134418 3.392603 2.183403 0.000000 6 H 2.184491 3.394177 2.133529 1.088601 2.458368 7 H 3.441425 3.922342 1.090743 2.130066 4.305001 8 H 2.131278 1.090461 3.922047 3.442780 2.495342 9 C 2.874957 2.526029 1.473703 2.470179 3.962348 10 C 2.469847 1.473579 2.526271 2.875989 3.471288 11 C 4.217310 3.779213 2.441992 3.675220 5.303836 12 C 3.675016 2.441607 3.779876 4.218544 4.573233 13 H 4.876172 4.661992 2.701875 4.043572 5.934718 14 H 4.918004 4.218551 3.452588 4.600787 6.001387 15 H 4.600566 3.452350 4.219169 4.919146 5.560732 16 H 4.045303 2.703119 4.663737 4.878989 4.766297 17 S 3.521343 3.309450 3.861677 3.804935 4.047015 18 O 3.819715 3.939757 3.409498 3.552960 4.422803 19 O 4.304619 3.659857 4.753265 4.827799 4.858191 6 7 8 9 10 6 H 0.000000 7 H 2.492593 0.000000 8 H 4.307216 5.012639 0.000000 9 C 3.471042 2.187999 3.497676 0.000000 10 C 3.963155 3.498660 2.186826 1.487034 0.000000 11 C 4.572751 2.638173 4.656183 1.343445 2.485450 12 C 5.304856 4.657880 2.636107 2.485904 1.343467 13 H 4.763634 2.437430 5.611250 2.136767 3.485797 14 H 5.560250 3.718429 4.921341 2.141118 2.770512 15 H 6.002151 4.923173 3.716648 2.770755 2.141014 16 H 5.937617 5.613797 2.436890 3.486853 2.137898 17 S 4.459962 4.548210 3.703532 3.663616 3.398755 18 O 4.031834 3.791815 4.617176 3.539776 3.846002 19 O 5.627249 5.509164 3.755922 4.137342 3.536778 11 12 13 14 15 11 C 0.000000 12 C 2.941995 0.000000 13 H 1.080205 4.022056 0.000000 14 H 1.080278 2.700524 1.800928 0.000000 15 H 2.700216 1.080571 3.723092 2.083321 0.000000 16 H 4.021905 1.080356 5.102014 3.722605 1.800651 17 S 4.395718 4.006925 5.002660 4.771181 4.579062 18 O 4.106542 4.666989 4.423753 4.679728 5.089457 19 O 4.688770 3.651026 5.445472 4.749106 4.120796 16 17 18 19 16 H 0.000000 17 S 4.362519 0.000000 18 O 5.268979 1.406529 0.000000 19 O 3.779892 1.406919 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000105 0.7961748 0.7272403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9012712250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 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) = -0.123700527370E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-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 -0.000291829 -0.000049430 0.000236056 2 6 -0.000297141 -0.000040130 0.000230863 3 6 -0.000096194 -0.000029948 0.000097295 4 6 -0.000182930 -0.000028252 0.000158917 5 1 -0.000033411 -0.000003526 0.000022476 6 1 -0.000014649 -0.000002076 0.000013394 7 1 -0.000000375 -0.000000544 0.000005786 8 1 -0.000033955 -0.000005371 0.000022283 9 6 -0.000115904 -0.000028963 0.000099493 10 6 -0.000172835 -0.000030237 0.000141036 11 6 -0.000088904 -0.000031480 0.000077003 12 6 -0.000116470 -0.000023340 0.000078794 13 1 -0.000003634 -0.000002035 0.000004935 14 1 -0.000009166 -0.000003010 0.000007105 15 1 0.000002039 -0.000004331 0.000003541 16 1 -0.000014256 -0.000002068 0.000008161 17 16 0.000746307 0.000121539 -0.000651740 18 8 0.000497131 0.000143056 -0.000451837 19 8 0.000226178 0.000020146 -0.000103564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746307 RMS 0.000187806 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005552993 at pt 34 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 11.59237 # 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 -0.029021 -1.326012 1.788023 2 6 0 -0.199229 0.009591 1.832863 3 6 0 -1.489387 -1.545651 -0.150873 4 6 0 -0.697196 -2.127654 0.769846 5 1 0 0.601139 -1.851924 2.503499 6 1 0 -0.526915 -3.202727 0.787024 7 1 0 -1.990335 -2.131272 -0.922768 8 1 0 0.287803 0.621999 2.592356 9 6 0 -1.716443 -0.089950 -0.184353 10 6 0 -1.062511 0.723047 0.875205 11 6 0 -2.477416 0.451441 -1.150105 12 6 0 -1.233013 2.051354 0.982140 13 1 0 -2.951557 -0.129575 -1.927561 14 1 0 -2.675379 1.509982 -1.235555 15 1 0 -1.853931 2.631932 0.315041 16 1 0 -0.755465 2.653232 1.741637 17 16 0 1.907827 0.226604 -0.749400 18 8 0 1.447041 -0.688143 -1.713230 19 8 0 2.041270 1.619599 -0.604814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.437258 2.831695 0.000000 4 C 1.458003 2.438400 1.346855 0.000000 5 H 1.088849 2.134380 3.392609 2.183404 0.000000 6 H 2.184481 3.394133 2.133519 1.088610 2.458346 7 H 3.441451 3.922354 1.090745 2.130063 4.305007 8 H 2.131214 1.090446 3.922042 3.442725 2.495269 9 C 2.874979 2.526065 1.473683 2.470142 3.962358 10 C 2.469814 1.473562 2.526272 2.875944 3.471246 11 C 4.217413 3.779347 2.441934 3.675205 5.303943 12 C 3.675002 2.441565 3.779933 4.218564 4.573207 13 H 4.876294 4.662131 2.701820 4.043572 5.934849 14 H 4.918139 4.218730 3.452535 4.600787 6.001541 15 H 4.600575 3.452318 4.219261 4.919202 5.560727 16 H 4.045275 2.703064 4.663781 4.879000 4.766260 17 S 3.549720 3.339890 3.878168 3.825806 4.075422 18 O 3.852844 3.971374 3.434951 3.582683 4.455417 19 O 4.323008 3.681607 4.763445 4.840537 4.877198 6 7 8 9 10 6 H 0.000000 7 H 2.492589 0.000000 8 H 4.307147 5.012635 0.000000 9 C 3.471013 2.187984 3.497711 0.000000 10 C 3.963122 3.498672 2.186817 1.487028 0.000000 11 C 4.572730 2.638055 4.656344 1.343451 2.485479 12 C 5.304904 4.657958 2.636045 2.485878 1.343468 13 H 4.763624 2.437283 5.611414 2.136786 3.485822 14 H 5.560246 3.718313 4.921571 2.141113 2.770544 15 H 6.002248 4.923301 3.716587 2.770728 2.141021 16 H 5.937657 5.613861 2.436809 3.486826 2.137895 17 S 4.477598 4.559091 3.734722 3.681687 3.421799 18 O 4.058436 3.810907 4.647405 3.564117 3.871602 19 O 5.638051 5.515793 3.780443 4.149668 3.553550 11 12 13 14 15 11 C 0.000000 12 C 2.941892 0.000000 13 H 1.080198 4.021966 0.000000 14 H 1.080278 2.700310 1.800915 0.000000 15 H 2.699986 1.080570 3.722898 2.082761 0.000000 16 H 4.021836 1.080344 5.101946 3.722467 1.800627 17 S 4.409249 4.024030 5.012838 4.784264 4.590148 18 O 4.125182 4.685355 4.439099 4.696198 5.102274 19 O 4.698984 3.664118 5.453218 4.759897 4.128382 16 17 18 19 16 H 0.000000 17 S 4.380286 0.000000 18 O 5.286957 1.406433 0.000000 19 O 3.794200 1.406821 2.628187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983277 0.7884182 0.7214860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4699847283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 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) = -0.124671160808E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.87D-09 Max=9.30D-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 -0.000278530 -0.000046282 0.000225680 2 6 -0.000287500 -0.000036337 0.000223593 3 6 -0.000073914 -0.000025955 0.000084308 4 6 -0.000161379 -0.000022238 0.000145144 5 1 -0.000032923 -0.000003072 0.000021023 6 1 -0.000012224 -0.000001432 0.000012002 7 1 0.000002611 0.000000508 0.000005169 8 1 -0.000034186 -0.000005608 0.000021077 9 6 -0.000103082 -0.000025961 0.000092575 10 6 -0.000161751 -0.000027074 0.000135435 11 6 -0.000083329 -0.000028800 0.000074198 12 6 -0.000107236 -0.000020882 0.000073796 13 1 -0.000002945 -0.000001647 0.000004775 14 1 -0.000009314 -0.000003093 0.000007296 15 1 0.000003427 -0.000004689 0.000003783 16 1 -0.000013775 -0.000001922 0.000007582 17 16 0.000679700 0.000105286 -0.000609024 18 8 0.000460372 0.000134916 -0.000425177 19 8 0.000215980 0.000014283 -0.000103235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679700 RMS 0.000174600 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749832 at pt 51 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 11.89744 # 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 -0.041170 -1.327766 1.798219 2 6 0 -0.211895 0.007736 1.843093 3 6 0 -1.492501 -1.546557 -0.147575 4 6 0 -0.703985 -2.128847 0.776095 5 1 0 0.585360 -1.854038 2.516593 6 1 0 -0.533068 -3.203830 0.793060 7 1 0 -1.989707 -2.131823 -0.922159 8 1 0 0.271326 0.619725 2.605334 9 6 0 -1.720862 -0.091063 -0.180382 10 6 0 -1.069705 0.721783 0.880991 11 6 0 -2.481072 0.450191 -1.146821 12 6 0 -1.237617 2.050619 0.985442 13 1 0 -2.953294 -0.130727 -1.925510 14 1 0 -2.680412 1.508533 -1.231527 15 1 0 -1.854132 2.631778 0.314775 16 1 0 -0.762177 2.652373 1.746343 17 16 0 1.918831 0.228082 -0.759340 18 8 0 1.461990 -0.683979 -1.727464 19 8 0 2.048524 1.620644 -0.608185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.437283 2.831704 0.000000 4 C 1.458009 2.438365 1.346843 0.000000 5 H 1.088836 2.134343 3.392617 2.183406 0.000000 6 H 2.184473 3.394095 2.133509 1.088618 2.458330 7 H 3.441477 3.922365 1.090747 2.130061 4.305015 8 H 2.131153 1.090433 3.922038 3.442672 2.495195 9 C 2.875007 2.526103 1.473665 2.470111 3.962375 10 C 2.469787 1.473547 2.526277 2.875908 3.471209 11 C 4.217525 3.779487 2.441878 3.675198 5.304063 12 C 3.674994 2.441524 3.779996 4.218592 4.573184 13 H 4.876426 4.662276 2.701767 4.043581 5.934994 14 H 4.918288 4.218917 3.452486 4.600798 6.001713 15 H 4.600590 3.452288 4.219364 4.919268 5.560726 16 H 4.045251 2.703012 4.663831 4.879019 4.766223 17 S 3.578181 3.370638 3.893686 3.846016 4.104279 18 O 3.886437 4.003653 3.459640 3.612049 4.488824 19 O 4.341743 3.704016 4.773069 4.852960 4.896785 6 7 8 9 10 6 H 0.000000 7 H 2.492584 0.000000 8 H 4.307082 5.012634 0.000000 9 C 3.470989 2.187970 3.497749 0.000000 10 C 3.963098 3.498689 2.186810 1.487023 0.000000 11 C 4.572715 2.637936 4.656512 1.343458 2.485507 12 C 5.304963 4.658047 2.635985 2.485855 1.343469 13 H 4.763621 2.437129 5.611586 2.136804 3.485847 14 H 5.560252 3.718195 4.921813 2.141109 2.770575 15 H 6.002356 4.923442 3.716529 2.770705 2.141029 16 H 5.937706 5.613935 2.436730 3.486802 2.137892 17 S 4.494416 4.568625 3.766787 3.699245 3.444673 18 O 4.084476 3.828705 4.678724 3.588253 3.897394 19 O 5.648332 5.521495 3.806176 4.161878 3.570567 11 12 13 14 15 11 C 0.000000 12 C 2.941785 0.000000 13 H 1.080192 4.021872 0.000000 14 H 1.080278 2.700086 1.800903 0.000000 15 H 2.699748 1.080569 3.722696 2.082179 0.000000 16 H 4.021766 1.080334 5.101876 3.722325 1.800604 17 S 4.422513 4.040925 5.022579 4.797453 4.600731 18 O 4.143818 4.703803 4.454217 4.713020 5.114846 19 O 4.709282 3.677397 5.460846 4.771159 4.135815 16 17 18 19 16 H 0.000000 17 S 4.398117 0.000000 18 O 5.305233 1.406351 0.000000 19 O 3.808977 1.406733 2.628326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966586 0.7808101 0.7158284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0441955874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 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) = -0.125578131904E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265454 -0.000043507 0.000214860 2 6 -0.000277324 -0.000032767 0.000215531 3 6 -0.000054277 -0.000022427 0.000073071 4 6 -0.000141825 -0.000016636 0.000132732 5 1 -0.000032417 -0.000002642 0.000019432 6 1 -0.000010052 -0.000000768 0.000010816 7 1 0.000005288 0.000001601 0.000004906 8 1 -0.000034304 -0.000005911 0.000019607 9 6 -0.000091315 -0.000023346 0.000086099 10 6 -0.000150879 -0.000024176 0.000129796 11 6 -0.000077911 -0.000026362 0.000071312 12 6 -0.000098230 -0.000018734 0.000068840 13 1 -0.000002320 -0.000001269 0.000004651 14 1 -0.000009339 -0.000003285 0.000007406 15 1 0.000004754 -0.000005104 0.000004112 16 1 -0.000013269 -0.000001802 0.000006958 17 16 0.000614270 0.000089856 -0.000567714 18 8 0.000427937 0.000127773 -0.000400175 19 8 0.000206667 0.000009505 -0.000102238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614270 RMS 0.000162068 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285376 at pt 34 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 12.20252 # 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 -0.053511 -1.329483 1.808663 2 6 0 -0.224930 0.005897 1.853665 3 6 0 -1.494974 -1.547346 -0.144587 4 6 0 -0.710359 -2.129934 0.782196 5 1 0 0.569110 -1.856136 2.530132 6 1 0 -0.538530 -3.204787 0.798770 7 1 0 -1.987956 -2.132201 -0.922180 8 1 0 0.254047 0.617417 2.618938 9 6 0 -1.725065 -0.092119 -0.176451 10 6 0 -1.076913 0.720565 0.886879 11 6 0 -2.484720 0.448954 -1.143437 12 6 0 -1.242112 2.049943 0.988750 13 1 0 -2.954856 -0.131853 -1.923462 14 1 0 -2.685804 1.507045 -1.227162 15 1 0 -1.853926 2.631709 0.314316 16 1 0 -0.768957 2.651562 1.751166 17 16 0 1.929453 0.229452 -0.769218 18 8 0 1.476868 -0.679804 -1.741869 19 8 0 2.055959 1.621528 -0.611754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347090 0.000000 3 C 2.437307 2.831711 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 1.088824 2.134309 3.392627 2.183411 0.000000 6 H 2.184466 3.394060 2.133499 1.088626 2.458320 7 H 3.441502 3.922377 1.090750 2.130060 4.305026 8 H 2.131093 1.090421 3.922033 3.442621 2.495119 9 C 2.875038 2.526141 1.473649 2.470086 3.962397 10 C 2.469764 1.473534 2.526285 2.875877 3.471176 11 C 4.217643 3.779626 2.441825 3.675199 5.304189 12 C 3.674989 2.441487 3.780063 4.218625 4.573165 13 H 4.876564 4.662421 2.701716 4.043598 5.935148 14 H 4.918444 4.219105 3.452441 4.600818 6.001892 15 H 4.600609 3.452262 4.219471 4.919340 5.560728 16 H 4.045231 2.702964 4.663883 4.879041 4.766189 17 S 3.606647 3.401597 3.908181 3.865514 4.133512 18 O 3.920513 4.036603 3.483645 3.641118 4.523027 19 O 4.360820 3.727065 4.782168 4.865088 4.916942 6 7 8 9 10 6 H 0.000000 7 H 2.492577 0.000000 8 H 4.307022 5.012633 0.000000 9 C 3.470969 2.187958 3.497789 0.000000 10 C 3.963080 3.498709 2.186807 1.487019 0.000000 11 C 4.572707 2.637820 4.656682 1.343465 2.485533 12 C 5.305026 4.658139 2.635931 2.485833 1.343471 13 H 4.763623 2.436977 5.611761 2.136823 3.485872 14 H 5.560265 3.718080 4.922057 2.141107 2.770605 15 H 6.002469 4.923588 3.716477 2.770684 2.141039 16 H 5.937759 5.614011 2.436660 3.486780 2.137891 17 S 4.510380 4.576778 3.799619 3.716219 3.467288 18 O 4.110013 3.845302 4.711126 3.612240 3.923409 19 O 5.658115 5.526309 3.833079 4.173993 3.587829 11 12 13 14 15 11 C 0.000000 12 C 2.941677 0.000000 13 H 1.080187 4.021779 0.000000 14 H 1.080278 2.699862 1.800892 0.000000 15 H 2.699512 1.080569 3.722495 2.081597 0.000000 16 H 4.021697 1.080323 5.101808 3.722185 1.800580 17 S 4.435442 4.057519 5.031829 4.810671 4.610731 18 O 4.162498 4.722356 4.469162 4.730229 5.127202 19 O 4.719680 3.690856 5.468381 4.782901 4.143099 16 17 18 19 16 H 0.000000 17 S 4.415922 0.000000 18 O 5.323816 1.406282 0.000000 19 O 3.824201 1.406654 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950115 0.7733548 0.7102705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6240631424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000531 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -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) = -0.126425074388E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.47D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.97D-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 -0.000252563 -0.000041082 0.000203621 2 6 -0.000266697 -0.000029420 0.000206781 3 6 -0.000037069 -0.000019307 0.000063390 4 6 -0.000124089 -0.000011416 0.000121518 5 1 -0.000031885 -0.000002228 0.000017716 6 1 -0.000008111 -0.000000087 0.000009806 7 1 0.000007680 0.000002719 0.000004973 8 1 -0.000034311 -0.000006271 0.000017906 9 6 -0.000080538 -0.000021088 0.000080026 10 6 -0.000140231 -0.000021524 0.000124122 11 6 -0.000072644 -0.000024144 0.000068342 12 6 -0.000089457 -0.000016880 0.000063928 13 1 -0.000001757 -0.000000901 0.000004555 14 1 -0.000009254 -0.000003574 0.000007442 15 1 0.000006016 -0.000005569 0.000004523 16 1 -0.000012740 -0.000001703 0.000006295 17 16 0.000550383 0.000075200 -0.000527911 18 8 0.000399160 0.000121577 -0.000376356 19 8 0.000198106 0.000005697 -0.000100676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550383 RMS 0.000150178 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190604 at pt 51 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 12.50759 # 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 -0.066032 -1.331163 1.819335 2 6 0 -0.238313 0.004072 1.864552 3 6 0 -1.496819 -1.548017 -0.141890 4 6 0 -0.716323 -2.130920 0.788154 5 1 0 0.552409 -1.858222 2.544079 6 1 0 -0.543317 -3.205600 0.804173 7 1 0 -1.985114 -2.132409 -0.922788 8 1 0 0.235996 0.615075 2.633124 9 6 0 -1.729050 -0.093119 -0.172560 10 6 0 -1.084121 0.719391 0.892856 11 6 0 -2.488354 0.447726 -1.139957 12 6 0 -1.246474 2.049324 0.992054 13 1 0 -2.956247 -0.132959 -1.921414 14 1 0 -2.691533 1.505513 -1.222480 15 1 0 -1.853298 2.631720 0.313666 16 1 0 -0.775772 2.650798 1.756087 17 16 0 1.939630 0.230717 -0.779008 18 8 0 1.491726 -0.675612 -1.756465 19 8 0 2.063596 1.622255 -0.615517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437331 2.831719 0.000000 4 C 1.458020 2.438302 1.346823 0.000000 5 H 1.088813 2.134277 3.392638 2.183418 0.000000 6 H 2.184461 3.394028 2.133491 1.088635 2.458316 7 H 3.441527 3.922388 1.090755 2.130060 4.305039 8 H 2.131037 1.090411 3.922030 3.442573 2.495044 9 C 2.875070 2.526177 1.473636 2.470065 3.962420 10 C 2.469745 1.473521 2.526294 2.875849 3.471146 11 C 4.217760 3.779760 2.441776 3.675204 5.304315 12 C 3.674987 2.441453 3.780128 4.218657 4.573147 13 H 4.876703 4.662562 2.701670 4.043621 5.935303 14 H 4.918600 4.219287 3.452400 4.600842 6.002070 15 H 4.600630 3.452239 4.219575 4.919409 5.560732 16 H 4.045213 2.702921 4.663934 4.879062 4.766157 17 S 3.635043 3.432669 3.921607 3.884252 4.163046 18 O 3.955085 4.070230 3.507043 3.669944 4.558022 19 O 4.380240 3.750740 4.790774 4.876942 4.937657 6 7 8 9 10 6 H 0.000000 7 H 2.492571 0.000000 8 H 4.306965 5.012634 0.000000 9 C 3.470952 2.187947 3.497828 0.000000 10 C 3.963066 3.498730 2.186806 1.487016 0.000000 11 C 4.572702 2.637709 4.656847 1.343471 2.485559 12 C 5.305088 4.658229 2.635886 2.485813 1.343473 13 H 4.763631 2.436832 5.611932 2.136841 3.485897 14 H 5.560283 3.717972 4.922295 2.141105 2.770634 15 H 6.002579 4.923730 3.716435 2.770667 2.141050 16 H 5.937809 5.614084 2.436603 3.486760 2.137891 17 S 4.525457 4.583519 3.833112 3.732541 3.489556 18 O 4.135107 3.860789 4.744599 3.636131 3.949674 19 O 5.667425 5.530277 3.861114 4.186034 3.605340 11 12 13 14 15 11 C 0.000000 12 C 2.941573 0.000000 13 H 1.080183 4.021689 0.000000 14 H 1.080280 2.699647 1.800881 0.000000 15 H 2.699286 1.080570 3.722302 2.081040 0.000000 16 H 4.021633 1.080313 5.101744 3.722054 1.800557 17 S 4.447968 4.073727 5.040532 4.823842 4.620071 18 O 4.181268 4.741031 4.483988 4.747853 5.139365 19 O 4.730201 3.704489 5.475853 4.795132 4.150236 16 17 18 19 16 H 0.000000 17 S 4.433612 0.000000 18 O 5.342712 1.406226 0.000000 19 O 3.839846 1.406583 2.628496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1933956 0.7660560 0.7048149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2097530830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 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) = -0.127215261837E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.12D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-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 -0.000239875 -0.000038979 0.000192050 2 6 -0.000255703 -0.000026284 0.000197452 3 6 -0.000022077 -0.000016556 0.000055086 4 6 -0.000108017 -0.000006562 0.000111377 5 1 -0.000031329 -0.000001836 0.000015896 6 1 -0.000006381 0.000000606 0.000008957 7 1 0.000009796 0.000003855 0.000005316 8 1 -0.000034219 -0.000006682 0.000016003 9 6 -0.000070682 -0.000019149 0.000074300 10 6 -0.000129840 -0.000019085 0.000118453 11 6 -0.000067541 -0.000022131 0.000065320 12 6 -0.000080941 -0.000015314 0.000059069 13 1 -0.000001251 -0.000000548 0.000004480 14 1 -0.000009072 -0.000003946 0.000007414 15 1 0.000007217 -0.000006082 0.000005006 16 1 -0.000012187 -0.000001622 0.000005600 17 16 0.000488497 0.000061322 -0.000489826 18 8 0.000373447 0.000116280 -0.000353311 19 8 0.000190159 0.000002714 -0.000098640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489826 RMS 0.000138926 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502258 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 12.81267 # 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 -0.078717 -1.332810 1.830212 2 6 0 -0.252025 0.002259 1.875727 3 6 0 -1.498051 -1.548575 -0.139466 4 6 0 -0.721882 -2.131805 0.793977 5 1 0 0.535279 -1.860299 2.558399 6 1 0 -0.547441 -3.206273 0.809286 7 1 0 -1.981215 -2.132447 -0.923942 8 1 0 0.217204 0.612697 2.647845 9 6 0 -1.732815 -0.094066 -0.168708 10 6 0 -1.091313 0.718260 0.898911 11 6 0 -2.491966 0.446503 -1.136388 12 6 0 -1.250681 2.048759 0.995344 13 1 0 -2.957469 -0.134052 -1.919363 14 1 0 -2.697582 1.503929 -1.217499 15 1 0 -1.852228 2.631807 0.312826 16 1 0 -0.782588 2.650079 1.761087 17 16 0 1.949304 0.231879 -0.788685 18 8 0 1.506611 -0.671397 -1.771264 19 8 0 2.071460 1.622831 -0.619470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437354 2.831726 0.000000 4 C 1.458025 2.438273 1.346815 0.000000 5 H 1.088804 2.134247 3.392651 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458317 7 H 3.441552 3.922399 1.090759 2.130062 4.305056 8 H 2.130983 1.090402 3.922028 3.442528 2.494971 9 C 2.875101 2.526210 1.473623 2.470046 3.962442 10 C 2.469729 1.473510 2.526303 2.875824 3.471120 11 C 4.217871 3.779884 2.441732 3.675211 5.304432 12 C 3.674984 2.441425 3.780186 4.218684 4.573132 13 H 4.876837 4.662694 2.701631 4.043647 5.935451 14 H 4.918747 4.219456 3.452363 4.600868 6.002235 15 H 4.600650 3.452222 4.219669 4.919470 5.560738 16 H 4.045196 2.702886 4.663977 4.879077 4.766130 17 S 3.663296 3.463764 3.933924 3.902186 4.192809 18 O 3.990158 4.104528 3.529901 3.698572 4.593796 19 O 4.400001 3.775028 4.798919 4.888545 4.958921 6 7 8 9 10 6 H 0.000000 7 H 2.492567 0.000000 8 H 4.306914 5.012637 0.000000 9 C 3.470938 2.187939 3.497866 0.000000 10 C 3.963053 3.498750 2.186809 1.487014 0.000000 11 C 4.572701 2.637609 4.656999 1.343476 2.485583 12 C 5.305141 4.658308 2.635854 2.485794 1.343475 13 H 4.763644 2.436703 5.612092 2.136860 3.485921 14 H 5.560303 3.717875 4.922515 2.141104 2.770661 15 H 6.002676 4.923856 3.716406 2.770654 2.141062 16 H 5.937850 5.614147 2.436566 3.486742 2.137891 17 S 4.539618 4.588824 3.867161 3.748148 3.511395 18 O 4.159803 3.875248 4.779121 3.659970 3.976203 19 O 5.676286 5.533442 3.890242 4.198027 3.623101 11 12 13 14 15 11 C 0.000000 12 C 2.941478 0.000000 13 H 1.080180 4.021605 0.000000 14 H 1.080281 2.699451 1.800871 0.000000 15 H 2.699081 1.080571 3.722124 2.080535 0.000000 16 H 4.021576 1.080304 5.101686 3.721939 1.800533 17 S 4.460027 4.089464 5.048639 4.836893 4.628674 18 O 4.200165 4.759835 4.498742 4.765914 5.151348 19 O 4.740865 3.718287 5.483291 4.807861 4.157226 16 17 18 19 16 H 0.000000 17 S 4.451096 0.000000 18 O 5.361915 1.406182 0.000000 19 O 3.855888 1.406521 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918204 0.7589173 0.6994639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8014604069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127951755900E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-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 -0.000227425 -0.000037174 0.000180235 2 6 -0.000244489 -0.000023359 0.000187691 3 6 -0.000009096 -0.000014133 0.000047995 4 6 -0.000093482 -0.000002052 0.000102210 5 1 -0.000030751 -0.000001466 0.000013996 6 1 -0.000004847 0.000001304 0.000008247 7 1 0.000011656 0.000004997 0.000005893 8 1 -0.000034041 -0.000007139 0.000013934 9 6 -0.000061695 -0.000017499 0.000068908 10 6 -0.000119741 -0.000016845 0.000112820 11 6 -0.000062611 -0.000020305 0.000062257 12 6 -0.000072701 -0.000014021 0.000054283 13 1 -0.000000797 -0.000000209 0.000004423 14 1 -0.000008804 -0.000004389 0.000007328 15 1 0.000008357 -0.000006639 0.000005553 16 1 -0.000011622 -0.000001558 0.000004886 17 16 0.000429096 0.000048272 -0.000453731 18 8 0.000350287 0.000111825 -0.000330719 19 8 0.000182706 0.000000389 -0.000096210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453731 RMS 0.000128324 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015259937 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 13.11774 # 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 -0.091554 -1.334426 1.841273 2 6 0 -0.266045 0.000453 1.887163 3 6 0 -1.498683 -1.549021 -0.137298 4 6 0 -0.727042 -2.132592 0.799669 5 1 0 0.517740 -1.862373 2.573057 6 1 0 -0.550916 -3.206806 0.814128 7 1 0 -1.976290 -2.132318 -0.925603 8 1 0 0.197700 0.610278 2.663060 9 6 0 -1.736360 -0.094964 -0.164897 10 6 0 -1.098476 0.717170 0.905033 11 6 0 -2.495550 0.445279 -1.132733 12 6 0 -1.254710 2.048246 0.998609 13 1 0 -2.958526 -0.135136 -1.917307 14 1 0 -2.703928 1.502289 -1.212236 15 1 0 -1.850694 2.631966 0.311797 16 1 0 -0.789371 2.649403 1.766144 17 16 0 1.958420 0.232944 -0.798227 18 8 0 1.521558 -0.667157 -1.786269 19 8 0 2.079570 1.623261 -0.623607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831733 0.000000 4 C 1.458031 2.438246 1.346808 0.000000 5 H 1.088796 2.134220 3.392665 2.183439 0.000000 6 H 2.184456 3.393975 2.133477 1.088653 2.458324 7 H 3.441579 3.922411 1.090765 2.130067 4.305076 8 H 2.130933 1.090395 3.922027 3.442486 2.494901 9 C 2.875129 2.526238 1.473612 2.470027 3.962460 10 C 2.469713 1.473501 2.526310 2.875797 3.471096 11 C 4.217968 3.779992 2.441693 3.675216 5.304532 12 C 3.674981 2.441402 3.780231 4.218699 4.573118 13 H 4.876961 4.662813 2.701600 4.043675 5.935583 14 H 4.918878 4.219603 3.452332 4.600891 6.002377 15 H 4.600667 3.452209 4.219746 4.919515 5.560743 16 H 4.045180 2.702859 4.664009 4.879081 4.766106 17 S 3.691341 3.494798 3.945097 3.919277 4.222732 18 O 4.025722 4.139484 3.552273 3.727033 4.630325 19 O 4.420105 3.799919 4.806637 4.899920 4.980725 6 7 8 9 10 6 H 0.000000 7 H 2.492565 0.000000 8 H 4.306867 5.012641 0.000000 9 C 3.470925 2.187933 3.497899 0.000000 10 C 3.963038 3.498767 2.186815 1.487013 0.000000 11 C 4.572701 2.637525 4.657131 1.343481 2.485605 12 C 5.305180 4.658368 2.635838 2.485777 1.343477 13 H 4.763662 2.436596 5.612233 2.136877 3.485945 14 H 5.560322 3.717793 4.922707 2.141104 2.770688 15 H 6.002751 4.923956 3.716393 2.770643 2.141075 16 H 5.937876 5.614191 2.436554 3.486726 2.137892 17 S 4.552838 4.592672 3.901669 3.762981 3.532730 18 O 4.184140 3.888752 4.814661 3.683786 4.003004 19 O 5.684724 5.535845 3.920427 4.209992 3.641115 11 12 13 14 15 11 C 0.000000 12 C 2.941396 0.000000 13 H 1.080177 4.021531 0.000000 14 H 1.080283 2.699284 1.800862 0.000000 15 H 2.698909 1.080572 3.721969 2.080109 0.000000 16 H 4.021530 1.080296 5.101637 3.721847 1.800510 17 S 4.471558 4.104649 5.056103 4.849755 4.636466 18 O 4.219216 4.778767 4.513466 4.784427 5.163156 19 O 4.751692 3.732240 5.490722 4.821096 4.164066 16 17 18 19 16 H 0.000000 17 S 4.468292 0.000000 18 O 5.381412 1.406149 0.000000 19 O 3.872299 1.406468 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1902955 0.7519420 0.6942197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3994189188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 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) = -0.128637509089E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.40D-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 -0.000215289 -0.000035649 0.000168300 2 6 -0.000233187 -0.000020638 0.000177644 3 6 0.000002071 -0.000012004 0.000041969 4 6 -0.000080372 0.000002130 0.000093927 5 1 -0.000030158 -0.000001118 0.000012036 6 1 -0.000003486 0.000002006 0.000007659 7 1 0.000013281 0.000006138 0.000006663 8 1 -0.000033792 -0.000007637 0.000011723 9 6 -0.000053523 -0.000016108 0.000063821 10 6 -0.000109985 -0.000014780 0.000107284 11 6 -0.000057864 -0.000018650 0.000059184 12 6 -0.000064776 -0.000012996 0.000049593 13 1 -0.000000393 0.000000118 0.000004379 14 1 -0.000008465 -0.000004892 0.000007199 15 1 0.000009443 -0.000007239 0.000006159 16 1 -0.000011048 -0.000001508 0.000004161 17 16 0.000372696 0.000036143 -0.000419907 18 8 0.000329225 0.000108140 -0.000308335 19 8 0.000175621 -0.000001454 -0.000093460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419907 RMS 0.000118397 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018507266 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 13.42281 # 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 -0.104531 -1.336015 1.852497 2 6 0 -0.280358 -0.001347 1.898835 3 6 0 -1.498728 -1.549357 -0.135371 4 6 0 -0.731805 -2.133283 0.805233 5 1 0 0.499811 -1.864450 2.588016 6 1 0 -0.553752 -3.207202 0.818712 7 1 0 -1.970371 -2.132021 -0.927733 8 1 0 0.177510 0.607816 2.678724 9 6 0 -1.739683 -0.095816 -0.161126 10 6 0 -1.105596 0.716118 0.911209 11 6 0 -2.499101 0.444049 -1.129000 12 6 0 -1.258535 2.047782 1.001838 13 1 0 -2.959421 -0.136217 -1.915243 14 1 0 -2.710552 1.500584 -1.206709 15 1 0 -1.848675 2.632193 0.310579 16 1 0 -0.796085 2.648767 1.771241 17 16 0 1.966933 0.233917 -0.807618 18 8 0 1.536594 -0.662889 -1.801469 19 8 0 2.087944 1.623554 -0.627925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831741 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134195 3.392681 2.183453 0.000000 6 H 2.184456 3.393952 2.133472 1.088662 2.458336 7 H 3.441607 3.922423 1.090771 2.130074 4.305100 8 H 2.130886 1.090390 3.922028 3.442448 2.494835 9 C 2.875152 2.526261 1.473603 2.470008 3.962472 10 C 2.469698 1.473493 2.526313 2.875767 3.471073 11 C 4.218047 3.780077 2.441662 3.675218 5.304607 12 C 3.674973 2.441386 3.780257 4.218697 4.573106 13 H 4.877067 4.662913 2.701580 4.043703 5.935690 14 H 4.918982 4.219721 3.452307 4.600907 6.002485 15 H 4.600677 3.452204 4.219798 4.919537 5.560747 16 H 4.045163 2.702843 4.664024 4.879069 4.766089 17 S 3.719121 3.525699 3.955096 3.935494 4.252755 18 O 4.061756 4.175069 3.574197 3.755342 4.667575 19 O 4.440551 3.825399 4.813958 4.911085 5.003061 6 7 8 9 10 6 H 0.000000 7 H 2.492567 0.000000 8 H 4.306825 5.012647 0.000000 9 C 3.470913 2.187930 3.497925 0.000000 10 C 3.963020 3.498777 2.186825 1.487012 0.000000 11 C 4.572701 2.637461 4.657234 1.343484 2.485625 12 C 5.305196 4.658402 2.635844 2.485759 1.343478 13 H 4.763686 2.436521 5.612348 2.136895 3.485968 14 H 5.560339 3.717731 4.922858 2.141103 2.770712 15 H 6.002795 4.924019 3.716402 2.770634 2.141090 16 H 5.937879 5.614209 2.436575 3.486711 2.137893 17 S 4.565096 4.595046 3.936549 3.776993 3.553494 18 O 4.208138 3.901354 4.851178 3.707598 4.030068 19 O 5.692761 5.537522 3.951634 4.221950 3.659382 11 12 13 14 15 11 C 0.000000 12 C 2.941332 0.000000 13 H 1.080176 4.021470 0.000000 14 H 1.080286 2.699159 1.800854 0.000000 15 H 2.698780 1.080574 3.721845 2.079791 0.000000 16 H 4.021498 1.080289 5.101600 3.721786 1.800487 17 S 4.482510 4.119208 5.062884 4.862364 4.643377 18 O 4.238438 4.797813 4.528187 4.803395 5.174780 19 O 4.762698 3.746334 5.498170 4.834840 4.170745 16 17 18 19 16 H 0.000000 17 S 4.485118 0.000000 18 O 5.401177 1.406127 0.000000 19 O 3.889047 1.406423 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888309 0.7451333 0.6890844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0039100909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000493 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -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) = -0.129275421290E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-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 -0.000203545 -0.000034389 0.000156360 2 6 -0.000221935 -0.000018118 0.000167442 3 6 0.000011608 -0.000010134 0.000036864 4 6 -0.000068586 0.000006003 0.000086465 5 1 -0.000029562 -0.000000794 0.000010037 6 1 -0.000002290 0.000002709 0.000007183 7 1 0.000014692 0.000007274 0.000007596 8 1 -0.000033491 -0.000008171 0.000009403 9 6 -0.000046109 -0.000014956 0.000059031 10 6 -0.000100607 -0.000012876 0.000101889 11 6 -0.000053320 -0.000017145 0.000056125 12 6 -0.000057195 -0.000012227 0.000045029 13 1 -0.000000034 0.000000428 0.000004346 14 1 -0.000008067 -0.000005445 0.000007032 15 1 0.000010475 -0.000007881 0.000006822 16 1 -0.000010473 -0.000001470 0.000003435 17 16 0.000319794 0.000025071 -0.000388604 18 8 0.000309853 0.000105133 -0.000285999 19 8 0.000168793 -0.000003012 -0.000090456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388604 RMS 0.000109170 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022290253 at pt 101 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 13.72789 # 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 -0.117637 -1.337584 1.863863 2 6 0 -0.294948 -0.003149 1.910719 3 6 0 -1.498197 -1.549584 -0.133672 4 6 0 -0.736179 -2.133882 0.810672 5 1 0 0.481507 -1.866538 2.603243 6 1 0 -0.555962 -3.207462 0.823052 7 1 0 -1.963483 -2.131556 -0.930298 8 1 0 0.156657 0.605302 2.694798 9 6 0 -1.742782 -0.096623 -0.157399 10 6 0 -1.112659 0.715101 0.917429 11 6 0 -2.502611 0.442809 -1.125195 12 6 0 -1.262131 2.047362 1.005021 13 1 0 -2.960156 -0.137299 -1.913171 14 1 0 -2.717436 1.498809 -1.200935 15 1 0 -1.846145 2.632482 0.309170 16 1 0 -0.802696 2.648169 1.776357 17 16 0 1.974805 0.234808 -0.816847 18 8 0 1.551731 -0.658595 -1.816846 19 8 0 2.096597 1.623718 -0.632417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831750 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392697 2.183471 0.000000 6 H 2.184459 3.393932 2.133469 1.088672 2.458353 7 H 3.441638 3.922436 1.090777 2.130084 4.305128 8 H 2.130844 1.090385 3.922030 3.442414 2.494775 9 C 2.875166 2.526277 1.473595 2.469987 3.962475 10 C 2.469681 1.473486 2.526311 2.875732 3.471051 11 C 4.218100 3.780136 2.441638 3.675214 5.304648 12 C 3.674961 2.441378 3.780260 4.218672 4.573095 13 H 4.877149 4.662989 2.701571 4.043728 5.935765 14 H 4.919052 4.219801 3.452289 4.600912 6.002547 15 H 4.600677 3.452205 4.219816 4.919527 5.560747 16 H 4.045144 2.702840 4.664018 4.879035 4.766077 17 S 3.746590 3.556406 3.963903 3.950816 4.282828 18 O 4.098223 4.211244 3.595691 3.783497 4.705496 19 O 4.461341 3.851458 4.820907 4.922061 5.025923 6 7 8 9 10 6 H 0.000000 7 H 2.492574 0.000000 8 H 4.306789 5.012654 0.000000 9 C 3.470900 2.187929 3.497941 0.000000 10 C 3.962994 3.498778 2.186838 1.487012 0.000000 11 C 4.572701 2.637423 4.657301 1.343486 2.485642 12 C 5.305183 4.658401 2.635876 2.485742 1.343478 13 H 4.763714 2.436484 5.612429 2.136911 3.485989 14 H 5.560350 3.717693 4.922956 2.141103 2.770735 15 H 6.002799 4.924033 3.716435 2.770629 2.141105 16 H 5.937852 5.614194 2.436636 3.486697 2.137893 17 S 4.576383 4.595940 3.971722 3.790142 3.573630 18 O 4.231803 3.913095 4.888619 3.731406 4.057373 19 O 5.700418 5.538508 3.983829 4.233917 3.677899 11 12 13 14 15 11 C 0.000000 12 C 2.941291 0.000000 13 H 1.080176 4.021426 0.000000 14 H 1.080288 2.699085 1.800845 0.000000 15 H 2.698706 1.080576 3.721761 2.079610 0.000000 16 H 4.021483 1.080282 5.101576 3.721764 1.800464 17 S 4.492839 4.133075 5.068948 4.874664 4.649345 18 O 4.257835 4.816944 4.542922 4.822813 5.186201 19 O 4.773897 3.760550 5.505658 4.849096 4.177249 16 17 18 19 16 H 0.000000 17 S 4.501504 0.000000 18 O 5.421173 1.406115 0.000000 19 O 3.906097 1.406385 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874364 0.7384942 0.6840598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6152578249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 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) = -0.129868356757E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.30D-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=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.22D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.30D-09 Max=8.04D-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 -0.000192263 -0.000033384 0.000144523 2 6 -0.000210865 -0.000015785 0.000157221 3 6 0.000019689 -0.000008507 0.000032565 4 6 -0.000058033 0.000009590 0.000079759 5 1 -0.000028974 -0.000000492 0.000008016 6 1 -0.000001245 0.000003410 0.000006806 7 1 0.000015909 0.000008398 0.000008663 8 1 -0.000033152 -0.000008739 0.000006995 9 6 -0.000039417 -0.000014009 0.000054518 10 6 -0.000091652 -0.000011105 0.000096688 11 6 -0.000048989 -0.000015775 0.000053112 12 6 -0.000049997 -0.000011713 0.000040622 13 1 0.000000286 0.000000727 0.000004318 14 1 -0.000007616 -0.000006040 0.000006835 15 1 0.000011457 -0.000008567 0.000007539 16 1 -0.000009904 -0.000001443 0.000002714 17 16 0.000270830 0.000015237 -0.000360006 18 8 0.000291814 0.000102676 -0.000263632 19 8 0.000162121 -0.000004479 -0.000087255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360006 RMS 0.000100657 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026655832 at pt 67 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.03296 # 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 -0.130864 -1.339138 1.875350 2 6 0 -0.309802 -0.004957 1.922791 3 6 0 -1.497103 -1.549704 -0.132188 4 6 0 -0.740166 -2.134390 0.815989 5 1 0 0.462841 -1.868646 2.618704 6 1 0 -0.557557 -3.207590 0.827160 7 1 0 -1.955654 -2.130920 -0.933267 8 1 0 0.135162 0.602731 2.711241 9 6 0 -1.745657 -0.097390 -0.153717 10 6 0 -1.119653 0.714115 0.923682 11 6 0 -2.506073 0.441555 -1.121323 12 6 0 -1.265475 2.046981 1.008147 13 1 0 -2.960732 -0.138387 -1.911091 14 1 0 -2.724560 1.496958 -1.194931 15 1 0 -1.843078 2.632827 0.307571 16 1 0 -0.809169 2.647602 1.781477 17 16 0 1.982013 0.235628 -0.825911 18 8 0 1.566969 -0.654279 -1.832366 19 8 0 2.105538 1.623762 -0.637074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458054 2.438178 1.346792 0.000000 5 H 1.088778 2.134152 3.392714 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458376 7 H 3.441672 3.922450 1.090783 2.130097 4.305160 8 H 2.130807 1.090381 3.922034 3.442385 2.494722 9 C 2.875171 2.526284 1.473588 2.469962 3.962465 10 C 2.469661 1.473480 2.526302 2.875689 3.471029 11 C 4.218121 3.780161 2.441623 3.675201 5.304648 12 C 3.674941 2.441380 3.780233 4.218618 4.573085 13 H 4.877202 4.663034 2.701578 4.043749 5.935798 14 H 4.919078 4.219833 3.452278 4.600902 6.002551 15 H 4.600666 3.452214 4.219793 4.919478 5.560743 16 H 4.045122 2.702852 4.663984 4.878973 4.766073 17 S 3.773717 3.586873 3.971512 3.965233 4.312913 18 O 4.135073 4.247952 3.616757 3.811481 4.744029 19 O 4.482471 3.878080 4.827506 4.932862 5.049303 6 7 8 9 10 6 H 0.000000 7 H 2.492588 0.000000 8 H 4.306758 5.012663 0.000000 9 C 3.470886 2.187931 3.497947 0.000000 10 C 3.962958 3.498768 2.186855 1.487013 0.000000 11 C 4.572698 2.637415 4.657322 1.343487 2.485658 12 C 5.305132 4.658357 2.635938 2.485725 1.343477 13 H 4.763746 2.436496 5.612466 2.136926 3.486010 14 H 5.560353 3.717685 4.922990 2.141102 2.770755 15 H 6.002751 4.923986 3.716498 2.770625 2.141120 16 H 5.937786 5.614137 2.436744 3.486683 2.137893 17 S 4.586699 4.595355 4.007126 3.802403 3.593098 18 O 4.255125 3.923993 4.926917 3.755194 4.084880 19 O 5.707716 5.538830 4.016976 4.245904 3.696657 11 12 13 14 15 11 C 0.000000 12 C 2.941279 0.000000 13 H 1.080176 4.021403 0.000000 14 H 1.080291 2.699075 1.800837 0.000000 15 H 2.698698 1.080578 3.721725 2.079596 0.000000 16 H 4.021489 1.080277 5.101570 3.721788 1.800440 17 S 4.502510 4.146196 5.074271 4.886609 4.654317 18 O 4.277395 4.836120 4.557677 4.842661 5.197386 19 O 4.785297 3.774863 5.513200 4.863859 4.183556 16 17 18 19 16 H 0.000000 17 S 4.517387 0.000000 18 O 5.441352 1.406111 0.000000 19 O 3.923411 1.406355 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861220 0.7320268 0.6791471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2338129736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 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) = -0.130419129170E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.98D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=7.89D-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 -0.000181509 -0.000032614 0.000132882 2 6 -0.000200079 -0.000013637 0.000147081 3 6 0.000026478 -0.000007092 0.000028966 4 6 -0.000048637 0.000012909 0.000073758 5 1 -0.000028404 -0.000000211 0.000005988 6 1 -0.000000336 0.000004107 0.000006519 7 1 0.000016952 0.000009509 0.000009843 8 1 -0.000032790 -0.000009337 0.000004523 9 6 -0.000033397 -0.000013250 0.000050270 10 6 -0.000083155 -0.000009453 0.000091723 11 6 -0.000044869 -0.000014527 0.000050160 12 6 -0.000043216 -0.000011439 0.000036399 13 1 0.000000566 0.000001012 0.000004297 14 1 -0.000007128 -0.000006665 0.000006618 15 1 0.000012393 -0.000009295 0.000008310 16 1 -0.000009348 -0.000001426 0.000002007 17 16 0.000226199 0.000006817 -0.000334135 18 8 0.000274766 0.000100590 -0.000241293 19 8 0.000155516 -0.000005999 -0.000083918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334135 RMS 0.000092855 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031734391 at pt 287 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.33803 # 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 -0.144206 -1.340685 1.886939 2 6 0 -0.324909 -0.006780 1.935029 3 6 0 -1.495457 -1.549718 -0.130908 4 6 0 -0.743776 -2.134812 0.821184 5 1 0 0.443820 -1.870784 2.634368 6 1 0 -0.558550 -3.207587 0.831048 7 1 0 -1.946906 -2.130112 -0.936611 8 1 0 0.113042 0.600093 2.728016 9 6 0 -1.748306 -0.098118 -0.150083 10 6 0 -1.126566 0.713156 0.929957 11 6 0 -2.509482 0.440283 -1.117393 12 6 0 -1.268542 2.046635 1.011209 13 1 0 -2.961149 -0.139484 -1.909006 14 1 0 -2.731904 1.495022 -1.188713 15 1 0 -1.839451 2.633224 0.305780 16 1 0 -0.815472 2.647062 1.786583 17 16 0 1.988543 0.236390 -0.834811 18 8 0 1.582296 -0.649951 -1.847986 19 8 0 2.114768 1.623696 -0.641887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392732 2.183513 0.000000 6 H 2.184471 3.393896 2.133467 1.088693 2.458404 7 H 3.441709 3.922465 1.090789 2.130115 4.305197 8 H 2.130775 1.090378 3.922041 3.442361 2.494678 9 C 2.875164 2.526280 1.473582 2.469931 3.962440 10 C 2.469637 1.473476 2.526285 2.875636 3.471005 11 C 4.218103 3.780146 2.441619 3.675175 5.304596 12 C 3.674911 2.441393 3.780169 4.218529 4.573074 13 H 4.877218 4.663044 2.701601 4.043763 5.935779 14 H 4.919050 4.219810 3.452274 4.600873 6.002485 15 H 4.600638 3.452232 4.219720 4.919381 5.560732 16 H 4.045095 2.702881 4.663916 4.878878 4.766077 17 S 3.800488 3.617071 3.977929 3.978754 4.342989 18 O 4.172240 4.285125 3.637375 3.839257 4.783101 19 O 4.503941 3.905249 4.833775 4.943504 5.073195 6 7 8 9 10 6 H 0.000000 7 H 2.492610 0.000000 8 H 4.306733 5.012674 0.000000 9 C 3.470869 2.187937 3.497937 0.000000 10 C 3.962909 3.498743 2.186876 1.487014 0.000000 11 C 4.572692 2.637443 4.657289 1.343486 2.485670 12 C 5.305035 4.658261 2.636036 2.485707 1.343475 13 H 4.763783 2.436563 5.612450 2.136940 3.486029 14 H 5.560345 3.717711 4.922944 2.141101 2.770773 15 H 6.002640 4.923865 3.716595 2.770622 2.141136 16 H 5.937674 5.614029 2.436907 3.486670 2.137892 17 S 4.596057 4.593305 4.042712 3.813763 3.611871 18 O 4.278077 3.934050 4.965995 3.778928 4.112537 19 O 5.714671 5.538514 4.051039 4.257916 3.715646 11 12 13 14 15 11 C 0.000000 12 C 2.941300 0.000000 13 H 1.080178 4.021404 0.000000 14 H 1.080293 2.699140 1.800830 0.000000 15 H 2.698769 1.080580 3.721746 2.079780 0.000000 16 H 4.021520 1.080273 5.101583 3.721866 1.800417 17 S 4.511502 4.158530 5.078842 4.898165 4.658250 18 O 4.297094 4.855290 4.572439 4.862907 5.208291 19 O 4.796901 3.789246 5.520809 4.879119 4.189638 16 17 18 19 16 H 0.000000 17 S 4.532720 0.000000 18 O 5.461655 1.406115 0.000000 19 O 3.940946 1.406332 2.628245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1848973 0.7257325 0.6743466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8599338504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 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) = -0.130930467688E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.19D-09 Max=7.75D-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 -0.000171332 -0.000032069 0.000121517 2 6 -0.000189659 -0.000011648 0.000137101 3 6 0.000032116 -0.000005872 0.000025980 4 6 -0.000040322 0.000015983 0.000068413 5 1 -0.000027861 0.000000050 0.000003963 6 1 0.000000444 0.000004801 0.000006311 7 1 0.000017841 0.000010608 0.000011118 8 1 -0.000032417 -0.000009960 0.000002004 9 6 -0.000028000 -0.000012656 0.000046283 10 6 -0.000075120 -0.000007908 0.000087020 11 6 -0.000040972 -0.000013381 0.000047289 12 6 -0.000036891 -0.000011401 0.000032398 13 1 0.000000815 0.000001284 0.000004279 14 1 -0.000006609 -0.000007315 0.000006386 15 1 0.000013282 -0.000010068 0.000009133 16 1 -0.000008812 -0.000001417 0.000001321 17 16 0.000186174 -0.000000016 -0.000310917 18 8 0.000258417 0.000098690 -0.000219094 19 8 0.000148906 -0.000007704 -0.000080504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310917 RMS 0.000085746 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037557429 at pt 382 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.64310 # 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 -0.157664 -1.342232 1.898613 2 6 0 -0.340261 -0.008624 1.947411 3 6 0 -1.493272 -1.549628 -0.129823 4 6 0 -0.747017 -2.135151 0.826262 5 1 0 0.424448 -1.872966 2.650205 6 1 0 -0.558959 -3.207456 0.834727 7 1 0 -1.937265 -2.129129 -0.940306 8 1 0 0.090311 0.597377 2.745087 9 6 0 -1.750728 -0.098812 -0.146500 10 6 0 -1.133388 0.712219 0.936245 11 6 0 -2.512829 0.438989 -1.113413 12 6 0 -1.271311 2.046317 1.014199 13 1 0 -2.961408 -0.140593 -1.906918 14 1 0 -2.739448 1.492998 -1.182297 15 1 0 -1.835239 2.633664 0.303801 16 1 0 -0.821577 2.646541 1.791665 17 16 0 1.994399 0.237111 -0.843558 18 8 0 1.597684 -0.645622 -1.863652 19 8 0 2.124286 1.623530 -0.646846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346935 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438143 1.346785 0.000000 5 H 1.088772 2.134121 3.392750 2.183539 0.000000 6 H 2.184480 3.393880 2.133469 1.088703 2.458438 7 H 3.441750 3.922482 1.090795 2.130137 4.305238 8 H 2.130749 1.090375 3.922050 3.442342 2.494643 9 C 2.875141 2.526265 1.473577 2.469894 3.962395 10 C 2.469608 1.473473 2.526256 2.875569 3.470980 11 C 4.218038 3.780086 2.441627 3.675136 5.304484 12 C 3.674869 2.441418 3.780063 4.218398 4.573062 13 H 4.877191 4.663012 2.701643 4.043768 5.935699 14 H 4.918958 4.219720 3.452280 4.600821 6.002335 15 H 4.600591 3.452260 4.219586 4.919227 5.560712 16 H 4.045062 2.702929 4.663810 4.878744 4.766090 17 S 3.826905 3.646990 3.983178 3.991402 4.373049 18 O 4.209649 4.322684 3.657513 3.866776 4.822630 19 O 4.525748 3.932949 4.839728 4.954000 5.097596 6 7 8 9 10 6 H 0.000000 7 H 2.492640 0.000000 8 H 4.306714 5.012685 0.000000 9 C 3.470848 2.187946 3.497911 0.000000 10 C 3.962844 3.498702 2.186902 1.487016 0.000000 11 C 4.572681 2.637511 4.657192 1.343483 2.485680 12 C 5.304883 4.658103 2.636174 2.485687 1.343471 13 H 4.763825 2.436696 5.612374 2.136952 3.486047 14 H 5.560323 3.717776 4.922806 2.141098 2.770788 15 H 6.002454 4.923658 3.716730 2.770621 2.141151 16 H 5.937506 5.613861 2.437134 3.486656 2.137889 17 S 4.604489 4.589818 4.078445 3.824227 3.629942 18 O 4.300622 3.943250 5.005766 3.802561 4.140279 19 O 5.721301 5.537577 4.085982 4.269958 3.734850 11 12 13 14 15 11 C 0.000000 12 C 2.941361 0.000000 13 H 1.080180 4.021434 0.000000 14 H 1.080295 2.699293 1.800822 0.000000 15 H 2.698930 1.080582 3.721833 2.080193 0.000000 16 H 4.021579 1.080270 5.101618 3.722008 1.800393 17 S 4.519810 4.170054 5.082659 4.909309 4.661119 18 O 4.316892 4.874392 4.587184 4.883509 5.218863 19 O 4.808706 3.803669 5.528489 4.894860 4.195466 16 17 18 19 16 H 0.000000 17 S 4.547469 0.000000 18 O 5.482016 1.406126 0.000000 19 O 3.958661 1.406315 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837713 0.7196110 0.6696577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4939547609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 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) = -0.131404975269E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=7.62D-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 -0.000161733 -0.000031732 0.000110476 2 6 -0.000179666 -0.000009815 0.000127334 3 6 0.000036720 -0.000004842 0.000023545 4 6 -0.000033020 0.000018835 0.000063671 5 1 -0.000027350 0.000000298 0.000001944 6 1 0.000001110 0.000005490 0.000006172 7 1 0.000018598 0.000011692 0.000012473 8 1 -0.000032031 -0.000010595 -0.000000526 9 6 -0.000023189 -0.000012208 0.000042535 10 6 -0.000067571 -0.000006463 0.000082604 11 6 -0.000037282 -0.000012319 0.000044499 12 6 -0.000031041 -0.000011576 0.000028636 13 1 0.000001033 0.000001549 0.000004270 14 1 -0.000006063 -0.000007986 0.000006139 15 1 0.000014126 -0.000010882 0.000010005 16 1 -0.000008310 -0.000001417 0.000000666 17 16 0.000150920 -0.000005119 -0.000290133 18 8 0.000242508 0.000096738 -0.000197247 19 8 0.000142238 -0.000009648 -0.000077064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290133 RMS 0.000079286 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044120507 at pt 382 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.94818 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 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 0.169474 -1.283295 1.600013 2 6 0 0.235048 0.103270 1.458004 3 6 0 -0.926541 -1.380408 -0.531881 4 6 0 -0.436655 -2.052532 0.598137 5 1 0 0.689868 -1.776590 2.421675 6 1 0 -0.390417 -3.135439 0.621997 7 1 0 -1.225824 -1.936127 -1.423393 8 1 0 0.778167 0.702219 2.189644 9 6 0 -1.466381 -0.001046 -0.374651 10 6 0 -0.824335 0.803203 0.698554 11 6 0 -2.453928 0.445123 -1.162087 12 6 0 -1.167835 2.069680 0.975687 13 1 0 -2.906333 -0.145647 -1.945731 14 1 0 -2.879407 1.436297 -1.078685 15 1 0 -1.933623 2.612951 0.443141 16 1 0 -0.697453 2.654874 1.751968 17 16 0 1.568436 0.125629 -0.414403 18 8 0 0.728523 -0.819552 -1.190690 19 8 0 1.831023 1.514752 -0.615880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395360 0.000000 3 C 2.399094 2.740480 0.000000 4 C 1.401026 2.416203 1.403096 0.000000 5 H 1.090540 2.160879 3.390166 2.161131 0.000000 6 H 2.168048 3.402845 2.167717 1.084156 2.500465 7 H 3.393234 3.820437 1.092332 2.173229 4.298823 8 H 2.158806 1.090421 3.827541 3.405488 2.491211 9 C 2.866964 2.502872 1.489560 2.493040 3.952393 10 C 2.480677 1.479514 2.508501 2.883679 3.452142 11 C 4.183164 3.769924 2.462242 3.661429 5.259545 12 C 3.663417 2.463225 3.772810 4.203547 4.509516 13 H 4.829817 4.638496 2.728220 4.025765 5.887858 14 H 4.885416 4.232208 3.470809 4.577194 5.942633 15 H 4.576255 3.468657 4.232234 4.902211 5.483190 16 H 4.035323 2.732518 4.642408 4.853763 4.691593 17 S 2.828434 2.298768 2.916652 3.128900 3.526140 18 O 2.883681 2.847928 1.867572 2.465316 3.737191 19 O 3.937004 2.973283 3.999146 4.397923 4.621895 6 7 8 9 10 6 H 0.000000 7 H 2.513936 0.000000 8 H 4.307056 4.902132 0.000000 9 C 3.460553 2.214106 3.479683 0.000000 10 C 3.963212 3.488235 2.191246 1.486879 0.000000 11 C 4.501273 2.692002 4.663329 1.339541 2.499156 12 C 5.274727 4.669630 2.670312 2.490070 1.341178 13 H 4.675673 2.510531 5.603191 2.136039 3.496753 14 H 5.476146 3.771791 4.959708 2.135009 2.789751 15 H 5.954618 4.967801 3.748997 2.778503 2.137977 16 H 5.907524 5.607084 2.486338 3.488219 2.134119 17 S 3.942816 3.616184 2.781734 3.037719 2.724543 18 O 3.146616 2.262822 3.707413 2.480619 2.934952 19 O 5.300134 4.680274 3.104783 3.637129 3.047124 11 12 13 14 15 11 C 0.000000 12 C 2.977129 0.000000 13 H 1.080638 4.057676 0.000000 14 H 1.081857 2.747926 1.804174 0.000000 15 H 2.747172 1.079435 3.776604 2.143590 0.000000 16 H 4.057083 1.079964 5.137611 3.776036 1.800806 17 S 4.103720 3.633024 4.737311 4.684275 4.380248 18 O 3.424648 4.078850 3.773117 4.256590 4.640959 19 O 4.450085 3.440084 5.193070 4.733762 4.062035 16 17 18 19 16 H 0.000000 17 S 4.027964 0.000000 18 O 4.771192 1.483726 0.000000 19 O 3.646885 1.428008 2.644786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977258 1.1074102 0.9395771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8907284393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= 0.018470 0.004420 -0.014416 Rot= 0.999996 -0.000920 -0.002613 -0.000952 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908138798064E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.90D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-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 -0.000258681 -0.001373268 -0.000541307 2 6 0.002866875 0.001030933 -0.003486208 3 6 0.005334657 0.002580621 -0.003255867 4 6 0.001055135 0.000018196 0.001268380 5 1 -0.000280628 0.000107184 0.000124160 6 1 -0.000318154 0.000081045 0.000074689 7 1 0.000168121 0.000027432 -0.000097015 8 1 0.000058078 -0.000024548 -0.000091524 9 6 0.000022570 0.000346338 -0.000216322 10 6 0.000023929 0.000191222 0.000045729 11 6 -0.000153151 -0.000215423 0.000120237 12 6 -0.000113726 0.000010918 0.000180034 13 1 0.000028540 -0.000001824 -0.000020144 14 1 -0.000085934 -0.000065098 0.000067438 15 1 -0.000038294 -0.000007199 0.000047811 16 1 0.000011769 0.000006370 -0.000000395 17 16 -0.001668146 -0.000022933 0.004336851 18 8 -0.006037196 -0.002669429 0.001543946 19 8 -0.000615765 -0.000020536 -0.000100494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006037196 RMS 0.001571057 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 = 0.000005495 at pt 47 Maximum DWI gradient std dev = 0.038534027 at pt 36 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.30504 # 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 0.168402 -1.287909 1.597657 2 6 0 0.247517 0.106478 1.442743 3 6 0 -0.902777 -1.369916 -0.545109 4 6 0 -0.432551 -2.051857 0.602581 5 1 0 0.677289 -1.772907 2.431197 6 1 0 -0.406780 -3.135033 0.626127 7 1 0 -1.214524 -1.933323 -1.428602 8 1 0 0.781541 0.701103 2.184587 9 6 0 -1.466149 0.000613 -0.375286 10 6 0 -0.824452 0.803906 0.698807 11 6 0 -2.454786 0.444330 -1.161764 12 6 0 -1.168412 2.069904 0.976392 13 1 0 -2.904962 -0.145692 -1.947274 14 1 0 -2.884161 1.433825 -1.075057 15 1 0 -1.935507 2.612699 0.445564 16 1 0 -0.696768 2.655280 1.751685 17 16 0 1.565510 0.125218 -0.407512 18 8 0 0.709055 -0.827791 -1.185271 19 8 0 1.829060 1.514930 -0.616231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405195 0.000000 3 C 2.396997 2.730288 0.000000 4 C 1.391020 2.413872 1.415397 0.000000 5 H 1.090403 2.166526 3.393731 2.157173 0.000000 6 H 2.164849 3.406224 2.175648 1.083738 2.507762 7 H 3.389290 3.813526 1.093240 2.179733 4.301481 8 H 2.162543 1.090455 3.818021 3.399345 2.488455 9 C 2.867847 2.500618 1.491502 2.497435 3.951714 10 C 2.483823 1.479515 2.505785 2.884134 3.449111 11 C 4.182842 3.768294 2.465864 3.665146 5.256939 12 C 3.667144 2.465234 3.770661 4.203586 4.504472 13 H 4.828743 4.636155 2.733777 4.030886 5.886541 14 H 4.885630 4.231853 3.473858 4.579830 5.938087 15 H 4.579137 3.470029 4.231924 4.903225 5.477498 16 H 4.039924 2.735601 4.638955 4.852566 4.686002 17 S 2.823037 2.271762 2.889082 3.122850 3.528468 18 O 2.872055 2.827071 1.817060 2.449084 3.738060 19 O 3.938907 2.953708 3.973704 4.395720 4.628528 6 7 8 9 10 6 H 0.000000 7 H 2.513656 0.000000 8 H 4.307765 4.896898 0.000000 9 C 3.457942 2.216506 3.477894 0.000000 10 C 3.961687 3.488617 2.190280 1.486852 0.000000 11 C 4.494744 2.694937 4.662382 1.338968 2.499801 12 C 5.272014 4.670326 2.671267 2.489507 1.340937 13 H 4.668990 2.514404 5.601753 2.136056 3.497428 14 H 5.468629 3.774966 4.959792 2.134136 2.790304 15 H 5.950297 4.969772 3.749767 2.777964 2.137828 16 H 5.905819 5.606922 2.488295 3.487580 2.133646 17 S 3.948110 3.606772 2.768615 3.034390 2.719647 18 O 3.138410 2.231942 3.701177 2.464517 2.926401 19 O 5.307032 4.670524 3.099064 3.634503 3.045654 11 12 13 14 15 11 C 0.000000 12 C 2.978079 0.000000 13 H 1.080653 4.058607 0.000000 14 H 1.082119 2.748970 1.804458 0.000000 15 H 2.748632 1.079278 3.778126 2.145222 0.000000 16 H 4.057969 1.079904 5.138469 3.777184 1.800622 17 S 4.102866 3.629232 4.735967 4.685899 4.378632 18 O 3.410093 4.073610 3.755932 4.247147 4.635763 19 O 4.449171 3.439372 5.190405 4.736196 4.062569 16 17 18 19 16 H 0.000000 17 S 4.022592 0.000000 18 O 4.768001 1.498883 0.000000 19 O 3.645165 1.429798 2.658300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994502 1.1124891 0.9421087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1679183619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000200 0.000029 0.000092 Rot= 1.000000 0.000020 0.000043 0.000032 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) = 0.755403012658E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.75D-06 Max=8.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.22D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406881 -0.002486599 -0.000955541 2 6 0.006387819 0.001867881 -0.007825836 3 6 0.012094648 0.005477248 -0.006902621 4 6 0.002050271 0.000092826 0.002275634 5 1 -0.000599270 0.000212230 0.000352881 6 1 -0.000724522 0.000101246 0.000169214 7 1 0.000437982 0.000118217 -0.000187328 8 1 0.000146491 -0.000057770 -0.000226234 9 6 0.000031833 0.000797550 -0.000349047 10 6 -0.000114438 0.000386970 0.000134349 11 6 -0.000398728 -0.000409763 0.000203301 12 6 -0.000271191 0.000074813 0.000376537 13 1 0.000064659 0.000000614 -0.000057525 14 1 -0.000197075 -0.000120274 0.000147531 15 1 -0.000087271 -0.000009873 0.000098025 16 1 0.000031626 0.000022335 -0.000008915 17 16 -0.003640916 -0.000294640 0.009635799 18 8 -0.013428155 -0.005888398 0.003332117 19 8 -0.001376881 0.000115388 -0.000212341 ------------------------------------------------------------------- Cartesian Forces: Max 0.013428155 RMS 0.003462566 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 = 0.000004267 at pt 70 Maximum DWI gradient std dev = 0.011289979 at pt 14 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.61006 # 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 0.167513 -1.292591 1.595645 2 6 0 0.259923 0.109883 1.427476 3 6 0 -0.879176 -1.359344 -0.558352 4 6 0 -0.428567 -2.051424 0.607026 5 1 0 0.664196 -1.768832 2.441101 6 1 0 -0.423793 -3.134470 0.630191 7 1 0 -1.204744 -1.930731 -1.433032 8 1 0 0.784829 0.700034 2.179568 9 6 0 -1.466141 0.002165 -0.375810 10 6 0 -0.824793 0.804582 0.699115 11 6 0 -2.455616 0.443586 -1.161429 12 6 0 -1.168969 2.070121 0.977099 13 1 0 -2.903570 -0.145709 -1.948763 14 1 0 -2.888708 1.431439 -1.071721 15 1 0 -1.937338 2.612476 0.447852 16 1 0 -0.696038 2.655761 1.751357 17 16 0 1.562928 0.124965 -0.400433 18 8 0 0.689495 -0.836457 -1.180680 19 8 0 1.827079 1.515273 -0.616553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415541 0.000000 3 C 2.395771 2.720237 0.000000 4 C 1.381486 2.412137 1.428331 0.000000 5 H 1.090089 2.172658 3.397999 2.153560 0.000000 6 H 2.162004 3.410126 2.184281 1.083305 2.515568 7 H 3.385734 3.806818 1.094323 2.186060 4.304423 8 H 2.166241 1.090618 3.808696 3.393485 2.485609 9 C 2.869121 2.498548 1.493840 2.501950 3.950918 10 C 2.487282 1.479772 2.503349 2.884829 3.445876 11 C 4.182891 3.766689 2.469701 3.668983 5.254164 12 C 3.671051 2.467206 3.768663 4.203841 4.499039 13 H 4.828013 4.633790 2.739401 4.036018 5.885098 14 H 4.886273 4.231592 3.477101 4.582665 5.933361 15 H 4.582290 3.471396 4.231726 4.904456 5.471460 16 H 4.044682 2.738659 4.635662 4.851661 4.680064 17 S 2.817974 2.244838 2.862165 3.117322 3.531077 18 O 2.861557 2.807591 1.766758 2.433537 3.739955 19 O 3.941076 2.934135 3.948497 4.393906 4.635395 6 7 8 9 10 6 H 0.000000 7 H 2.513119 0.000000 8 H 4.308684 4.891851 0.000000 9 C 3.454998 2.218588 3.476183 0.000000 10 C 3.960010 3.488889 2.189420 1.486830 0.000000 11 C 4.487839 2.697375 4.661386 1.338324 2.500305 12 C 5.269098 4.670848 2.672153 2.488999 1.340642 13 H 4.661865 2.517596 5.600240 2.135942 3.497945 14 H 5.460754 3.777627 4.959911 2.133263 2.790798 15 H 5.945709 4.971433 3.750530 2.777439 2.137609 16 H 5.904058 5.606694 2.490221 3.487043 2.133227 17 S 3.953880 3.598910 2.755458 3.031658 2.715161 18 O 3.130420 2.202103 3.696101 2.449055 2.918853 19 O 5.314217 4.661923 3.093411 3.632183 3.044419 11 12 13 14 15 11 C 0.000000 12 C 2.978989 0.000000 13 H 1.080660 4.059484 0.000000 14 H 1.082344 2.750105 1.804666 0.000000 15 H 2.749996 1.079186 3.779544 2.146871 0.000000 16 H 4.058837 1.079867 5.139292 3.778430 1.800507 17 S 4.102357 3.625533 4.734997 4.687704 4.377118 18 O 3.395675 4.069164 3.738609 4.237778 4.631146 19 O 4.448245 3.438588 5.187743 4.738444 4.062961 16 17 18 19 16 H 0.000000 17 S 4.017220 0.000000 18 O 4.765724 1.515257 0.000000 19 O 3.643326 1.431586 2.672633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3009485 1.1172609 0.9444253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4253818222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 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) = 0.484976054474E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442922 -0.003516433 -0.001209006 2 6 0.009965369 0.002685545 -0.012240657 3 6 0.018823431 0.008388093 -0.010456412 4 6 0.002945735 0.000106761 0.003175310 5 1 -0.000947250 0.000335885 0.000617972 6 1 -0.001177295 0.000125729 0.000264380 7 1 0.000614132 0.000181008 -0.000244776 8 1 0.000238043 -0.000080183 -0.000359076 9 6 -0.000051462 0.001199960 -0.000430417 10 6 -0.000351681 0.000570461 0.000214221 11 6 -0.000661047 -0.000590476 0.000300919 12 6 -0.000422846 0.000138935 0.000593857 13 1 0.000102752 0.000003481 -0.000094000 14 1 -0.000303729 -0.000178641 0.000218372 15 1 -0.000136708 -0.000014504 0.000150255 16 1 0.000055308 0.000041253 -0.000020523 17 16 -0.005270918 -0.000388762 0.015459287 18 8 -0.020823484 -0.009397909 0.004422294 19 8 -0.002155428 0.000389797 -0.000362000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020823484 RMS 0.005370203 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 = 0.000004311 at pt 26 Maximum DWI gradient std dev = 0.006974816 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.91511 # 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 0.166892 -1.296999 1.594028 2 6 0 0.272464 0.113249 1.412052 3 6 0 -0.855646 -1.348832 -0.571406 4 6 0 -0.424857 -2.051137 0.611112 5 1 0 0.650382 -1.764239 2.451473 6 1 0 -0.441689 -3.133629 0.634209 7 1 0 -1.196139 -1.928212 -1.436746 8 1 0 0.788513 0.699060 2.174129 9 6 0 -1.466237 0.003650 -0.376291 10 6 0 -0.825286 0.805265 0.699372 11 6 0 -2.456468 0.442843 -1.161052 12 6 0 -1.169507 2.070315 0.977865 13 1 0 -2.902055 -0.145716 -1.950266 14 1 0 -2.893323 1.428954 -1.068475 15 1 0 -1.939319 2.612179 0.450226 16 1 0 -0.695182 2.656355 1.750952 17 16 0 1.560516 0.124785 -0.393022 18 8 0 0.669968 -0.845373 -1.176869 19 8 0 1.825022 1.515713 -0.616918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425853 0.000000 3 C 2.395282 2.710059 0.000000 4 C 1.372958 2.410876 1.441236 0.000000 5 H 1.089627 2.179031 3.402717 2.150669 0.000000 6 H 2.159822 3.414274 2.193255 1.082869 2.523945 7 H 3.382585 3.800001 1.095641 2.191737 4.307526 8 H 2.169604 1.090982 3.799353 3.388048 2.482709 9 C 2.870706 2.496650 1.496696 2.506309 3.949906 10 C 2.490852 1.480492 2.501187 2.885683 3.442355 11 C 4.183245 3.765178 2.473948 3.672594 5.251102 12 C 3.674837 2.469395 3.766872 4.204210 4.493031 13 H 4.827620 4.631395 2.745275 4.040767 5.883429 14 H 4.887194 4.231584 3.480705 4.585343 5.928268 15 H 4.585420 3.473003 4.231748 4.905710 5.464849 16 H 4.049297 2.742003 4.632562 4.851061 4.673641 17 S 2.812832 2.217545 2.835702 3.112013 3.533824 18 O 2.852178 2.789172 1.716844 2.418550 3.742935 19 O 3.943225 2.914458 3.923477 4.392315 4.642509 6 7 8 9 10 6 H 0.000000 7 H 2.512186 0.000000 8 H 4.309786 4.886699 0.000000 9 C 3.451568 2.220273 3.474497 0.000000 10 C 3.958065 3.488902 2.188729 1.486760 0.000000 11 C 4.480340 2.699322 4.660363 1.337647 2.500656 12 C 5.265819 4.671111 2.673057 2.488552 1.340298 13 H 4.654088 2.520148 5.598623 2.135716 3.498274 14 H 5.452229 3.779765 4.960156 2.132414 2.791245 15 H 5.940627 4.972739 3.751391 2.776934 2.137307 16 H 5.902142 5.606303 2.492275 3.486622 2.132904 17 S 3.959961 3.592117 2.741540 3.029221 2.710798 18 O 3.122803 2.173116 3.691681 2.434160 2.912159 19 O 5.321623 4.654047 3.087267 3.629961 3.043269 11 12 13 14 15 11 C 0.000000 12 C 2.979916 0.000000 13 H 1.080652 4.060354 0.000000 14 H 1.082510 2.751435 1.804777 0.000000 15 H 2.751305 1.079180 3.780901 2.148627 0.000000 16 H 4.059745 1.079857 5.140128 3.779882 1.800477 17 S 4.102096 3.621801 4.734207 4.689752 4.375733 18 O 3.381472 4.065438 3.721157 4.228635 4.627147 19 O 4.447278 3.437750 5.184922 4.740697 4.063410 16 17 18 19 16 H 0.000000 17 S 4.011688 0.000000 18 O 4.764228 1.532547 0.000000 19 O 3.641333 1.433447 2.687456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023456 1.1218102 0.9466002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6719039878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 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) = 0.108158239755E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-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 -0.000297157 -0.004071611 -0.001204823 2 6 0.013057691 0.003282664 -0.016014164 3 6 0.024122934 0.010637134 -0.013140390 4 6 0.003470217 0.000083838 0.003602047 5 1 -0.001272249 0.000470260 0.000858821 6 1 -0.001596751 0.000172390 0.000336025 7 1 0.000707293 0.000233060 -0.000265013 8 1 0.000357354 -0.000088017 -0.000515197 9 6 -0.000099043 0.001495116 -0.000511473 10 6 -0.000567791 0.000737625 0.000189898 11 6 -0.000909624 -0.000775718 0.000425121 12 6 -0.000538134 0.000168769 0.000849262 13 1 0.000144361 0.000003358 -0.000127751 14 1 -0.000409144 -0.000239788 0.000282580 15 1 -0.000193385 -0.000029429 0.000212406 16 1 0.000084051 0.000062103 -0.000035613 17 16 -0.006500249 -0.000439642 0.020976936 18 8 -0.026626865 -0.012303404 0.004638577 19 8 -0.002933510 0.000601292 -0.000557249 ------------------------------------------------------------------- Cartesian Forces: Max 0.026626865 RMS 0.006926983 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 = 0.000008467 at pt 27 Maximum DWI gradient std dev = 0.005791718 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.22016 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166580 -1.300899 1.592784 2 6 0 0.285345 0.116457 1.396265 3 6 0 -0.832274 -1.338506 -0.584121 4 6 0 -0.421508 -2.050902 0.614641 5 1 0 0.635672 -1.758949 2.462357 6 1 0 -0.460661 -3.132349 0.638167 7 1 0 -1.188431 -1.925637 -1.439868 8 1 0 0.793064 0.698254 2.167782 9 6 0 -1.466323 0.005092 -0.376784 10 6 0 -0.825844 0.805983 0.699497 11 6 0 -2.457380 0.442048 -1.160606 12 6 0 -1.170034 2.070471 0.978753 13 1 0 -2.900328 -0.145746 -1.951846 14 1 0 -2.898276 1.426197 -1.065117 15 1 0 -1.941646 2.611700 0.452935 16 1 0 -0.694128 2.657081 1.750450 17 16 0 1.558159 0.124610 -0.385120 18 8 0 0.650634 -0.854380 -1.173855 19 8 0 1.822786 1.516159 -0.617370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435834 0.000000 3 C 2.395420 2.699615 0.000000 4 C 1.365692 2.409983 1.453708 0.000000 5 H 1.089043 2.185504 3.407736 2.148702 0.000000 6 H 2.158457 3.418476 2.202261 1.082411 2.532951 7 H 3.379841 3.792864 1.097212 2.196559 4.310742 8 H 2.172491 1.091561 3.789866 3.383089 2.479797 9 C 2.872487 2.494884 1.500089 2.510314 3.948538 10 C 2.494358 1.481781 2.499310 2.886604 3.438399 11 C 4.183800 3.763793 2.478645 3.675741 5.247592 12 C 3.678274 2.471966 3.765340 4.204591 4.486214 13 H 4.827494 4.628943 2.751399 4.044876 5.881404 14 H 4.888234 4.231934 3.484725 4.587612 5.922585 15 H 4.588279 3.474997 4.232059 4.906814 5.457373 16 H 4.053552 2.745831 4.629690 4.850720 4.666530 17 S 2.807253 2.189397 2.809712 3.106680 3.536510 18 O 2.843937 2.771548 1.667687 2.404136 3.747067 19 O 3.945075 2.894412 3.898662 4.390744 4.649763 6 7 8 9 10 6 H 0.000000 7 H 2.510783 0.000000 8 H 4.311040 4.881215 0.000000 9 C 3.447466 2.221506 3.472768 0.000000 10 C 3.955703 3.488567 2.188226 1.486613 0.000000 11 C 4.472000 2.700768 4.659312 1.336974 2.500867 12 C 5.261991 4.671075 2.674046 2.488184 1.339918 13 H 4.645422 2.522048 5.596858 2.135402 3.498412 14 H 5.442746 3.781375 4.960597 2.131626 2.791684 15 H 5.934790 4.973677 3.752414 2.776467 2.136918 16 H 5.899931 5.605691 2.494576 3.486324 2.132701 17 S 3.966174 3.586051 2.726123 3.026854 2.706314 18 O 3.115693 2.144880 3.687479 2.419819 2.906242 19 O 5.329084 4.646492 3.079995 3.627595 3.041995 11 12 13 14 15 11 C 0.000000 12 C 2.980919 0.000000 13 H 1.080632 4.061274 0.000000 14 H 1.082615 2.753056 1.804798 0.000000 15 H 2.752615 1.079258 3.782269 2.150592 0.000000 16 H 4.060748 1.079867 5.141027 3.781635 1.800529 17 S 4.102036 3.617950 4.733480 4.692157 4.374539 18 O 3.367588 4.062426 3.703614 4.219907 4.623859 19 O 4.446194 3.436836 5.181753 4.743100 4.064075 16 17 18 19 16 H 0.000000 17 S 4.005854 0.000000 18 O 4.763434 1.550525 0.000000 19 O 3.639111 1.435401 2.702420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037619 1.1262041 0.9486911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9146190936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000276 0.000050 0.000110 Rot= 1.000000 0.000036 0.000041 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) = -0.344202101081E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005742 -0.003959265 -0.001024747 2 6 0.015316901 0.003501666 -0.018719078 3 6 0.026958555 0.011753922 -0.014407995 4 6 0.003518175 0.000123523 0.003439314 5 1 -0.001531540 0.000604743 0.001032590 6 1 -0.001922363 0.000241845 0.000376029 7 1 0.000720726 0.000270443 -0.000254254 8 1 0.000508433 -0.000076867 -0.000693122 9 6 -0.000038519 0.001657608 -0.000609589 10 6 -0.000657369 0.000876014 0.000024426 11 6 -0.001130761 -0.000973186 0.000569890 12 6 -0.000607755 0.000144770 0.001141485 13 1 0.000186674 -0.000001123 -0.000156861 14 1 -0.000510120 -0.000302945 0.000341551 15 1 -0.000259089 -0.000057783 0.000289211 16 1 0.000117284 0.000081784 -0.000052853 17 16 -0.007339587 -0.000587390 0.025569621 18 8 -0.029631782 -0.013926737 0.003933131 19 8 -0.003692119 0.000628979 -0.000798750 ------------------------------------------------------------------- Cartesian Forces: Max 0.029631782 RMS 0.007879828 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 = 0.000010598 at pt 28 Maximum DWI gradient std dev = 0.004919452 at pt 25 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52521 # 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 0.166579 -1.304144 1.591820 2 6 0 0.298826 0.119460 1.379811 3 6 0 -0.809346 -1.328503 -0.596356 4 6 0 -0.418562 -2.050603 0.617546 5 1 0 0.619826 -1.752724 2.473799 6 1 0 -0.480961 -3.130446 0.642111 7 1 0 -1.181514 -1.922964 -1.442501 8 1 0 0.798938 0.697696 2.160039 9 6 0 -1.466309 0.006513 -0.377337 10 6 0 -0.826365 0.806759 0.699413 11 6 0 -2.458398 0.441136 -1.160060 12 6 0 -1.170560 2.070561 0.979838 13 1 0 -2.898311 -0.145840 -1.953563 14 1 0 -2.903839 1.422987 -1.061440 15 1 0 -1.944531 2.610916 0.456285 16 1 0 -0.692789 2.657945 1.749825 17 16 0 1.555766 0.124378 -0.376509 18 8 0 0.631774 -0.863298 -1.171773 19 8 0 1.820235 1.516519 -0.617955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445367 0.000000 3 C 2.396067 2.688843 0.000000 4 C 1.359706 2.409329 1.465503 0.000000 5 H 1.088367 2.192013 3.412967 2.147709 0.000000 6 H 2.157924 3.422596 2.211027 1.081924 2.542623 7 H 3.377484 3.785280 1.099024 2.200496 4.314072 8 H 2.174883 1.092348 3.780181 3.378571 2.476910 9 C 2.874322 2.493197 1.503941 2.513821 3.946626 10 C 2.497647 1.483703 2.497729 2.887477 3.433783 11 C 4.184418 3.762539 2.483698 3.678257 5.243416 12 C 3.681182 2.475049 3.764107 4.204849 4.478271 13 H 4.827521 4.626387 2.757622 4.048195 5.878852 14 H 4.889223 4.232724 3.489112 4.589273 5.916018 15 H 4.590635 3.477486 4.232697 4.907581 5.448637 16 H 4.057293 2.750293 4.627085 4.850534 4.658443 17 S 2.800863 2.159765 2.784412 3.101074 3.538891 18 O 2.836935 2.754496 1.619983 2.390515 3.752521 19 O 3.946369 2.873592 3.874185 4.388967 4.657024 6 7 8 9 10 6 H 0.000000 7 H 2.508864 0.000000 8 H 4.312415 4.875279 0.000000 9 C 3.442485 2.222288 3.470930 0.000000 10 C 3.952742 3.487881 2.187906 1.486376 0.000000 11 C 4.462542 2.701698 4.658231 1.336335 2.500970 12 C 5.257384 4.670770 2.675173 2.487908 1.339517 13 H 4.635621 2.523241 5.594902 2.135024 3.498383 14 H 5.431959 3.782459 4.961304 2.130935 2.792175 15 H 5.927885 4.974299 3.753640 2.776065 2.136444 16 H 5.897234 5.604866 2.497218 3.486150 2.132627 17 S 3.972371 3.580594 2.708424 3.024373 2.701444 18 O 3.109392 2.117592 3.683153 2.406169 2.901136 19 O 5.336437 4.639010 3.070956 3.624829 3.040346 11 12 13 14 15 11 C 0.000000 12 C 2.982066 0.000000 13 H 1.080607 4.062315 0.000000 14 H 1.082671 2.755073 1.804752 0.000000 15 H 2.754011 1.079409 3.783750 2.152890 0.000000 16 H 4.061902 1.079890 5.142044 3.783791 1.800644 17 S 4.102170 3.613885 4.732750 4.695061 4.373614 18 O 3.354227 4.060217 3.686114 4.211868 4.621481 19 O 4.444887 3.435805 5.178026 4.745766 4.065115 16 17 18 19 16 H 0.000000 17 S 3.999532 0.000000 18 O 4.763333 1.568984 0.000000 19 O 3.636553 1.437462 2.717109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053210 1.1304927 0.9507422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1586155365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000303 0.000062 0.000113 Rot= 1.000000 0.000041 0.000037 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) = -0.830401590872E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337339 -0.003242136 -0.000822894 2 6 0.016589701 0.003353250 -0.020207723 3 6 0.026763737 0.011553374 -0.014106705 4 6 0.003136652 0.000290060 0.002840751 5 1 -0.001697904 0.000729906 0.001113399 6 1 -0.002117341 0.000328167 0.000388998 7 1 0.000656473 0.000283443 -0.000220088 8 1 0.000676088 -0.000047221 -0.000874731 9 6 0.000131551 0.001689338 -0.000716405 10 6 -0.000548932 0.000973644 -0.000267385 11 6 -0.001318613 -0.001181587 0.000721524 12 6 -0.000633394 0.000055504 0.001458914 13 1 0.000223314 -0.000010662 -0.000178051 14 1 -0.000598643 -0.000364154 0.000393221 15 1 -0.000331019 -0.000098552 0.000381108 16 1 0.000153223 0.000095935 -0.000069520 17 16 -0.007749876 -0.000877093 0.028903592 18 8 -0.029251195 -0.013955748 0.002336849 19 8 -0.004421163 0.000424532 -0.001074853 ------------------------------------------------------------------- Cartesian Forces: Max 0.029251195 RMS 0.008131568 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 = 0.000011143 at pt 19 Maximum DWI gradient std dev = 0.004629720 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 1.83022 # 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 0.166877 -1.306606 1.590993 2 6 0 0.313237 0.122266 1.362273 3 6 0 -0.787421 -1.319023 -0.607944 4 6 0 -0.416060 -2.050099 0.619848 5 1 0 0.602533 -1.745212 2.485843 6 1 0 -0.502928 -3.127697 0.646190 7 1 0 -1.175486 -1.920252 -1.444709 8 1 0 0.806637 0.697492 2.150359 9 6 0 -1.466120 0.007937 -0.377994 10 6 0 -0.826710 0.807620 0.699029 11 6 0 -2.459582 0.440027 -1.159374 12 6 0 -1.171099 2.070541 0.981225 13 1 0 -2.895938 -0.146059 -1.955467 14 1 0 -2.910310 1.419120 -1.057228 15 1 0 -1.948250 2.609663 0.460688 16 1 0 -0.691040 2.658937 1.749049 17 16 0 1.553273 0.124024 -0.366873 18 8 0 0.613860 -0.871897 -1.170923 19 8 0 1.817172 1.516682 -0.618738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454444 0.000000 3 C 2.397115 2.677782 0.000000 4 C 1.354887 2.408783 1.476433 0.000000 5 H 1.087625 2.198540 3.418352 2.147656 0.000000 6 H 2.158162 3.426537 2.219254 1.081414 2.552965 7 H 3.375498 3.777211 1.101021 2.203630 4.317549 8 H 2.176830 1.093347 3.770357 3.374419 2.474068 9 C 2.876041 2.491528 1.508089 2.516710 3.943909 10 C 2.500553 1.486298 2.496464 2.888159 3.428176 11 C 4.184917 3.761410 2.488866 3.679992 5.238266 12 C 3.683357 2.478755 3.763218 4.204801 4.468738 13 H 4.827534 4.623657 2.763604 4.050607 5.875528 14 H 4.889962 4.234037 3.493700 4.590136 5.908165 15 H 4.592223 3.480564 4.233683 4.907782 5.438078 16 H 4.060362 2.755517 4.624811 4.850333 4.648949 17 S 2.793211 2.127824 2.760317 3.094947 3.540612 18 O 2.831421 2.737849 1.574947 2.378184 3.759621 19 O 3.946814 2.851425 3.850357 4.386724 4.664089 6 7 8 9 10 6 H 0.000000 7 H 2.506415 0.000000 8 H 4.313879 4.868872 0.000000 9 C 3.436406 2.222670 3.468931 0.000000 10 C 3.948968 3.486911 2.187763 1.486041 0.000000 11 C 4.451653 2.702080 4.657125 1.335749 2.501012 12 C 5.251702 4.670289 2.676486 2.487739 1.339107 13 H 4.624422 2.523606 5.592714 2.134600 3.498223 14 H 5.419471 3.783010 4.962364 2.130371 2.792805 15 H 5.919516 4.974720 3.755102 2.775755 2.135888 16 H 5.893795 5.603906 2.500271 3.486096 2.132680 17 S 3.978435 3.575881 2.687524 3.021644 2.695880 18 O 3.104472 2.091834 3.678460 2.393568 2.897023 19 O 5.343516 4.631496 3.059437 3.621365 3.037991 11 12 13 14 15 11 C 0.000000 12 C 2.983442 0.000000 13 H 1.080587 4.063563 0.000000 14 H 1.082687 2.757624 1.804668 0.000000 15 H 2.755609 1.079618 3.785489 2.155695 0.000000 16 H 4.063279 1.079918 5.143251 3.786489 1.800800 17 S 4.102551 3.609501 4.732025 4.698663 4.373091 18 O 3.341755 4.059035 3.668928 4.204933 4.620371 19 O 4.443209 3.434589 5.173487 4.748776 4.066715 16 17 18 19 16 H 0.000000 17 S 3.992474 0.000000 18 O 4.764011 1.587719 0.000000 19 O 3.633495 1.439645 2.730967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3071572 1.1347002 0.9527838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4062539910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000337 0.000076 0.000118 Rot= 1.000000 0.000048 0.000032 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) = -0.130703365193E-01 A.U. after 15 cycles NFock= 14 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=1.34D-02 Max=8.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638460 -0.002101670 -0.000732929 2 6 0.016822139 0.002949512 -0.020458889 3 6 0.023488172 0.010087660 -0.012396618 4 6 0.002425034 0.000589649 0.002059777 5 1 -0.001752745 0.000836105 0.001088036 6 1 -0.002160926 0.000419763 0.000387789 7 1 0.000519446 0.000262253 -0.000170621 8 1 0.000833118 -0.000002921 -0.001030298 9 6 0.000359207 0.001608881 -0.000811034 10 6 -0.000212114 0.001026477 -0.000651809 11 6 -0.001473044 -0.001388043 0.000866047 12 6 -0.000619443 -0.000105991 0.001787186 13 1 0.000245583 -0.000025697 -0.000186312 14 1 -0.000663080 -0.000416473 0.000431042 15 1 -0.000403047 -0.000148780 0.000485151 16 1 0.000189208 0.000100130 -0.000082336 17 16 -0.007617749 -0.001295776 0.030799476 18 8 -0.025505137 -0.012396063 -0.000014570 19 8 -0.005113082 0.000000983 -0.001369089 ------------------------------------------------------------------- Cartesian Forces: Max 0.030799476 RMS 0.007723852 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= -0.0008762057 Current lowest Hessian eigenvalue = 0.0001211511 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005023678 at pt 36 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 = 0.30491 NET REACTION COORDINATE UP TO THIS POINT = 2.13514 # 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 0.167460 -1.308088 1.590094 2 6 0 0.328935 0.124917 1.343183 3 6 0 -0.767475 -1.310415 -0.618629 4 6 0 -0.414110 -2.049206 0.621611 5 1 0 0.583511 -1.735926 2.498437 6 1 0 -0.526883 -3.123826 0.650700 7 1 0 -1.170690 -1.917681 -1.446509 8 1 0 0.816730 0.697795 2.138150 9 6 0 -1.465695 0.009386 -0.378799 10 6 0 -0.826670 0.808610 0.698204 11 6 0 -2.461031 0.438613 -1.158484 12 6 0 -1.171664 2.070324 0.983075 13 1 0 -2.893188 -0.146511 -1.957567 14 1 0 -2.918018 1.414351 -1.052260 15 1 0 -1.953190 2.607694 0.466763 16 1 0 -0.688694 2.660024 1.748107 17 16 0 1.550674 0.123458 -0.355791 18 8 0 0.597693 -0.879822 -1.171834 19 8 0 1.813299 1.516501 -0.619819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463060 0.000000 3 C 2.398451 2.666646 0.000000 4 C 1.351088 2.408234 1.486228 0.000000 5 H 1.086845 2.205030 3.423788 2.148457 0.000000 6 H 2.159046 3.430203 2.226553 1.080913 2.563859 7 H 3.373901 3.768749 1.103059 2.206090 4.321210 8 H 2.178413 1.094580 3.760644 3.370589 2.471275 9 C 2.877407 2.489833 1.512252 2.518820 3.940032 10 C 2.502833 1.489583 2.495560 2.888457 3.421128 11 C 4.185046 3.760406 2.493726 3.680742 5.231723 12 C 3.684480 2.483160 3.762741 4.204173 4.456961 13 H 4.827289 4.620682 2.768769 4.051942 5.871086 14 H 4.890183 4.235976 3.498174 4.589949 5.898509 15 H 4.592644 3.484306 4.235041 4.907083 5.424904 16 H 4.062497 2.761575 4.622989 4.849869 4.637443 17 S 2.783716 2.092645 2.738411 3.088067 3.541092 18 O 2.827853 2.721588 1.534644 2.368047 3.768820 19 O 3.945986 2.827229 3.827775 4.383693 4.670566 6 7 8 9 10 6 H 0.000000 7 H 2.503509 0.000000 8 H 4.315390 4.862133 0.000000 9 C 3.429031 2.222751 3.466757 0.000000 10 C 3.944133 3.485800 2.187804 1.485613 0.000000 11 C 4.439037 2.701862 4.656037 1.335229 2.501064 12 C 5.244560 4.669803 2.678011 2.487694 1.338692 13 H 4.611600 2.522939 5.590280 2.134138 3.497980 14 H 5.404873 3.782992 4.963921 2.129957 2.793704 15 H 5.909188 4.975132 3.756821 2.775577 2.135255 16 H 5.889262 5.602970 2.503752 3.486164 2.132854 17 S 3.984234 3.572358 2.662382 3.018614 2.689258 18 O 3.101911 2.068762 3.673261 2.382681 2.894245 19 O 5.350076 4.623983 3.044638 3.616807 3.034425 11 12 13 14 15 11 C 0.000000 12 C 2.985167 0.000000 13 H 1.080585 4.065141 0.000000 14 H 1.082676 2.760913 1.804574 0.000000 15 H 2.757579 1.079874 3.787693 2.159257 0.000000 16 H 4.064986 1.079944 5.144749 3.789939 1.800980 17 S 4.103342 3.604716 4.731435 4.703264 4.373225 18 O 3.330802 4.059264 3.652584 4.199733 4.621123 19 O 4.440935 3.433074 5.167804 4.752137 4.069128 16 17 18 19 16 H 0.000000 17 S 3.984385 0.000000 18 O 4.765643 1.606446 0.000000 19 O 3.629695 1.441961 2.743134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094277 1.1388016 0.9548318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6559843353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 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) = -0.173741128182E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000829819 -0.000743703 -0.000823357 2 6 0.015973543 0.002437456 -0.019444822 3 6 0.017778067 0.007658978 -0.009715052 4 6 0.001480949 0.000981586 0.001322110 5 1 -0.001679578 0.000910344 0.000952463 6 1 -0.002042524 0.000500358 0.000387107 7 1 0.000329186 0.000205190 -0.000114474 8 1 0.000942165 0.000050047 -0.001119911 9 6 0.000566952 0.001436055 -0.000873317 10 6 0.000336622 0.001039646 -0.001092657 11 6 -0.001598709 -0.001565552 0.000991096 12 6 -0.000569664 -0.000339880 0.002109724 13 1 0.000242779 -0.000046560 -0.000174746 14 1 -0.000689046 -0.000450015 0.000444413 15 1 -0.000465727 -0.000204180 0.000594603 16 1 0.000221276 0.000090292 -0.000087187 17 16 -0.006769801 -0.001818919 0.031074119 18 8 -0.019136511 -0.009559278 -0.002764875 19 8 -0.005749801 -0.000581863 -0.001665236 ------------------------------------------------------------------- Cartesian Forces: Max 0.031074119 RMS 0.006832275 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 = 0.000008968 at pt 33 Maximum DWI gradient std dev = 0.005880691 at pt 36 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 = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 2.43981 # 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 0.168297 -1.308253 1.588837 2 6 0 0.346031 0.127499 1.322366 3 6 0 -0.750939 -1.303216 -0.628048 4 6 0 -0.412965 -2.047678 0.622916 5 1 0 0.562904 -1.724349 2.511157 6 1 0 -0.552744 -3.118554 0.656113 7 1 0 -1.167664 -1.915562 -1.447889 8 1 0 0.829604 0.698834 2.123060 9 6 0 -1.464997 0.010862 -0.379807 10 6 0 -0.825927 0.809786 0.696708 11 6 0 -2.462883 0.436765 -1.157301 12 6 0 -1.172260 2.069764 0.985626 13 1 0 -2.890196 -0.147380 -1.959738 14 1 0 -2.927214 1.408467 -1.046403 15 1 0 -1.959841 2.604659 0.475378 16 1 0 -0.685513 2.661086 1.747038 17 16 0 1.548124 0.122537 -0.342882 18 8 0 0.584470 -0.886499 -1.175191 19 8 0 1.808192 1.515764 -0.621354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471047 0.000000 3 C 2.399917 2.656012 0.000000 4 C 1.348190 2.407634 1.494444 0.000000 5 H 1.086059 2.211244 3.429015 2.149957 0.000000 6 H 2.160339 3.433446 2.232444 1.080470 2.574814 7 H 3.372732 3.760277 1.104883 2.207999 4.324982 8 H 2.179706 1.096073 3.751654 3.367155 2.468515 9 C 2.878068 2.488136 1.516015 2.519883 3.934591 10 C 2.504090 1.493469 2.495070 2.888093 3.412172 11 C 4.184433 3.759574 2.497678 3.680190 5.223350 12 C 3.684014 2.488171 3.762772 4.202549 4.442222 13 H 4.826426 4.617459 2.772323 4.051902 5.865120 14 H 4.889504 4.238641 3.502059 4.588356 5.886569 15 H 4.591258 3.488661 4.236801 4.904981 5.408230 16 H 4.063210 2.768301 4.621797 4.848752 4.623253 17 S 2.771754 2.053803 2.720254 3.080336 3.539376 18 O 2.826823 2.706074 1.502110 2.361441 3.780426 19 O 3.943257 2.800579 3.807340 4.379482 4.675650 6 7 8 9 10 6 H 0.000000 7 H 2.500428 0.000000 8 H 4.316859 4.855494 0.000000 9 C 3.420318 2.222682 3.464511 0.000000 10 C 3.938037 3.484767 2.188052 1.485118 0.000000 11 C 4.424635 2.701014 4.655096 1.334791 2.501224 12 C 5.235554 4.669566 2.679676 2.487807 1.338270 13 H 4.597198 2.521026 5.587685 2.133639 3.497724 14 H 5.388004 3.782377 4.966161 2.129725 2.795042 15 H 5.896419 4.975832 3.758727 2.775608 2.134553 16 H 5.883195 5.602298 2.507470 3.486367 2.133125 17 S 3.989525 3.570769 2.632349 3.015416 2.681264 18 O 3.103063 2.050197 3.667674 2.374491 2.893200 19 O 5.355637 4.616587 3.026024 3.610657 3.028906 11 12 13 14 15 11 C 0.000000 12 C 2.987396 0.000000 13 H 1.080614 4.067211 0.000000 14 H 1.082639 2.765198 1.804497 0.000000 15 H 2.760156 1.080162 3.790656 2.163910 0.000000 16 H 4.067166 1.079969 5.146678 3.794416 1.801171 17 S 4.104899 3.599600 4.731359 4.709269 4.374506 18 O 3.322304 4.061370 3.638009 4.197068 4.624509 19 O 4.437742 3.431092 5.160636 4.755654 4.072663 16 17 18 19 16 H 0.000000 17 S 3.975064 0.000000 18 O 4.768400 1.624660 0.000000 19 O 3.624860 1.444391 2.752290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3122965 1.1426737 0.9568835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9007657494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000431 0.000104 0.000143 Rot= 1.000000 0.000067 0.000006 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) = -0.210007627239E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868945 0.000602382 -0.001072580 2 6 0.014022016 0.001971440 -0.017114967 3 6 0.011253495 0.004913185 -0.006817499 4 6 0.000425126 0.001399662 0.000766957 5 1 -0.001469484 0.000931637 0.000721216 6 1 -0.001771991 0.000549376 0.000393731 7 1 0.000135727 0.000127361 -0.000064468 8 1 0.000956579 0.000103661 -0.001095684 9 6 0.000684787 0.001186541 -0.000900580 10 6 0.001001160 0.001025650 -0.001542980 11 6 -0.001699853 -0.001676848 0.001087339 12 6 -0.000491259 -0.000625221 0.002400023 13 1 0.000203800 -0.000073020 -0.000136320 14 1 -0.000662844 -0.000453093 0.000422836 15 1 -0.000504211 -0.000257283 0.000695692 16 1 0.000242552 0.000063517 -0.000078613 17 16 -0.005045931 -0.002434553 0.029479660 18 8 -0.011866369 -0.006134635 -0.005192941 19 8 -0.006282242 -0.001219760 -0.001950822 ------------------------------------------------------------------- Cartesian Forces: Max 0.029479660 RMS 0.005739615 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 = 0.000006624 at pt 33 Maximum DWI gradient std dev = 0.006675842 at pt 36 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 = 0.30428 NET REACTION COORDINATE UP TO THIS POINT = 2.74409 # 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 0.169289 -1.306692 1.586909 2 6 0 0.363856 0.130165 1.300640 3 6 0 -0.738953 -1.297885 -0.635987 4 6 0 -0.413012 -2.045225 0.623851 5 1 0 0.541896 -1.710382 2.522911 6 1 0 -0.579496 -3.111737 0.662915 7 1 0 -1.166671 -1.914206 -1.448947 8 1 0 0.844709 0.700865 2.105798 9 6 0 -1.464033 0.012306 -0.381087 10 6 0 -0.824113 0.811211 0.694254 11 6 0 -2.465310 0.434375 -1.155722 12 6 0 -1.172877 2.068666 0.989161 13 1 0 -2.887479 -0.148949 -1.961561 14 1 0 -2.937781 1.401481 -1.039779 15 1 0 -1.968563 2.600225 0.487439 16 1 0 -0.681331 2.661840 1.746070 17 16 0 1.546090 0.121040 -0.328200 18 8 0 0.575252 -0.891257 -1.181381 19 8 0 1.801378 1.514215 -0.623561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477960 0.000000 3 C 2.401301 2.646892 0.000000 4 C 1.346100 2.407050 1.500648 0.000000 5 H 1.085311 2.216587 3.433564 2.151836 0.000000 6 H 2.161626 3.436064 2.236657 1.080135 2.584743 7 H 3.371985 3.752625 1.106209 2.209447 4.328556 8 H 2.180762 1.097814 3.744378 3.364378 2.465724 9 C 2.877587 2.486619 1.518984 2.519519 3.927417 10 C 2.503836 1.497598 2.495010 2.886726 3.401235 11 C 4.182637 3.759047 2.500231 3.677937 5.213023 12 C 3.681271 2.493262 3.763384 4.199398 4.424256 13 H 4.824504 4.614222 2.773691 4.050086 5.857403 14 H 4.887492 4.242006 3.504920 4.584965 5.872359 15 H 4.587292 3.493232 4.239019 4.900872 5.387660 16 H 4.061790 2.774924 4.621356 4.846424 4.606093 17 S 2.757107 2.012679 2.707305 3.072000 3.534309 18 O 2.828572 2.692289 1.479843 2.359485 3.793923 19 O 3.937945 2.772113 3.789636 4.373691 4.678098 6 7 8 9 10 6 H 0.000000 7 H 2.497762 0.000000 8 H 4.318125 4.849789 0.000000 9 C 3.410570 2.222655 3.462513 0.000000 10 C 3.930692 3.484042 2.188516 1.484623 0.000000 11 C 4.408928 2.699681 4.654541 1.334450 2.501588 12 C 5.224472 4.669869 2.681121 2.488166 1.337834 13 H 4.581787 2.517953 5.585232 2.133096 3.497533 14 H 5.369340 3.781274 4.969179 2.129699 2.796941 15 H 5.881055 4.977219 3.760472 2.776007 2.133801 16 H 5.875184 5.602132 2.510702 3.486754 2.133432 17 S 3.993904 3.571746 2.598553 3.012550 2.672005 18 O 3.108923 2.037722 3.662377 2.369721 2.893894 19 O 5.359385 4.609191 3.004355 3.602421 3.020605 11 12 13 14 15 11 C 0.000000 12 C 2.990287 0.000000 13 H 1.080681 4.069943 0.000000 14 H 1.082574 2.770671 1.804452 0.000000 15 H 2.763628 1.080461 3.794729 2.169969 0.000000 16 H 4.069960 1.079992 5.149189 3.800135 1.801364 17 S 4.107833 3.594645 4.732578 4.717093 4.377717 18 O 3.317073 4.065508 3.626321 4.197392 4.631025 19 O 4.433269 3.428481 5.151868 4.758736 4.077523 16 17 18 19 16 H 0.000000 17 S 3.964803 0.000000 18 O 4.772155 1.641703 0.000000 19 O 3.618845 1.446840 2.756963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3158489 1.1460703 0.9589330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1306799150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000472 0.000111 0.000173 Rot= 1.000000 0.000074 -0.000016 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) = -0.239216385120E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737934 0.001664968 -0.001340840 2 6 0.011121833 0.001673015 -0.013578864 3 6 0.006061572 0.002703944 -0.004561049 4 6 -0.000538332 0.001774281 0.000410997 5 1 -0.001147571 0.000873077 0.000449175 6 1 -0.001405440 0.000550042 0.000392818 7 1 0.000011015 0.000059241 -0.000040157 8 1 0.000839325 0.000147896 -0.000927113 9 6 0.000697116 0.000896481 -0.000922339 10 6 0.001566571 0.000998978 -0.001919425 11 6 -0.001771132 -0.001696543 0.001152169 12 6 -0.000407922 -0.000897481 0.002612142 13 1 0.000124912 -0.000103016 -0.000070579 14 1 -0.000583489 -0.000419086 0.000367591 15 1 -0.000499021 -0.000294345 0.000764127 16 1 0.000242402 0.000020673 -0.000050435 17 16 -0.002492043 -0.003115645 0.025900898 18 8 -0.005943683 -0.003054158 -0.006413671 19 8 -0.006614049 -0.001782321 -0.002225446 ------------------------------------------------------------------- Cartesian Forces: Max 0.025900898 RMS 0.004666566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004276 at pt 33 Maximum DWI gradient std dev = 0.006760794 at pt 36 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 = 0.30407 NET REACTION COORDINATE UP TO THIS POINT = 3.04816 # 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 0.170205 -1.303186 1.584162 2 6 0 0.380947 0.133204 1.279935 3 6 0 -0.730959 -1.294194 -0.642899 4 6 0 -0.414552 -2.041533 0.624459 5 1 0 0.522360 -1.694740 2.532395 6 1 0 -0.605722 -3.103370 0.671176 7 1 0 -1.166928 -1.913577 -1.450166 8 1 0 0.860076 0.704104 2.088542 9 6 0 -1.462816 0.013659 -0.382790 10 6 0 -0.821062 0.812954 0.690600 11 6 0 -2.468514 0.431358 -1.153617 12 6 0 -1.173540 2.066868 0.993962 13 1 0 -2.886016 -0.151592 -1.962280 14 1 0 -2.949264 1.393652 -1.032663 15 1 0 -1.979300 2.594324 0.503527 16 1 0 -0.676267 2.661796 1.745770 17 16 0 1.545377 0.118660 -0.312406 18 8 0 0.569902 -0.893765 -1.189937 19 8 0 1.792420 1.511598 -0.626766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483301 0.000000 3 C 2.402494 2.640283 0.000000 4 C 1.344666 2.406646 1.504934 0.000000 5 H 1.084654 2.220368 3.437111 2.153668 0.000000 6 H 2.162468 3.437952 2.239552 1.079920 2.592478 7 H 3.371594 3.746823 1.106971 2.210546 4.331555 8 H 2.181635 1.099698 3.739700 3.362549 2.462826 9 C 2.875715 2.485640 1.521102 2.517384 3.918910 10 C 2.501821 1.501400 2.495277 2.884045 3.389029 11 C 4.179343 3.759056 2.501491 3.673622 5.201183 12 C 3.675765 2.497452 3.764562 4.194228 4.403697 13 H 4.821193 4.611520 2.773189 4.046138 5.848114 14 H 4.883830 4.245838 3.506752 4.579445 5.856618 15 H 4.580254 3.497240 4.241841 4.894306 5.363831 16 H 4.057550 2.780014 4.621535 4.842224 4.586381 17 S 2.740385 1.972729 2.699461 3.063572 3.525319 18 O 2.832492 2.681537 1.466913 2.361897 3.807831 19 O 3.929732 2.743673 3.773615 4.365894 4.676960 6 7 8 9 10 6 H 0.000000 7 H 2.496127 0.000000 8 H 4.319068 4.845973 0.000000 9 C 3.400194 2.222854 3.461217 0.000000 10 C 3.922287 3.483744 2.189136 1.484212 0.000000 11 C 4.392512 2.698293 4.654621 1.334194 2.502169 12 C 5.211330 4.670947 2.681571 2.488934 1.337374 13 H 4.565942 2.514382 5.583420 2.132509 3.497450 14 H 5.349623 3.780052 4.972772 2.129846 2.799301 15 H 5.863321 4.979763 3.761284 2.777075 2.133024 16 H 5.864884 5.602571 2.512051 3.487414 2.133675 17 S 3.997016 3.575065 2.564553 3.010848 2.662349 18 O 3.119004 2.030841 3.658663 2.367878 2.895529 19 O 5.360379 4.600821 2.982317 3.591645 3.008962 11 12 13 14 15 11 C 0.000000 12 C 2.993985 0.000000 13 H 1.080775 4.073512 0.000000 14 H 1.082479 2.777341 1.804430 0.000000 15 H 2.768371 1.080734 3.800315 2.177687 0.000000 16 H 4.073506 1.080017 5.152454 3.807151 1.801560 17 S 4.112996 3.590908 4.736282 4.727174 4.383835 18 O 3.315002 4.071161 3.618107 4.200183 4.640368 19 O 4.427194 3.425202 5.141747 4.760486 4.083593 16 17 18 19 16 H 0.000000 17 S 3.954659 0.000000 18 O 4.776330 1.657293 0.000000 19 O 3.611966 1.449182 2.756353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200258 1.1487157 0.9610203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3427204310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 -0.000042 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) = -0.262029846947E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.09D-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 0.000447429 0.002219362 -0.001409837 2 6 0.007740293 0.001538135 -0.009335358 3 6 0.003171022 0.001476094 -0.003242071 4 6 -0.001172976 0.002041569 0.000157229 5 1 -0.000790635 0.000723460 0.000215367 6 1 -0.001030444 0.000508341 0.000351730 7 1 -0.000011483 0.000024643 -0.000052637 8 1 0.000604928 0.000173338 -0.000646303 9 6 0.000657491 0.000652074 -0.000977778 10 6 0.001783114 0.000965676 -0.002098647 11 6 -0.001801199 -0.001632246 0.001187918 12 6 -0.000367442 -0.001060647 0.002688902 13 1 0.000019616 -0.000131802 0.000009910 14 1 -0.000473276 -0.000356467 0.000298711 15 1 -0.000436489 -0.000297642 0.000770728 16 1 0.000209881 -0.000031640 0.000001184 17 16 0.000455962 -0.003742281 0.020709355 18 8 -0.002386848 -0.000883609 -0.006123010 19 8 -0.006618944 -0.002186358 -0.002505392 ------------------------------------------------------------------- Cartesian Forces: Max 0.020709355 RMS 0.003646081 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 = 0.000002938 at pt 28 Maximum DWI gradient std dev = 0.007043685 at pt 36 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 = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 3.35228 # 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 0.170616 -1.297855 1.580839 2 6 0 0.395674 0.136959 1.262552 3 6 0 -0.725054 -1.291188 -0.649715 4 6 0 -0.417598 -2.036236 0.624616 5 1 0 0.505536 -1.678910 2.538955 6 1 0 -0.630608 -3.093367 0.680114 7 1 0 -1.166706 -1.913108 -1.452457 8 1 0 0.872977 0.708700 2.074106 9 6 0 -1.461267 0.015038 -0.385221 10 6 0 -0.817002 0.815116 0.685682 11 6 0 -2.472822 0.427581 -1.150780 12 6 0 -1.174423 2.064325 1.000349 13 1 0 -2.887095 -0.155783 -1.960934 14 1 0 -2.961428 1.385167 -1.025047 15 1 0 -1.991501 2.587390 0.523690 16 1 0 -0.670946 2.660266 1.747251 17 16 0 1.546976 0.115016 -0.296438 18 8 0 0.567498 -0.894048 -1.199774 19 8 0 1.780882 1.507590 -0.631575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486826 0.000000 3 C 2.403672 2.636741 0.000000 4 C 1.343712 2.406481 1.507828 0.000000 5 H 1.084141 2.222309 3.439811 2.155122 0.000000 6 H 2.162667 3.439113 2.241699 1.079806 2.597461 7 H 3.371624 3.743672 1.107355 2.211460 4.333891 8 H 2.182404 1.101510 3.737975 3.361737 2.460036 9 C 2.872650 2.485608 1.522561 2.513312 3.910061 10 C 2.498268 1.504413 2.495648 2.879837 3.376966 11 C 4.174522 3.759907 2.501984 3.666929 5.188648 12 C 3.667473 2.499739 3.766180 4.186712 4.381938 13 H 4.816439 4.610112 2.771797 4.039751 5.837710 14 H 4.878417 4.249854 3.507865 4.571483 5.840421 15 H 4.570278 3.499876 4.245484 4.885209 5.338333 16 H 4.050018 2.782029 4.621943 4.835454 4.565014 17 S 2.723001 1.938150 2.695243 3.055450 3.513150 18 O 2.837672 2.674986 1.459787 2.367151 3.820725 19 O 3.918961 2.717564 3.756755 4.355460 4.672532 6 7 8 9 10 6 H 0.000000 7 H 2.495651 0.000000 8 H 4.319687 4.844670 0.000000 9 C 3.389265 2.223400 3.460946 0.000000 10 C 3.912930 3.483840 2.189766 1.483926 0.000000 11 C 4.375272 2.697364 4.655458 1.333986 2.502902 12 C 5.196160 4.672932 2.680023 2.490313 1.336894 13 H 4.549315 2.511270 5.582743 2.131910 3.497500 14 H 5.328937 3.779196 4.976446 2.130050 2.801805 15 H 5.843587 4.983967 3.760120 2.779256 2.132286 16 H 5.851897 5.603540 2.509809 3.488448 2.133737 17 S 3.998656 3.579628 2.534997 3.011213 2.653883 18 O 3.131524 2.027263 3.657924 2.367662 2.897073 19 O 5.357670 4.589477 2.963651 3.577699 2.993942 11 12 13 14 15 11 C 0.000000 12 C 2.998688 0.000000 13 H 1.080872 4.078152 0.000000 14 H 1.082366 2.785116 1.804421 0.000000 15 H 2.774941 1.080933 3.807945 2.187393 0.000000 16 H 4.078017 1.080044 5.156751 3.815471 1.801742 17 S 4.121453 3.589913 4.743929 4.740238 4.393866 18 O 3.315517 4.077598 3.613671 4.204601 4.651797 19 O 4.419276 3.421544 5.130694 4.760180 4.090413 16 17 18 19 16 H 0.000000 17 S 3.946408 0.000000 18 O 4.780360 1.671408 0.000000 19 O 3.605404 1.451307 2.750094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3246671 1.1503087 0.9632023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5384726990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000524 0.000096 0.000305 Rot= 1.000000 0.000052 -0.000065 0.000020 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) = -0.279179386566E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027933 0.002204328 -0.001146538 2 6 0.004550014 0.001419777 -0.005249492 3 6 0.001940840 0.001050265 -0.002503813 4 6 -0.001361580 0.002129825 -0.000093557 5 1 -0.000491451 0.000508891 0.000069575 6 1 -0.000702543 0.000441212 0.000253878 7 1 0.000032691 0.000026398 -0.000086422 8 1 0.000332034 0.000172296 -0.000348102 9 6 0.000614124 0.000553964 -0.001057967 10 6 0.001559424 0.000922240 -0.001962636 11 6 -0.001785021 -0.001498519 0.001193462 12 6 -0.000418100 -0.001049306 0.002584152 13 1 -0.000082853 -0.000151926 0.000084178 14 1 -0.000365971 -0.000285608 0.000239264 15 1 -0.000322648 -0.000256675 0.000693903 16 1 0.000140029 -0.000081689 0.000073393 17 16 0.003012273 -0.004069888 0.014829955 18 8 -0.000506739 0.000390318 -0.004779461 19 8 -0.006172456 -0.002425903 -0.002793772 ------------------------------------------------------------------- Cartesian Forces: Max 0.014829955 RMS 0.002717273 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.008027995 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30381 NET REACTION COORDINATE UP TO THIS POINT = 3.65609 # 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 0.169767 -1.291344 1.577723 2 6 0 0.406568 0.141432 1.250529 3 6 0 -0.719574 -1.287683 -0.657001 4 6 0 -0.421737 -2.029189 0.623939 5 1 0 0.491314 -1.665116 2.542877 6 1 0 -0.653137 -3.081924 0.687705 7 1 0 -1.164246 -1.911722 -1.456730 8 1 0 0.881074 0.714409 2.064786 9 6 0 -1.459233 0.016889 -0.388707 10 6 0 -0.812656 0.817789 0.679964 11 6 0 -2.478631 0.422982 -1.146964 12 6 0 -1.175955 2.061245 1.008477 13 1 0 -2.891891 -0.161904 -1.956639 14 1 0 -2.974502 1.376074 -1.016556 15 1 0 -2.003813 2.580619 0.546467 16 1 0 -0.667006 2.656537 1.752224 17 16 0 1.551608 0.109912 -0.281548 18 8 0 0.567761 -0.892292 -1.209385 19 8 0 1.766844 1.501828 -0.638874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488616 0.000000 3 C 2.405189 2.636141 0.000000 4 C 1.343129 2.406304 1.509750 0.000000 5 H 1.083799 2.222827 3.442082 2.156046 0.000000 6 H 2.162285 3.439443 2.243201 1.079752 2.599764 7 H 3.372294 3.743280 1.107575 2.212307 4.335730 8 H 2.183171 1.102939 3.738793 3.361649 2.458175 9 C 2.869140 2.486729 1.523479 2.507646 3.902302 10 C 2.493907 1.506489 2.495828 2.874237 3.366838 11 C 4.168554 3.761864 2.502143 3.657875 5.176452 12 C 3.657166 2.499730 3.767946 4.177123 4.361185 13 H 4.810520 4.610615 2.770451 4.030855 5.826780 14 H 4.871533 4.253898 3.508501 4.561101 5.824970 15 H 4.558513 3.500754 4.249867 4.874351 5.313904 16 H 4.039357 2.780290 4.622121 4.825889 4.543514 17 S 2.707377 1.912947 2.693048 3.047909 3.500332 18 O 2.843522 2.673152 1.455573 2.373335 3.831785 19 O 3.907143 2.696455 3.736840 4.341965 4.666910 6 7 8 9 10 6 H 0.000000 7 H 2.495838 0.000000 8 H 4.319988 4.845717 0.000000 9 C 3.378032 2.224237 3.461676 0.000000 10 C 3.902982 3.484151 2.190238 1.483766 0.000000 11 C 4.356926 2.697110 4.657026 1.333805 2.503800 12 C 5.179615 4.675665 2.676028 2.492340 1.336446 13 H 4.531125 2.509289 5.583462 2.131404 3.497813 14 H 5.307258 3.778939 4.979753 2.130168 2.804183 15 H 5.823115 4.989870 3.756409 2.782774 2.131724 16 H 5.836380 5.604786 2.503219 3.489836 2.133530 17 S 3.998521 3.583841 2.514023 3.014183 2.648648 18 O 3.143888 2.024911 3.660581 2.368297 2.898201 19 O 5.350411 4.573018 2.952015 3.560225 2.976753 11 12 13 14 15 11 C 0.000000 12 C 3.004463 0.000000 13 H 1.080948 4.083961 0.000000 14 H 1.082256 2.793741 1.804427 0.000000 15 H 2.783624 1.080996 3.817808 2.199138 0.000000 16 H 4.083632 1.080075 5.162305 3.824954 1.801851 17 S 4.133979 3.593252 4.756521 4.757002 4.408063 18 O 3.318787 4.084463 3.614007 4.210736 4.664453 19 O 4.409776 3.418593 5.119406 4.758027 4.097155 16 17 18 19 16 H 0.000000 17 S 3.942559 0.000000 18 O 4.784346 1.683226 0.000000 19 O 3.601989 1.453079 2.737717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3294706 1.1504595 0.9653972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7088538826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000563 0.000069 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291717604628E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439199 0.001767852 -0.000666114 2 6 0.002224489 0.001174288 -0.002299703 3 6 0.001457689 0.001040763 -0.001960109 4 6 -0.001179286 0.001969785 -0.000344836 5 1 -0.000310874 0.000296009 0.000016616 6 1 -0.000442152 0.000348474 0.000124199 7 1 0.000082803 0.000052123 -0.000113280 8 1 0.000123815 0.000139990 -0.000135885 9 6 0.000557672 0.000627366 -0.001085334 10 6 0.001063047 0.000864206 -0.001507696 11 6 -0.001704669 -0.001298405 0.001175320 12 6 -0.000550783 -0.000885401 0.002300710 13 1 -0.000146139 -0.000154176 0.000132295 14 1 -0.000288098 -0.000226434 0.000200806 15 1 -0.000199877 -0.000181582 0.000538808 16 1 0.000045568 -0.000112758 0.000148548 17 16 0.004307970 -0.003830638 0.009599180 18 8 0.000625629 0.000913728 -0.003092174 19 8 -0.005227605 -0.002505190 -0.003031350 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599180 RMS 0.001992932 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 = 0.000001000 at pt 33 Maximum DWI gradient std dev = 0.008727124 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30331 NET REACTION COORDINATE UP TO THIS POINT = 3.95941 # 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 0.166837 -1.284818 1.575664 2 6 0 0.413261 0.145980 1.244054 3 6 0 -0.713689 -1.282797 -0.664612 4 6 0 -0.426154 -2.021068 0.622006 5 1 0 0.477853 -1.655019 2.545416 6 1 0 -0.671748 -3.070193 0.691436 7 1 0 -1.158934 -1.908194 -1.463203 8 1 0 0.884304 0.720115 2.060662 9 6 0 -1.456664 0.019830 -0.393148 10 6 0 -0.808931 0.820962 0.674593 11 6 0 -2.485989 0.417837 -1.141994 12 6 0 -1.178676 2.058108 1.017954 13 1 0 -2.900221 -0.169649 -1.949351 14 1 0 -2.989014 1.366383 -1.006628 15 1 0 -2.014626 2.575371 0.568498 16 1 0 -0.666775 2.650642 1.761928 17 16 0 1.558742 0.103891 -0.268836 18 8 0 0.571108 -0.889305 -1.217089 19 8 0 1.751741 1.494282 -0.649306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489253 0.000000 3 C 2.407108 2.637125 0.000000 4 C 1.342820 2.405755 1.510996 0.000000 5 H 1.083605 2.222907 3.444214 2.156555 0.000000 6 H 2.161631 3.438953 2.243972 1.079722 2.600297 7 H 3.373571 3.744418 1.107751 2.213098 4.337303 8 H 2.183973 1.103794 3.740637 3.361714 2.457936 9 C 2.866022 2.488566 1.523988 2.501550 3.896490 10 C 2.489651 1.507859 2.495665 2.868173 3.359505 11 C 4.161993 3.764675 2.502218 3.647311 5.165084 12 C 3.646450 2.498323 3.769468 4.166862 4.343333 13 H 4.803767 4.612659 2.769580 4.020029 5.815552 14 H 4.863794 4.257984 3.508879 4.549233 5.810771 15 H 4.546891 3.500421 4.254228 4.863471 5.293095 16 H 4.027090 2.776329 4.621931 4.814789 4.523577 17 S 2.695940 1.898087 2.691372 3.041194 3.490287 18 O 2.849445 2.674688 1.452849 2.378590 3.840763 19 O 3.896897 2.682211 3.713589 4.326332 4.663382 6 7 8 9 10 6 H 0.000000 7 H 2.496009 0.000000 8 H 4.320013 4.847727 0.000000 9 C 3.367589 2.225070 3.462906 0.000000 10 C 3.893609 3.484389 2.190526 1.483726 0.000000 11 C 4.338120 2.697160 4.659104 1.333676 2.504999 12 C 5.163628 4.678470 2.670833 2.494607 1.336091 13 H 4.511430 2.508179 5.585205 2.131086 3.498555 14 H 5.285484 3.778956 4.982823 2.130178 2.806555 15 H 5.804379 4.996236 3.751309 2.786911 2.131410 16 H 5.820132 5.605951 2.494398 3.491340 2.133128 17 S 3.996500 3.586190 2.502231 3.019137 2.647664 18 O 3.153321 2.022808 3.664967 2.370077 2.899652 19 O 5.339037 4.550967 2.948849 3.540266 2.960255 11 12 13 14 15 11 C 0.000000 12 C 3.010803 0.000000 13 H 1.080996 4.090418 0.000000 14 H 1.082172 2.802631 1.804440 0.000000 15 H 2.793370 1.080918 3.828704 2.211810 0.000000 16 H 4.089954 1.080110 5.168744 3.834973 1.801845 17 S 4.149797 3.601145 4.772977 4.777061 4.424737 18 O 3.325674 4.091993 3.619978 4.219822 4.677427 19 O 4.399981 3.418333 5.108771 4.755922 4.103330 16 17 18 19 16 H 0.000000 17 S 3.944980 0.000000 18 O 4.789376 1.691461 0.000000 19 O 3.605612 1.454370 2.719882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340655 1.1490557 0.9673444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8390964730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301013611040E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 -0.000800542 0.001223717 -0.000272880 2 6 0.000961384 0.000835555 -0.000816461 3 6 0.001217535 0.001098898 -0.001508679 4 6 -0.000867624 0.001595301 -0.000531748 5 1 -0.000239948 0.000153872 0.000011710 6 1 -0.000263707 0.000240719 0.000015347 7 1 0.000103815 0.000080688 -0.000119861 8 1 0.000024832 0.000090198 -0.000036066 9 6 0.000476530 0.000749602 -0.000990264 10 6 0.000602801 0.000787448 -0.000940691 11 6 -0.001520028 -0.001054803 0.001156616 12 6 -0.000678296 -0.000669351 0.001927173 13 1 -0.000153121 -0.000134913 0.000147892 14 1 -0.000238895 -0.000188118 0.000182778 15 1 -0.000123646 -0.000105958 0.000362841 16 1 -0.000039229 -0.000116315 0.000192475 17 16 0.004169379 -0.003020350 0.005997298 18 8 0.001327332 0.000833276 -0.001665285 19 8 -0.003958573 -0.002399465 -0.003112196 ------------------------------------------------------------------- Cartesian Forces: Max 0.005997298 RMS 0.001484047 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008815646 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30352 NET REACTION COORDINATE UP TO THIS POINT = 4.26293 # 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 0.161581 -1.279110 1.574588 2 6 0 0.416846 0.149979 1.241177 3 6 0 -0.707231 -1.276481 -0.672287 4 6 0 -0.430365 -2.013018 0.618683 5 1 0 0.462850 -1.648162 2.547722 6 1 0 -0.686267 -3.059503 0.690494 7 1 0 -1.151613 -1.902048 -1.471458 8 1 0 0.884711 0.724568 2.059837 9 6 0 -1.453586 0.024042 -0.397955 10 6 0 -0.806172 0.824571 0.670500 11 6 0 -2.494380 0.412599 -1.135709 12 6 0 -1.182868 2.055283 1.028161 13 1 0 -2.910396 -0.177994 -1.939917 14 1 0 -3.005231 1.356039 -0.994531 15 1 0 -2.023853 2.571743 0.587519 16 1 0 -0.671315 2.643583 1.775767 17 16 0 1.566830 0.098056 -0.258267 18 8 0 0.577580 -0.886569 -1.222084 19 8 0 1.737634 1.485408 -0.662858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489503 0.000000 3 C 2.409002 2.638121 0.000000 4 C 1.342675 2.404958 1.511868 0.000000 5 H 1.083491 2.223171 3.446113 2.156883 0.000000 6 H 2.161080 3.438151 2.244277 1.079709 2.600317 7 H 3.375045 3.745566 1.107918 2.213866 4.338751 8 H 2.184745 1.104199 3.742056 3.361656 2.458830 9 C 2.863197 2.490206 1.524357 2.496027 3.891787 10 C 2.485839 1.508814 2.495454 2.862836 3.353922 11 C 4.154722 3.767464 2.502329 3.636161 5.153601 12 C 3.636523 2.496926 3.770730 4.157524 4.328158 13 H 4.795961 4.614917 2.769024 4.008029 5.803368 14 H 4.855212 4.261875 3.509246 4.536843 5.796583 15 H 4.536463 3.499888 4.257867 4.853886 5.275764 16 H 4.015185 2.772714 4.621814 4.804252 4.505698 17 S 2.688990 1.890368 2.689260 3.035533 3.484483 18 O 2.854561 2.677297 1.450878 2.381862 3.847678 19 O 3.890073 2.674547 3.688562 4.310633 4.663921 6 7 8 9 10 6 H 0.000000 7 H 2.496054 0.000000 8 H 4.319984 4.849306 0.000000 9 C 3.358832 2.225628 3.463973 0.000000 10 C 3.885976 3.484504 2.190741 1.483775 0.000000 11 C 4.319697 2.696913 4.661233 1.333608 2.506423 12 C 5.149919 4.680762 2.666466 2.496604 1.335841 13 H 4.490981 2.507017 5.587082 2.130906 3.499596 14 H 5.264401 3.778689 4.985938 2.130193 2.809030 15 H 5.788840 5.001499 3.746935 2.790545 2.131253 16 H 5.805448 5.606952 2.486872 3.492707 2.132746 17 S 3.993340 3.586388 2.496279 3.024550 2.649825 18 O 3.158624 2.020765 3.668937 2.373612 2.902524 19 O 5.325699 4.525090 2.952867 3.519893 2.947118 11 12 13 14 15 11 C 0.000000 12 C 3.016754 0.000000 13 H 1.081027 4.096506 0.000000 14 H 1.082118 2.810913 1.804440 0.000000 15 H 2.802287 1.080811 3.838612 2.223493 0.000000 16 H 4.096040 1.080138 5.175044 3.844409 1.801791 17 S 4.166805 3.611990 4.790584 4.798786 4.441563 18 O 3.336500 4.100886 3.630886 4.232919 4.690633 19 O 4.391406 3.422519 5.099213 4.756208 4.110031 16 17 18 19 16 H 0.000000 17 S 3.953011 0.000000 18 O 4.796751 1.696186 0.000000 19 O 3.618190 1.455202 2.699025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3382920 1.1464996 0.9688106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9264338506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000662 0.000001 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308118488034E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.22D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 -0.000958273 0.000792120 -0.000117770 2 6 0.000385046 0.000547089 -0.000255893 3 6 0.001018332 0.001032253 -0.001166483 4 6 -0.000633319 0.001164397 -0.000611282 5 1 -0.000213474 0.000084261 0.000007406 6 1 -0.000160933 0.000153080 -0.000043649 7 1 0.000098147 0.000094573 -0.000111839 8 1 -0.000005639 0.000047394 0.000000938 9 6 0.000390945 0.000772632 -0.000804587 10 6 0.000312865 0.000692886 -0.000491378 11 6 -0.001232608 -0.000810525 0.001134551 12 6 -0.000733535 -0.000484953 0.001559325 13 1 -0.000126301 -0.000102920 0.000139942 14 1 -0.000194335 -0.000164582 0.000174864 15 1 -0.000092636 -0.000059133 0.000231934 16 1 -0.000089396 -0.000103241 0.000187864 17 16 0.003307152 -0.001976593 0.003868420 18 8 0.001607789 0.000438708 -0.000730888 19 8 -0.002679826 -0.002117446 -0.002971475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868420 RMS 0.001112648 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951264 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30403 NET REACTION COORDINATE UP TO THIS POINT = 4.56696 # 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 0.154399 -1.274334 1.573725 2 6 0 0.418536 0.153386 1.240018 3 6 0 -0.700413 -1.269360 -0.680028 4 6 0 -0.434588 -2.005723 0.614157 5 1 0 0.445659 -1.643285 2.549846 6 1 0 -0.698170 -3.050287 0.685970 7 1 0 -1.143464 -1.893775 -1.481051 8 1 0 0.883872 0.727359 2.060776 9 6 0 -1.450022 0.029113 -0.402588 10 6 0 -0.804245 0.828523 0.667823 11 6 0 -2.503097 0.407577 -1.127993 12 6 0 -1.188509 2.052780 1.038733 13 1 0 -2.920953 -0.185892 -1.929150 14 1 0 -3.022574 1.345160 -0.979689 15 1 0 -2.032655 2.568849 0.603879 16 1 0 -0.679910 2.636328 1.792062 17 16 0 1.574711 0.093293 -0.249186 18 8 0 0.586559 -0.885323 -1.224558 19 8 0 1.725953 1.475840 -0.679026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489802 0.000000 3 C 2.410421 2.638717 0.000000 4 C 1.342611 2.404427 1.512550 0.000000 5 H 1.083407 2.223603 3.447519 2.157102 0.000000 6 H 2.160785 3.437662 2.244473 1.079698 2.600391 7 H 3.376360 3.746321 1.108073 2.214709 4.340068 8 H 2.185434 1.104367 3.742840 3.361663 2.459913 9 C 2.859887 2.491005 1.524768 2.491071 3.886823 10 C 2.482270 1.509441 2.495715 2.858754 3.348747 11 C 4.146129 3.769353 2.502490 3.624615 5.140788 12 C 3.627575 2.496158 3.772132 4.149711 4.314495 13 H 4.786714 4.616375 2.768575 3.995273 5.789601 14 H 4.845084 4.264817 3.509693 4.523985 5.780750 15 H 4.527015 3.499639 4.260884 4.845682 5.260314 16 H 4.004625 2.770621 4.622342 4.795443 4.489569 17 S 2.685273 1.886288 2.686752 3.031256 3.482103 18 O 2.858055 2.679792 1.449239 2.383046 3.852335 19 O 3.886917 2.672257 3.663793 4.296689 4.668373 6 7 8 9 10 6 H 0.000000 7 H 2.496355 0.000000 8 H 4.320134 4.850254 0.000000 9 C 3.351559 2.225883 3.464501 0.000000 10 C 3.880303 3.484772 2.190956 1.483868 0.000000 11 C 4.301749 2.696196 4.662838 1.333572 2.507638 12 C 5.138693 4.682588 2.663845 2.498204 1.335678 13 H 4.470389 2.505420 5.588401 2.130788 3.500537 14 H 5.243780 3.777978 4.988629 2.130246 2.811084 15 H 5.776009 5.005258 3.744297 2.793331 2.131153 16 H 5.793217 5.608028 2.482294 3.493870 2.132494 17 S 3.990314 3.585304 2.493035 3.029300 2.653469 18 O 3.160335 2.018847 3.671860 2.378968 2.907355 19 O 5.312760 4.497900 2.962404 3.500893 2.938524 11 12 13 14 15 11 C 0.000000 12 C 3.021511 0.000000 13 H 1.081047 4.101382 0.000000 14 H 1.082087 2.817543 1.804417 0.000000 15 H 2.809233 1.080744 3.846285 2.232721 0.000000 16 H 4.100983 1.080142 5.180214 3.851986 1.801735 17 S 4.183251 3.624045 4.807413 4.820356 4.457486 18 O 3.350655 4.111666 3.645311 4.249807 4.704760 19 O 4.384931 3.431857 5.090963 4.759830 4.119181 16 17 18 19 16 H 0.000000 17 S 3.964471 0.000000 18 O 4.806866 1.698671 0.000000 19 O 3.638844 1.455703 2.677857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3421786 1.1432716 0.9696847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9757499140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000715 -0.000021 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 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) = -0.313600605190E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.000923932 0.000504898 -0.000113808 2 6 0.000130364 0.000360804 -0.000074586 3 6 0.000806057 0.000847089 -0.000902418 4 6 -0.000509323 0.000802442 -0.000585198 5 1 -0.000184248 0.000052145 -0.000004837 6 1 -0.000107925 0.000098242 -0.000060649 7 1 0.000081371 0.000091022 -0.000096024 8 1 -0.000012934 0.000020338 0.000013118 9 6 0.000301653 0.000680494 -0.000609256 10 6 0.000146716 0.000581979 -0.000218056 11 6 -0.000909790 -0.000592218 0.001064646 12 6 -0.000710707 -0.000364509 0.001227073 13 1 -0.000094378 -0.000070037 0.000120336 14 1 -0.000142592 -0.000144988 0.000162922 15 1 -0.000078102 -0.000039681 0.000154607 16 1 -0.000104891 -0.000086437 0.000153533 17 16 0.002376398 -0.001045930 0.002578575 18 8 0.001551688 0.000041759 -0.000200762 19 8 -0.001615424 -0.001737411 -0.002609215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609215 RMS 0.000827413 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012705690 at pt 36 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 = 0.30435 NET REACTION COORDINATE UP TO THIS POINT = 4.87131 # 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 0.146001 -1.270263 1.572446 2 6 0 0.419118 0.156443 1.239506 3 6 0 -0.693573 -1.262087 -0.687847 4 6 0 -0.439300 -1.999259 0.608842 5 1 0 0.427155 -1.639508 2.551336 6 1 0 -0.709255 -3.042244 0.679512 7 1 0 -1.135189 -1.884235 -1.491601 8 1 0 0.882401 0.728780 2.062648 9 6 0 -1.446097 0.034496 -0.406868 10 6 0 -0.802976 0.832640 0.666232 11 6 0 -2.511678 0.402921 -1.118993 12 6 0 -1.195475 2.050334 1.049555 13 1 0 -2.931424 -0.192746 -1.917539 14 1 0 -3.040052 1.334115 -0.962196 15 1 0 -2.042088 2.565803 0.618876 16 1 0 -0.691371 2.629154 1.809490 17 16 0 1.581990 0.089951 -0.241129 18 8 0 0.597214 -0.886015 -1.224958 19 8 0 1.717296 1.466096 -0.697017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490279 0.000000 3 C 2.411198 2.639128 0.000000 4 C 1.342589 2.404511 1.513103 0.000000 5 H 1.083336 2.224052 3.448302 2.157185 0.000000 6 H 2.160720 3.437793 2.244744 1.079670 2.600542 7 H 3.377394 3.746889 1.108203 2.215706 4.341215 8 H 2.186036 1.104429 3.743323 3.361940 2.460661 9 C 2.855671 2.490873 1.525244 2.486256 3.881023 10 C 2.478705 1.509767 2.496673 2.855732 3.343405 11 C 4.136018 3.769991 2.502727 3.612567 5.126361 12 C 3.619300 2.495960 3.773937 4.143095 4.301536 13 H 4.776147 4.616816 2.768322 3.982057 5.774428 14 H 4.833024 4.266176 3.510198 4.510371 5.762713 15 H 4.518011 3.499675 4.263655 4.838266 5.245589 16 H 3.995352 2.769904 4.623684 4.788247 4.474698 17 S 2.683524 1.883871 2.684353 3.028673 3.481743 18 O 2.859495 2.681794 1.447775 2.382541 3.854487 19 O 3.886784 2.674056 3.640790 4.285424 4.675580 6 7 8 9 10 6 H 0.000000 7 H 2.497226 0.000000 8 H 4.320539 4.850897 0.000000 9 C 3.345070 2.225946 3.464455 0.000000 10 C 3.876040 3.485400 2.191178 1.483975 0.000000 11 C 4.283984 2.695300 4.663561 1.333537 2.508257 12 C 5.129103 4.684223 2.662787 2.499517 1.335580 13 H 4.449983 2.503801 5.588949 2.130718 3.501082 14 H 5.223058 3.777108 4.990165 2.130279 2.812075 15 H 5.764574 5.007935 3.743229 2.795509 2.131079 16 H 5.782900 5.609354 2.480377 3.494869 2.132360 17 S 3.988487 3.583874 2.490967 3.033127 2.657621 18 O 3.159619 2.017117 3.673860 2.385736 2.913916 19 O 5.301709 4.471325 2.975977 3.484354 2.934533 11 12 13 14 15 11 C 0.000000 12 C 3.024725 0.000000 13 H 1.081055 4.104701 0.000000 14 H 1.082075 2.821804 1.804379 0.000000 15 H 2.814030 1.080715 3.851482 2.238923 0.000000 16 H 4.104345 1.080118 5.183792 3.856899 1.801668 17 S 4.198418 3.636383 4.822984 4.840574 4.472515 18 O 3.367164 4.124233 3.662182 4.269394 4.720242 19 O 4.380939 3.446170 5.084488 4.766560 4.132057 16 17 18 19 16 H 0.000000 17 S 3.977532 0.000000 18 O 4.819206 1.700063 0.000000 19 O 3.665646 1.455994 2.658144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3458480 1.1396329 0.9699401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9929106844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000763 -0.000034 0.000500 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317752120065E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=7.68D-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 -0.000758619 0.000324259 -0.000136673 2 6 0.000026406 0.000244176 -0.000032603 3 6 0.000589366 0.000623350 -0.000668299 4 6 -0.000434257 0.000538728 -0.000481001 5 1 -0.000143405 0.000035711 -0.000016137 6 1 -0.000079475 0.000066458 -0.000054062 7 1 0.000063326 0.000076377 -0.000074676 8 1 -0.000013178 0.000006584 0.000013276 9 6 0.000196465 0.000534975 -0.000449444 10 6 0.000048034 0.000460455 -0.000078475 11 6 -0.000614286 -0.000409270 0.000912819 12 6 -0.000625527 -0.000303365 0.000927123 13 1 -0.000067331 -0.000043068 0.000095905 14 1 -0.000089727 -0.000123599 0.000138498 15 1 -0.000065693 -0.000033526 0.000108159 16 1 -0.000097772 -0.000071743 0.000112155 17 16 0.001620066 -0.000393338 0.001682612 18 8 0.001285438 -0.000196375 0.000071153 19 8 -0.000839831 -0.001336787 -0.002070329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070329 RMS 0.000597668 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017031808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30459 NET REACTION COORDINATE UP TO THIS POINT = 5.17590 # 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 0.137079 -1.266555 1.570559 2 6 0 0.419142 0.159403 1.238997 3 6 0 -0.686999 -1.254996 -0.695623 4 6 0 -0.444845 -1.993346 0.603247 5 1 0 0.408494 -1.636195 2.551975 6 1 0 -0.720865 -3.034785 0.672534 7 1 0 -1.127038 -1.874154 -1.502679 8 1 0 0.880636 0.729426 2.064771 9 6 0 -1.442064 0.039879 -0.410903 10 6 0 -0.802252 0.836725 0.665287 11 6 0 -2.520005 0.398656 -1.109142 12 6 0 -1.203760 2.047522 1.060741 13 1 0 -2.941870 -0.198497 -1.905452 14 1 0 -3.057010 1.323237 -0.942810 15 1 0 -2.052871 2.561903 0.633716 16 1 0 -0.704997 2.621737 1.827604 17 16 0 1.588763 0.087911 -0.233949 18 8 0 0.608782 -0.888446 -1.223686 19 8 0 1.711756 1.456459 -0.715955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490922 0.000000 3 C 2.411394 2.639475 0.000000 4 C 1.342591 2.405198 1.513560 0.000000 5 H 1.083272 2.224454 3.448523 2.157147 0.000000 6 H 2.160822 3.438507 2.245139 1.079621 2.600732 7 H 3.378159 3.747374 1.108300 2.216871 4.342200 8 H 2.186564 1.104448 3.743686 3.362505 2.460986 9 C 2.850729 2.490089 1.525743 2.481321 3.874589 10 C 2.475005 1.509871 2.498131 2.853225 3.337788 11 C 4.124782 3.769560 2.503093 3.600034 5.110822 12 C 3.611215 2.496114 3.776041 4.136892 4.288696 13 H 4.764801 4.616498 2.768451 3.968651 5.758522 14 H 4.819362 4.265961 3.510746 4.495934 5.742950 15 H 4.508952 3.499889 4.266318 4.830835 5.230875 16 H 3.986726 2.770061 4.625588 4.781812 4.460332 17 S 2.682949 1.882204 2.682469 3.027886 3.482377 18 O 2.858894 2.683050 1.446464 2.380886 3.854200 19 O 3.888774 2.678627 3.620281 4.276959 4.684268 6 7 8 9 10 6 H 0.000000 7 H 2.498717 0.000000 8 H 4.321159 4.851400 0.000000 9 C 3.338790 2.225924 3.464011 0.000000 10 C 3.872372 3.486320 2.191387 1.484085 0.000000 11 C 4.266121 2.694605 4.663420 1.333498 2.508222 12 C 5.119935 4.685782 2.662735 2.500631 1.335524 13 H 4.429831 2.502733 5.588852 2.130709 3.501193 14 H 5.201852 3.776448 4.990311 2.130254 2.811868 15 H 5.753143 5.009985 3.743174 2.797305 2.131029 16 H 5.773273 5.610877 2.480185 3.495737 2.132302 17 S 3.988399 3.582590 2.489397 3.036368 2.662010 18 O 3.157591 2.015571 3.674964 2.393402 2.921549 19 O 5.293092 4.446422 2.991951 3.470784 2.934644 11 12 13 14 15 11 C 0.000000 12 C 3.026492 0.000000 13 H 1.081051 4.106572 0.000000 14 H 1.082077 2.823710 1.804332 0.000000 15 H 2.816985 1.080707 3.854543 2.242325 0.000000 16 H 4.106194 1.080077 5.185850 3.859179 1.801587 17 S 4.212422 3.648902 4.837623 4.859189 4.487201 18 O 3.385124 4.138095 3.680757 4.290509 4.737009 19 O 4.379652 3.465002 5.080357 4.776017 4.149221 16 17 18 19 16 H 0.000000 17 S 3.991442 0.000000 18 O 4.832988 1.700946 0.000000 19 O 3.697061 1.456153 2.640630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3494935 1.1356078 0.9696014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9834583558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000807 -0.000043 0.000513 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320723432334E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-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 -0.000528051 0.000211566 -0.000127667 2 6 -0.000002152 0.000163900 -0.000037849 3 6 0.000384395 0.000410077 -0.000442518 4 6 -0.000348265 0.000351527 -0.000334078 5 1 -0.000097271 0.000026572 -0.000021007 6 1 -0.000058288 0.000047040 -0.000037771 7 1 0.000046097 0.000056396 -0.000049360 8 1 -0.000009834 0.000001849 0.000007144 9 6 0.000078969 0.000383719 -0.000325043 10 6 -0.000012265 0.000344580 -0.000015597 11 6 -0.000359706 -0.000262888 0.000684436 12 6 -0.000493673 -0.000275955 0.000651206 13 1 -0.000043525 -0.000023851 0.000069132 14 1 -0.000042357 -0.000100065 0.000101404 15 1 -0.000050969 -0.000031787 0.000075468 16 1 -0.000079020 -0.000060145 0.000072059 17 16 0.001041377 -0.000029756 0.000980447 18 8 0.000903551 -0.000259224 0.000172259 19 8 -0.000329012 -0.000953553 -0.001422666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422666 RMS 0.000399697 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024183030 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30475 NET REACTION COORDINATE UP TO THIS POINT = 5.48065 # 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 0.128207 -1.262701 1.568205 2 6 0 0.419068 0.162592 1.237981 3 6 0 -0.680925 -1.248174 -0.703113 4 6 0 -0.451301 -1.987512 0.597934 5 1 0 0.390574 -1.632558 2.551929 6 1 0 -0.733694 -3.027238 0.666205 7 1 0 -1.119176 -1.864110 -1.513688 8 1 0 0.878995 0.730140 2.066340 9 6 0 -1.438210 0.045191 -0.414899 10 6 0 -0.802066 0.840662 0.664629 11 6 0 -2.528067 0.394731 -1.099115 12 6 0 -1.213778 2.043763 1.072788 13 1 0 -2.952266 -0.203456 -1.893388 14 1 0 -3.073150 1.312729 -0.922824 15 1 0 -2.066004 2.556307 0.649772 16 1 0 -0.720932 2.613373 1.846815 17 16 0 1.595301 0.086746 -0.227766 18 8 0 0.620523 -0.892128 -1.221188 19 8 0 1.709527 1.446986 -0.734992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491680 0.000000 3 C 2.411180 2.639714 0.000000 4 C 1.342612 2.406273 1.513958 0.000000 5 H 1.083210 2.224823 3.448356 2.157045 0.000000 6 H 2.161034 3.439594 2.245637 1.079554 2.600974 7 H 3.378716 3.747719 1.108365 2.218159 4.343064 8 H 2.187061 1.104455 3.743921 3.363262 2.461035 9 C 2.845513 2.489032 1.526218 2.476227 3.867992 10 C 2.471030 1.509860 2.499725 2.850623 3.331832 11 C 4.113085 3.768489 2.503575 3.587202 5.094948 12 C 3.602647 2.496453 3.778174 4.130137 4.275177 13 H 4.753308 4.615772 2.768967 3.955296 5.742626 14 H 4.804867 4.264678 3.511301 4.480891 5.722413 15 H 4.499211 3.500206 4.268819 4.822473 5.215321 16 H 3.977764 2.770669 4.627664 4.774992 4.445285 17 S 2.683074 1.880875 2.681263 3.028681 3.483401 18 O 2.856644 2.683381 1.445316 2.378629 3.851952 19 O 3.892004 2.684692 3.602661 4.271024 4.693302 6 7 8 9 10 6 H 0.000000 7 H 2.500680 0.000000 8 H 4.321925 4.851744 0.000000 9 C 3.332409 2.225882 3.463400 0.000000 10 C 3.868505 3.487322 2.191568 1.484195 0.000000 11 C 4.248059 2.694291 4.662690 1.333461 2.507734 12 C 5.109877 4.687246 2.663165 2.501574 1.335497 13 H 4.409912 2.502431 5.588345 2.130756 3.500999 14 H 5.180095 3.776167 4.989385 2.130180 2.810815 15 H 5.740322 5.011699 3.743604 2.798813 2.131009 16 H 5.762855 5.612435 2.480831 3.496483 2.132287 17 S 3.990025 3.581595 2.487966 3.039562 2.666857 18 O 3.155132 2.014165 3.675106 2.401469 2.929612 19 O 5.286905 4.423945 3.008507 3.460598 2.938480 11 12 13 14 15 11 C 0.000000 12 C 3.027181 0.000000 13 H 1.081038 4.107375 0.000000 14 H 1.082087 2.823852 1.804279 0.000000 15 H 2.818602 1.080710 3.856088 2.243633 0.000000 16 H 4.106898 1.080033 5.186761 3.859469 1.801496 17 S 4.225668 3.662278 4.851688 4.876533 4.502661 18 O 3.403605 4.152884 3.700127 4.312034 4.754958 19 O 4.381441 3.488542 5.079188 4.788246 4.171666 16 17 18 19 16 H 0.000000 17 S 4.006578 0.000000 18 O 4.847750 1.701551 0.000000 19 O 3.732736 1.456221 2.625599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533370 1.1310061 0.9687103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9500866560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000854 -0.000052 0.000538 Rot= 1.000000 -0.000180 -0.000050 -0.000081 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) = -0.322591756728E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-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 -0.000279669 0.000136223 -0.000080305 2 6 0.000000453 0.000103872 -0.000046699 3 6 0.000201089 0.000218181 -0.000225388 4 6 -0.000219709 0.000207019 -0.000175609 5 1 -0.000052183 0.000021001 -0.000019711 6 1 -0.000034729 0.000033125 -0.000019722 7 1 0.000028729 0.000033967 -0.000022520 8 1 -0.000004525 0.000002402 -0.000000452 9 6 -0.000032965 0.000242225 -0.000215620 10 6 -0.000053606 0.000254215 0.000018720 11 6 -0.000132521 -0.000144182 0.000407180 12 6 -0.000323267 -0.000257456 0.000386678 13 1 -0.000019947 -0.000010732 0.000040804 14 1 -0.000002308 -0.000074611 0.000056081 15 1 -0.000031617 -0.000031078 0.000048116 16 1 -0.000054425 -0.000050491 0.000033166 17 16 0.000566765 0.000106158 0.000410892 18 8 0.000470658 -0.000192580 0.000147596 19 8 -0.000026224 -0.000597258 -0.000743206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743206 RMS 0.000221540 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039942341 at pt 73 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 = 0.30465 NET REACTION COORDINATE UP TO THIS POINT = 5.78530 # 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 0.120529 -1.257521 1.565983 2 6 0 0.419403 0.166943 1.235738 3 6 0 -0.675941 -1.241865 -0.709443 4 6 0 -0.457946 -1.981064 0.594108 5 1 0 0.375227 -1.626779 2.551867 6 1 0 -0.746889 -3.018904 0.662527 7 1 0 -1.112557 -1.855329 -1.522825 8 1 0 0.878373 0.732875 2.065752 9 6 0 -1.435021 0.050399 -0.418930 10 6 0 -0.802962 0.844330 0.664273 11 6 0 -2.535051 0.391598 -1.090873 12 6 0 -1.227622 2.037727 1.087438 13 1 0 -2.961149 -0.207492 -1.883428 14 1 0 -3.087100 1.303685 -0.905827 15 1 0 -2.084792 2.546770 0.670178 16 1 0 -0.741449 2.602593 1.869068 17 16 0 1.601670 0.085550 -0.223362 18 8 0 0.630781 -0.896224 -1.218477 19 8 0 1.712534 1.437463 -0.752959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.410845 2.639744 0.000000 4 C 1.342642 2.407357 1.514326 0.000000 5 H 1.083139 2.225216 3.448080 2.156969 0.000000 6 H 2.161276 3.440702 2.246153 1.079482 2.601300 7 H 3.379143 3.747820 1.108405 2.219398 4.343828 8 H 2.187641 1.104470 3.743955 3.364067 2.461185 9 C 2.840822 2.488051 1.526612 2.471389 3.862066 10 C 2.466514 1.509835 2.501087 2.847246 3.325285 11 C 4.102509 3.767279 2.503992 3.575339 5.080661 12 C 3.592378 2.496901 3.780060 4.121463 4.259376 13 H 4.743178 4.614925 2.769538 3.943319 5.728666 14 H 4.791504 4.263103 3.511706 4.466748 5.703593 15 H 4.487598 3.500633 4.271062 4.811829 5.197207 16 H 3.966781 2.771476 4.629565 4.766111 4.427276 17 S 2.683165 1.879721 2.680638 3.030044 3.483982 18 O 2.853789 2.682942 1.444336 2.376483 3.848963 19 O 3.895499 2.690971 3.589639 4.267540 4.701047 6 7 8 9 10 6 H 0.000000 7 H 2.502675 0.000000 8 H 4.322773 4.851853 0.000000 9 C 3.326213 2.225840 3.462832 0.000000 10 C 3.863641 3.488180 2.191678 1.484302 0.000000 11 C 4.231247 2.694207 4.661782 1.333413 2.507117 12 C 5.097173 4.688560 2.663634 2.502326 1.335515 13 H 4.391909 2.502537 5.587686 2.130805 3.500697 14 H 5.159564 3.776093 4.988094 2.130061 2.809539 15 H 5.724226 5.013280 3.744087 2.800041 2.131062 16 H 5.749522 5.613887 2.481603 3.497095 2.132324 17 S 3.992263 3.580872 2.486409 3.043185 2.673182 18 O 3.153082 2.012893 3.674429 2.408922 2.937668 19 O 5.283140 4.406394 3.022814 3.455810 2.947555 11 12 13 14 15 11 C 0.000000 12 C 3.027236 0.000000 13 H 1.081023 4.107575 0.000000 14 H 1.082083 2.823045 1.804224 0.000000 15 H 2.819362 1.080727 3.856795 2.243585 0.000000 16 H 4.106917 1.079992 5.186991 3.858664 1.801395 17 S 4.237771 3.678870 4.864259 4.892257 4.521727 18 O 3.420126 4.168810 3.717320 4.331280 4.774470 19 O 4.387483 3.520213 5.082042 4.803931 4.204232 16 17 18 19 16 H 0.000000 17 S 4.025416 0.000000 18 O 4.863915 1.701987 0.000000 19 O 3.775525 1.456170 2.613998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575218 1.1251776 0.9673267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8834679858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Exercise 3\Bad DA\bad_exo_IRC_PM6.chk" B after Tr= -0.000902 -0.000049 0.000588 Rot= 1.000000 -0.000181 -0.000046 -0.000106 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) = -0.323432768935E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.96D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-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 -0.000049795 0.000064820 -0.000013128 2 6 0.000000866 0.000053343 -0.000031212 3 6 0.000049039 0.000051179 -0.000033811 4 6 -0.000051886 0.000073284 -0.000035353 5 1 -0.000012186 0.000014226 -0.000013361 6 1 -0.000006645 0.000019044 -0.000004889 7 1 0.000009921 0.000010581 0.000000087 8 1 0.000000367 0.000004362 -0.000004249 9 6 -0.000093648 0.000109636 -0.000091658 10 6 -0.000095364 0.000226273 0.000066229 11 6 0.000051661 -0.000033141 0.000113026 12 6 -0.000102856 -0.000250212 0.000107657 13 1 0.000001621 -0.000000376 0.000011184 14 1 0.000023819 -0.000040936 0.000010409 15 1 -0.000000024 -0.000034131 0.000021472 16 1 -0.000025910 -0.000043547 -0.000007542 17 16 0.000146088 0.000099459 0.000006102 18 8 0.000066192 -0.000058050 0.000045451 19 8 0.000088742 -0.000265814 -0.000146414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265814 RMS 0.000080605 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103872198 at pt 149 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 = 0.30111 NET REACTION COORDINATE UP TO THIS POINT = 6.08642 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001282 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08642 2 -0.04179 -5.78530 3 -0.04161 -5.48065 4 -0.04131 -5.17590 5 -0.04090 -4.87131 6 -0.04035 -4.56696 7 -0.03963 -4.26293 8 -0.03870 -3.95941 9 -0.03745 -3.65609 10 -0.03574 -3.35228 11 -0.03345 -3.04816 12 -0.03053 -2.74409 13 -0.02691 -2.43981 14 -0.02261 -2.13514 15 -0.01784 -1.83022 16 -0.01298 -1.52521 17 -0.00845 -1.22016 18 -0.00469 -0.91511 19 -0.00198 -0.61006 20 -0.00046 -0.30504 21 0.00000 0.00000 22 -0.00036 0.30498 23 -0.00126 0.60994 24 -0.00246 0.91493 25 -0.00380 1.21994 26 -0.00518 1.52498 27 -0.00654 1.83002 28 -0.00784 2.13509 29 -0.00906 2.44016 30 -0.01021 2.74524 31 -0.01127 3.05033 32 -0.01224 3.35541 33 -0.01314 3.66050 34 -0.01396 3.96558 35 -0.01471 4.27066 36 -0.01540 4.57573 37 -0.01602 4.88080 38 -0.01659 5.18585 39 -0.01712 5.49091 40 -0.01759 5.79596 41 -0.01803 6.10101 42 -0.01843 6.40607 43 -0.01880 6.71113 44 -0.01913 7.01620 45 -0.01944 7.32128 46 -0.01972 7.62636 47 -0.01998 7.93144 48 -0.02022 8.23652 49 -0.02044 8.54161 50 -0.02064 8.84669 51 -0.02083 9.15177 52 -0.02100 9.45685 53 -0.02116 9.76192 54 -0.02131 10.06700 55 -0.02144 10.37207 56 -0.02157 10.67714 57 -0.02169 10.98222 58 -0.02180 11.28729 59 -0.02191 11.59237 60 -0.02200 11.89744 61 -0.02209 12.20252 62 -0.02218 12.50759 63 -0.02226 12.81267 64 -0.02233 13.11774 65 -0.02240 13.42281 66 -0.02246 13.72789 67 -0.02252 14.03296 68 -0.02258 14.33803 69 -0.02263 14.64310 70 -0.02268 14.94818 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120529 -1.257521 1.565983 2 6 0 0.419403 0.166943 1.235738 3 6 0 -0.675941 -1.241865 -0.709443 4 6 0 -0.457946 -1.981064 0.594108 5 1 0 0.375227 -1.626779 2.551867 6 1 0 -0.746889 -3.018904 0.662527 7 1 0 -1.112557 -1.855329 -1.522825 8 1 0 0.878373 0.732875 2.065752 9 6 0 -1.435021 0.050399 -0.418930 10 6 0 -0.802962 0.844330 0.664273 11 6 0 -2.535051 0.391598 -1.090873 12 6 0 -1.227622 2.037727 1.087438 13 1 0 -2.961149 -0.207492 -1.883428 14 1 0 -3.087100 1.303685 -0.905827 15 1 0 -2.084792 2.546770 0.670178 16 1 0 -0.741449 2.602593 1.869068 17 16 0 1.601670 0.085550 -0.223362 18 8 0 0.630781 -0.896224 -1.218477 19 8 0 1.712534 1.437463 -0.752959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.410845 2.639744 0.000000 4 C 1.342642 2.407357 1.514326 0.000000 5 H 1.083139 2.225216 3.448080 2.156969 0.000000 6 H 2.161276 3.440702 2.246153 1.079482 2.601300 7 H 3.379143 3.747820 1.108405 2.219398 4.343828 8 H 2.187641 1.104470 3.743955 3.364067 2.461185 9 C 2.840822 2.488051 1.526612 2.471389 3.862066 10 C 2.466514 1.509835 2.501087 2.847246 3.325285 11 C 4.102509 3.767279 2.503992 3.575339 5.080661 12 C 3.592378 2.496901 3.780060 4.121463 4.259376 13 H 4.743178 4.614925 2.769538 3.943319 5.728666 14 H 4.791504 4.263103 3.511706 4.466748 5.703593 15 H 4.487598 3.500633 4.271062 4.811829 5.197207 16 H 3.966781 2.771476 4.629565 4.766111 4.427276 17 S 2.683165 1.879721 2.680638 3.030044 3.483982 18 O 2.853789 2.682942 1.444336 2.376483 3.848963 19 O 3.895499 2.690971 3.589639 4.267540 4.701047 6 7 8 9 10 6 H 0.000000 7 H 2.502675 0.000000 8 H 4.322773 4.851853 0.000000 9 C 3.326213 2.225840 3.462832 0.000000 10 C 3.863641 3.488180 2.191678 1.484302 0.000000 11 C 4.231247 2.694207 4.661782 1.333413 2.507117 12 C 5.097173 4.688560 2.663634 2.502326 1.335515 13 H 4.391909 2.502537 5.587686 2.130805 3.500697 14 H 5.159564 3.776093 4.988094 2.130061 2.809539 15 H 5.724226 5.013280 3.744087 2.800041 2.131062 16 H 5.749522 5.613887 2.481603 3.497095 2.132324 17 S 3.992263 3.580872 2.486409 3.043185 2.673182 18 O 3.153082 2.012893 3.674429 2.408922 2.937668 19 O 5.283140 4.406394 3.022814 3.455810 2.947555 11 12 13 14 15 11 C 0.000000 12 C 3.027236 0.000000 13 H 1.081023 4.107575 0.000000 14 H 1.082083 2.823045 1.804224 0.000000 15 H 2.819362 1.080727 3.856795 2.243585 0.000000 16 H 4.106917 1.079992 5.186991 3.858664 1.801395 17 S 4.237771 3.678870 4.864259 4.892257 4.521727 18 O 3.420126 4.168810 3.717320 4.331280 4.774470 19 O 4.387483 3.520213 5.082042 4.803931 4.204232 16 17 18 19 16 H 0.000000 17 S 4.025416 0.000000 18 O 4.863915 1.701987 0.000000 19 O 3.775525 1.456170 2.613998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575218 1.1251776 0.9673267 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90294 -0.86564 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63741 -0.61284 -0.59758 -0.55685 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49409 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40931 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095520 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250483 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835790 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851044 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821064 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.045807 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.914674 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312968 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839249 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839195 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572434 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652846 Mulliken charges: 1 1 C -0.095520 2 C -0.413743 3 C 0.156444 4 C -0.250483 5 H 0.149641 6 H 0.164210 7 H 0.148956 8 H 0.178936 9 C -0.045807 10 C 0.085326 11 C -0.312968 12 C -0.357965 13 H 0.156910 14 H 0.160751 15 H 0.162671 16 H 0.160805 17 S 1.177116 18 O -0.572434 19 O -0.652846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054121 2 C -0.234808 3 C 0.305400 4 C -0.086272 9 C -0.045807 10 C 0.085326 11 C 0.004693 12 C -0.034489 17 S 1.177116 18 O -0.572434 19 O -0.652846 APT charges: 1 1 C -0.095520 2 C -0.413743 3 C 0.156444 4 C -0.250483 5 H 0.149641 6 H 0.164210 7 H 0.148956 8 H 0.178936 9 C -0.045807 10 C 0.085326 11 C -0.312968 12 C -0.357965 13 H 0.156910 14 H 0.160751 15 H 0.162671 16 H 0.160805 17 S 1.177116 18 O -0.572434 19 O -0.652846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054121 2 C -0.234808 3 C 0.305400 4 C -0.086272 9 C -0.045807 10 C 0.085326 11 C 0.004693 12 C -0.034489 17 S 1.177116 18 O -0.572434 19 O -0.652846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1036 Y= -1.5590 Z= 3.1229 Tot= 3.6607 N-N= 3.528834679858D+02 E-N=-6.338417120176D+02 KE=-3.453726661905D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.949 8.739 86.568 12.489 11.327 66.965 This type of calculation cannot be archived. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 7 minutes 52.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 17:48:33 2017.