Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1536. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------- int exo IRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2178 -1.28237 1.58581 C -0.27014 0.09787 1.45665 C 0.90316 -1.39215 -0.53575 C 0.39348 -2.05584 0.57773 C 1.41965 -0.00462 -0.39007 H 1.19514 -1.94197 -1.43257 H -0.82064 0.70002 2.18014 C 0.77655 0.80022 0.68219 C 1.11802 2.06772 0.95812 C 2.40507 0.44506 -1.17891 H 2.82509 1.43858 -1.09964 H 2.86047 -0.1462 -1.96043 H 1.88142 2.61231 0.42315 H 0.64862 2.65243 1.73546 S -1.61977 0.12354 -0.43757 O -0.79506 -0.81508 -1.21488 H 0.32921 -3.13812 0.6011 H -0.74831 -1.78289 2.39639 O -1.88277 1.51181 -0.63227 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 -0.217796 -1.282365 1.585810 2 6 0 -0.270142 0.097866 1.456651 3 6 0 0.903164 -1.392154 -0.535746 4 6 0 0.393483 -2.055836 0.577725 5 6 0 1.419645 -0.004620 -0.390066 6 1 0 1.195140 -1.941969 -1.432570 7 1 0 -0.820636 0.700016 2.180142 8 6 0 0.776549 0.800224 0.682193 9 6 0 1.118019 2.067723 0.958121 10 6 0 2.405073 0.445064 -1.178912 11 1 0 2.825087 1.438583 -1.099636 12 1 0 2.860470 -0.146203 -1.960425 13 1 0 1.881415 2.612310 0.423151 14 1 0 0.648615 2.652433 1.735455 15 16 0 -1.619771 0.123540 -0.437569 16 8 0 -0.795061 -0.815082 -1.214876 17 1 0 0.329209 -3.138117 0.601097 18 1 0 -0.748313 -1.782894 2.396393 19 8 0 -1.882768 1.511805 -0.632269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 C 2.866693 2.505244 1.487691 2.489401 0.000000 6 H 3.397364 3.828260 1.091714 2.167235 2.211456 7 H 2.155570 1.090444 3.837279 3.411238 3.481571 8 C 2.478391 1.479410 2.511161 2.883528 1.486972 9 C 3.660804 2.460866 3.774725 4.203973 2.490621 10 C 4.184153 3.771407 2.458610 3.658793 1.339986 11 H 4.886135 4.232324 3.467684 4.575719 2.135788 12 H 4.831394 4.640766 2.722710 4.021807 2.135896 13 H 4.574599 3.466951 4.232280 4.901981 2.779006 14 H 4.031835 2.729040 4.645625 4.855227 3.488876 15 S 2.834813 2.325989 2.944855 3.135872 3.042488 16 O 2.897487 2.871597 1.917863 2.483048 2.498416 17 H 2.170873 3.400409 2.161070 1.084440 3.462695 18 H 1.090423 2.156159 3.387845 2.164659 3.953056 19 O 3.936927 2.993889 4.025383 4.401530 3.641997 6 7 8 9 10 6 H 0.000000 7 H 4.908679 0.000000 8 C 3.488132 2.192007 0.000000 9 C 4.668938 2.668771 1.341377 0.000000 10 C 2.688160 4.664059 2.498388 2.975977 0.000000 11 H 3.767719 4.959206 2.789072 2.746682 1.081562 12 H 2.505340 5.604545 3.495981 4.056540 1.080623 13 H 4.965494 3.747661 2.138104 1.079602 2.745502 14 H 5.607459 2.483622 2.134574 1.080034 4.056003 15 S 3.630438 2.797026 2.730223 3.636384 4.105160 16 O 2.297426 3.717839 2.945852 4.085628 3.439494 17 H 2.513247 4.306599 3.964495 5.277353 4.507419 18 H 4.296891 2.493359 3.454878 4.514319 5.262171 19 O 4.694950 3.113966 3.050594 3.441382 4.452228 11 12 13 14 15 11 H 0.000000 12 H 1.803817 0.000000 13 H 2.141736 3.774835 0.000000 14 H 3.774679 5.136555 1.800985 0.000000 15 S 4.682353 4.739664 4.380995 4.032730 0.000000 16 O 4.265883 3.790270 4.646899 4.776224 1.471518 17 H 5.483437 4.681904 5.958894 5.909252 3.939005 18 H 5.947211 5.889307 5.488804 4.696847 3.524950 19 O 4.731563 5.197239 4.061292 3.648979 1.426308 16 17 18 19 16 O 0.000000 17 H 3.155667 0.000000 18 H 3.738998 2.494147 0.000000 19 O 2.633807 5.294885 4.616798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954070 1.1016514 0.9365328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556812746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540838282E-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=9.95D-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=9.40D-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=6.92D-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=5.60D-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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339792 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021873 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832230 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.930405 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830060 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610824 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833273 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863391 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.005672 2 C -0.345790 3 C 0.122744 4 C -0.339792 5 C -0.021873 6 H 0.143174 7 H 0.167770 8 C 0.069595 9 C -0.358026 10 C -0.319848 11 H 0.161125 12 H 0.156597 13 H 0.158951 14 H 0.161016 15 S 1.169940 16 O -0.610824 17 H 0.166727 18 H 0.136609 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.265917 4 C -0.173066 5 C -0.021873 8 C 0.069595 9 C -0.038059 10 C -0.002126 15 S 1.169940 16 O -0.610824 19 O -0.612420 APT charges: 1 1 C -0.005672 2 C -0.345790 3 C 0.122744 4 C -0.339792 5 C -0.021873 6 H 0.143174 7 H 0.167770 8 C 0.069595 9 C -0.358026 10 C -0.319848 11 H 0.161125 12 H 0.156597 13 H 0.158951 14 H 0.161016 15 S 1.169940 16 O -0.610824 17 H 0.166727 18 H 0.136609 19 O -0.612420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.265917 4 C -0.173066 5 C -0.021873 8 C 0.069595 9 C -0.038059 10 C -0.002126 15 S 1.169940 16 O -0.610824 19 O -0.612420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556812746D+02 E-N=-6.274450695731D+02 KE=-3.453931215362D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.725 -17.886 123.313 -17.776 5.517 75.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004286 -0.000011646 -0.000003064 2 6 -0.000000512 -0.000001140 0.000001819 3 6 0.000007554 0.000003224 -0.000006826 4 6 -0.000005454 0.000001170 0.000011836 5 6 -0.000002255 0.000001384 -0.000005606 6 1 0.000000190 -0.000001400 -0.000000547 7 1 0.000001010 0.000000304 0.000000718 8 6 -0.000002569 0.000003123 -0.000003512 9 6 0.000001108 -0.000001156 -0.000001515 10 6 0.000002754 -0.000000994 0.000004874 11 1 -0.000000229 -0.000000201 0.000000292 12 1 -0.000000058 -0.000000199 -0.000000333 13 1 -0.000000686 -0.000000269 -0.000000151 14 1 -0.000000230 0.000000114 0.000000195 15 16 -0.000016572 0.000009284 0.000001552 16 8 0.000008357 -0.000005710 0.000000367 17 1 0.000000517 0.000000139 0.000000612 18 1 0.000000737 0.000000033 0.000000059 19 8 0.000002052 0.000003937 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016572 RMS 0.000004292 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 -0.168804 -1.283616 1.599897 2 6 0 -0.235071 0.102963 1.458062 3 6 0 0.927194 -1.379872 -0.532048 4 6 0 0.437602 -2.052405 0.597886 5 6 0 1.466462 -0.000312 -0.374564 6 1 0 1.226869 -1.935392 -1.423555 7 1 0 -0.778403 0.701528 2.189862 8 6 0 0.823915 0.803541 0.698639 9 6 0 1.166551 2.070268 0.975711 10 6 0 2.453908 0.446382 -1.161828 11 1 0 2.878970 1.437720 -1.078244 12 1 0 2.906652 -0.144095 -1.945499 13 1 0 1.931988 2.614029 0.443158 14 1 0 0.695773 2.655179 1.751964 15 16 0 -1.568196 0.124968 -0.414243 16 8 0 -0.727941 -0.819653 -1.190908 17 1 0 0.391929 -3.135339 0.621609 18 1 0 -0.688854 -1.777248 2.421574 19 8 0 -1.832532 1.513716 -0.615982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.399098 2.740473 0.000000 4 C 1.400997 2.416195 1.403123 0.000000 5 C 2.866960 2.502878 1.489563 2.493050 0.000000 6 H 3.393225 3.820454 1.092333 2.173214 2.214119 7 H 2.158811 1.090423 3.827543 3.405467 3.479695 8 C 2.480722 1.479522 2.508495 2.883716 1.486879 9 C 3.663511 2.463228 3.772810 4.203635 2.490078 10 C 4.183137 3.769929 2.462251 3.661423 1.339541 11 H 4.885390 4.232218 3.470819 4.577189 2.135013 12 H 4.829780 4.638500 2.728230 4.025750 2.136038 13 H 4.576353 3.468664 4.232244 4.902320 2.778518 14 H 4.035433 2.732519 4.642403 4.853854 3.488226 15 S 2.828280 2.298528 2.916401 3.128672 3.037502 16 O 2.883833 2.848014 1.867462 2.465351 2.480553 17 H 2.168029 3.402849 2.167741 1.084156 3.460546 18 H 1.090540 2.160895 3.390192 2.161123 3.952376 19 O 3.937407 2.973847 3.999498 4.398205 3.637846 6 7 8 9 10 6 H 0.000000 7 H 4.902167 0.000000 8 C 3.488242 2.191250 0.000000 9 C 4.669628 2.670291 1.341180 0.000000 10 C 2.692020 4.663343 2.499155 2.977141 0.000000 11 H 3.771811 4.959725 2.789757 2.747949 1.081857 12 H 2.510546 5.603206 3.496752 4.057687 1.080639 13 H 4.967801 3.748981 2.137981 1.079437 2.747195 14 H 5.607078 2.486303 2.134122 1.079964 4.057094 15 S 3.616101 2.781646 2.724181 3.632493 4.103598 16 O 2.262803 3.707580 2.934861 4.078601 3.424596 17 H 2.513900 4.307046 3.963246 5.274824 4.501236 18 H 4.298839 2.491193 3.452166 4.509592 5.259492 19 O 4.680647 3.105414 3.047833 3.440601 4.450924 11 12 13 14 15 11 H 0.000000 12 H 1.804172 0.000000 13 H 2.143628 3.776626 0.000000 14 H 3.776060 5.137622 1.800804 0.000000 15 S 4.684176 4.737236 4.379709 4.027403 0.000000 16 O 4.256552 3.773069 4.640644 4.770946 1.483761 17 H 5.476106 4.675619 5.954734 5.907633 3.942675 18 H 5.942568 5.887799 5.483271 4.691693 3.526120 19 O 4.734734 5.193825 4.062521 3.647250 1.428003 16 17 18 19 16 O 0.000000 17 H 3.146702 0.000000 18 H 3.737452 2.500475 0.000000 19 O 2.644858 5.300337 4.622250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977703 1.1073694 0.9395536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8886042948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.090633 0.004511 0.031533 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907894849371E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=2.93D-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=7.91D-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=6.27D-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 0.000261597 -0.001372843 -0.000540504 2 6 -0.002867616 0.001039324 -0.003503645 3 6 -0.005348266 0.002578692 -0.003270385 4 6 -0.001050776 0.000017552 0.001278337 5 6 -0.000021354 0.000350692 -0.000218066 6 1 -0.000170534 0.000030837 -0.000100721 7 1 -0.000058347 -0.000025313 -0.000091836 8 6 -0.000023255 0.000193712 0.000050452 9 6 0.000117356 0.000008735 0.000180185 10 6 0.000153664 -0.000216685 0.000121905 11 1 0.000085839 -0.000064995 0.000067775 12 1 -0.000028330 -0.000002074 -0.000020122 13 1 0.000037730 -0.000007390 0.000047736 14 1 -0.000011482 0.000006489 0.000000171 15 16 0.001611564 -0.000032402 0.004308959 16 8 0.006071470 -0.002670369 0.001574918 17 1 0.000317683 0.000081039 0.000072514 18 1 0.000280137 0.000108059 0.000123396 19 8 0.000642919 -0.000023061 -0.000081069 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071470 RMS 0.001573949 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 = 0.000006230 at pt 44 Maximum DWI gradient std dev = 0.035636014 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 -0.167719 -1.288218 1.597536 2 6 0 -0.247529 0.106178 1.442790 3 6 0 0.903429 -1.369389 -0.545287 4 6 0 0.433523 -2.051733 0.602340 5 6 0 1.466235 0.001351 -0.375200 6 1 0 1.215529 -1.932554 -1.428811 7 1 0 -0.781781 0.700413 2.184784 8 6 0 0.824040 0.804248 0.698892 9 6 0 1.167142 2.070492 0.976417 10 6 0 2.454774 0.445590 -1.161502 11 1 0 2.883723 1.435254 -1.074615 12 1 0 2.905300 -0.144143 -1.947030 13 1 0 1.933871 2.613782 0.445568 14 1 0 0.695114 2.655581 1.751694 15 16 0 -1.565361 0.124536 -0.407404 16 8 0 -0.708428 -0.827883 -1.185424 17 1 0 0.408284 -3.134923 0.625720 18 1 0 -0.676299 -1.773544 2.431071 19 8 0 -1.830493 1.513909 -0.616277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405225 0.000000 3 C 2.397006 2.730284 0.000000 4 C 1.390993 2.413870 1.415433 0.000000 5 C 2.867836 2.500613 1.491512 2.497445 0.000000 6 H 3.389295 3.813536 1.093241 2.179750 2.216514 7 H 2.162542 1.090456 3.818022 3.399323 3.477899 8 C 2.483861 1.479509 2.505789 2.884173 1.486853 9 C 3.667230 2.465224 3.770664 4.203673 2.489512 10 C 4.182804 3.768285 2.465875 3.665134 1.338965 11 H 4.885590 4.231844 3.473870 4.579817 2.134134 12 H 4.828696 4.636148 2.733789 4.030864 2.136053 13 H 4.579227 3.470020 4.231933 4.903331 2.777974 14 H 4.040025 2.735590 4.638955 4.852654 3.487585 15 S 2.822953 2.271615 2.888901 3.122702 3.034269 16 O 2.872132 2.827084 1.816889 2.449073 2.464397 17 H 2.164838 3.406234 2.175669 1.083737 3.457935 18 H 1.090402 2.166541 3.393757 2.157163 3.951692 19 O 3.939252 2.954190 3.974013 4.395975 3.635158 6 7 8 9 10 6 H 0.000000 7 H 4.896920 0.000000 8 C 3.488620 2.190278 0.000000 9 C 4.670315 2.671248 1.340937 0.000000 10 C 2.694949 4.662387 2.499799 2.978087 0.000000 11 H 3.774977 4.959797 2.790302 2.748983 1.082119 12 H 2.514417 5.601760 3.497426 4.058613 1.080653 13 H 4.969757 3.749749 2.137829 1.079277 2.748649 14 H 5.606909 2.488266 2.133647 1.079905 4.057977 15 S 3.606694 2.768586 2.719400 3.628812 4.102831 16 O 2.231848 3.701266 2.926253 4.073315 3.410007 17 H 2.513649 4.307753 3.961727 5.272116 4.494703 18 H 4.301510 2.488423 3.449127 4.504543 5.256877 19 O 4.670822 3.099599 3.046282 3.439808 4.449954 11 12 13 14 15 11 H 0.000000 12 H 1.804457 0.000000 13 H 2.145251 3.778140 0.000000 14 H 3.777198 5.138476 1.800620 0.000000 15 S 4.685883 4.735974 4.378188 4.022144 0.000000 16 O 4.247071 3.755872 4.635401 4.767716 1.498917 17 H 5.468588 4.668929 5.950419 5.905932 3.947999 18 H 5.938011 5.886474 5.477577 4.686094 3.528467 19 O 4.737097 5.191125 4.062964 3.645462 1.429783 16 17 18 19 16 O 0.000000 17 H 3.138427 0.000000 18 H 3.738227 2.507781 0.000000 19 O 2.658374 5.307195 4.628806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995014 1.1124427 0.9420753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662945285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000200 0.000029 0.000090 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754856996554E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-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=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409716 -0.002486864 -0.000959151 2 6 -0.006396623 0.001870572 -0.007838675 3 6 -0.012114372 0.005482781 -0.006912288 4 6 -0.002049073 0.000092414 0.002279587 5 6 -0.000029267 0.000799438 -0.000348846 6 1 -0.000438364 0.000118102 -0.000188068 7 1 -0.000146806 -0.000057645 -0.000226976 8 6 0.000117178 0.000388670 0.000134605 9 6 0.000275080 0.000076236 0.000377341 10 6 0.000401194 -0.000409714 0.000203431 11 1 0.000197396 -0.000120245 0.000147620 12 1 -0.000064501 0.000000579 -0.000057542 13 1 0.000087629 -0.000009697 0.000098091 14 1 -0.000031321 0.000022388 -0.000008812 15 16 0.003599623 -0.000309361 0.009624590 16 8 0.013457561 -0.005893238 0.003348256 17 1 0.000725914 0.000101396 0.000169581 18 1 0.000599672 0.000212901 0.000353364 19 8 0.001399364 0.000121287 -0.000196109 ------------------------------------------------------------------- Cartesian Forces: Max 0.013457561 RMS 0.003466464 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 = 0.000004250 at pt 70 Maximum DWI gradient std dev = 0.011250558 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 -0.166826 -1.292897 1.595522 2 6 0 -0.259936 0.109584 1.427518 3 6 0 0.879823 -1.358821 -0.558531 4 6 0 0.429545 -2.051301 0.606787 5 6 0 1.466232 0.002904 -0.375723 6 1 0 1.205754 -1.929963 -1.433240 7 1 0 -0.785072 0.699348 2.179756 8 6 0 0.824385 0.804927 0.699199 9 6 0 1.167705 2.070711 0.977125 10 6 0 2.455608 0.444847 -1.161167 11 1 0 2.888271 1.432871 -1.071281 12 1 0 2.903912 -0.144161 -1.948517 13 1 0 1.935708 2.613562 0.447856 14 1 0 0.694391 2.656062 1.751367 15 16 0 -1.562805 0.124276 -0.400338 16 8 0 -0.688855 -0.836545 -1.180823 17 1 0 0.425308 -3.134352 0.629787 18 1 0 -0.663210 -1.769458 2.440971 19 8 0 -1.828488 1.514258 -0.616579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415573 0.000000 3 C 2.395781 2.720231 0.000000 4 C 1.381460 2.412137 1.428371 0.000000 5 C 2.869109 2.498543 1.493851 2.501960 0.000000 6 H 3.385739 3.806828 1.094326 2.186077 2.218596 7 H 2.166240 1.090619 3.808694 3.393463 3.476187 8 C 2.487320 1.479765 2.503351 2.884870 1.486830 9 C 3.671137 2.467192 3.768662 4.203928 2.489004 10 C 4.182852 3.766680 2.469714 3.668971 1.338320 11 H 4.886232 4.231583 3.477114 4.582652 2.133261 12 H 4.827965 4.633782 2.739416 4.035995 2.135939 13 H 4.582381 3.471383 4.231730 4.904563 2.777449 14 H 4.044782 2.738644 4.635656 4.851750 3.487048 15 S 2.817905 2.244714 2.861998 3.117194 3.031568 16 O 2.861618 2.807592 1.766569 2.433516 2.448930 17 H 2.161995 3.410140 2.184306 1.083304 3.454989 18 H 1.090088 2.172674 3.398027 2.153550 3.950893 19 O 3.941400 2.934587 3.948785 4.394150 3.632820 6 7 8 9 10 6 H 0.000000 7 H 4.891871 0.000000 8 C 3.488892 2.189417 0.000000 9 C 4.670835 2.672134 1.340642 0.000000 10 C 2.697385 4.661389 2.500302 2.978997 0.000000 11 H 3.777636 4.959914 2.790795 2.750119 1.082344 12 H 2.517607 5.600246 3.497943 4.059490 1.080660 13 H 4.971416 3.750512 2.137609 1.079186 2.750014 14 H 5.606679 2.490193 2.133227 1.079868 4.058844 15 S 3.598848 2.755441 2.714948 3.625148 4.102350 16 O 2.202003 3.696175 2.918699 4.068869 3.395585 17 H 2.513112 4.308675 3.960051 5.269201 4.487795 18 H 4.304451 2.485576 3.445891 4.499111 5.254100 19 O 4.662212 3.093911 3.045022 3.438998 4.449011 11 12 13 14 15 11 H 0.000000 12 H 1.804666 0.000000 13 H 2.146901 3.779558 0.000000 14 H 3.778445 5.139298 1.800505 0.000000 15 S 4.687714 4.735028 4.376708 4.016804 0.000000 16 O 4.237697 3.738546 4.630784 4.765440 1.515297 17 H 5.460709 4.661800 5.945833 5.904172 3.953784 18 H 5.933282 5.885028 5.471540 4.680157 3.531081 19 O 4.739324 5.188451 4.063331 3.643598 1.431572 16 17 18 19 16 O 0.000000 17 H 3.130428 0.000000 18 H 3.740103 2.515590 0.000000 19 O 2.672716 5.314377 4.635653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010005 1.1172122 0.9443883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4237944382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000227 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484113015193E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=7.83D-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=2.78D-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=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-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=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444860 -0.003515533 -0.001211933 2 6 -0.009974558 0.002686935 -0.012252894 3 6 -0.018842038 0.008390088 -0.010464660 4 6 -0.002944272 0.000105825 0.003177694 5 6 0.000053834 0.001202081 -0.000429991 6 1 -0.000614452 0.000181035 -0.000244874 7 1 -0.000238513 -0.000080028 -0.000359951 8 6 0.000354616 0.000572748 0.000214222 9 6 0.000426833 0.000140653 0.000594725 10 6 0.000663986 -0.000590211 0.000300968 11 1 0.000304152 -0.000178603 0.000218449 12 1 -0.000102624 0.000003434 -0.000094045 13 1 0.000137159 -0.000014331 0.000150408 14 1 -0.000055054 0.000041350 -0.000020493 15 16 0.005230468 -0.000403926 0.015451353 16 8 0.020850650 -0.009399874 0.004433431 17 1 0.001178833 0.000126440 0.000264770 18 1 0.000947703 0.000336820 0.000618306 19 8 0.002178417 0.000395096 -0.000345482 ------------------------------------------------------------------- Cartesian Forces: Max 0.020850650 RMS 0.005373687 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 = 0.000004329 at pt 26 Maximum DWI gradient std dev = 0.006971932 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # 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 -0.166205 -1.297300 1.593903 2 6 0 -0.272480 0.112948 1.412091 3 6 0 0.856287 -1.348315 -0.571586 4 6 0 0.425839 -2.051015 0.610873 5 6 0 1.466329 0.004391 -0.376203 6 1 0 1.197151 -1.927446 -1.436952 7 1 0 -0.788761 0.698377 2.174307 8 6 0 0.824881 0.805613 0.699456 9 6 0 1.168247 2.070908 0.977892 10 6 0 2.456463 0.444105 -1.160790 11 1 0 2.892889 1.430389 -1.068036 12 1 0 2.902400 -0.144169 -1.950020 13 1 0 1.937694 2.613268 0.450231 14 1 0 0.693538 2.656658 1.750963 15 16 0 -1.560411 0.124090 -0.392934 16 8 0 -0.669318 -0.845457 -1.177006 17 1 0 0.443214 -3.133501 0.633807 18 1 0 -0.649398 -1.764855 2.451341 19 8 0 -1.826414 1.514702 -0.616931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425885 0.000000 3 C 2.395294 2.710051 0.000000 4 C 1.372935 2.410879 1.441278 0.000000 5 C 2.870694 2.496645 1.496710 2.506319 0.000000 6 H 3.382588 3.800009 1.095646 2.191753 2.220279 7 H 2.169602 1.090984 3.799350 3.388028 3.474500 8 C 2.490889 1.480484 2.501188 2.885725 1.486760 9 C 3.674922 2.469378 3.766867 4.204298 2.488557 10 C 4.183205 3.765170 2.473963 3.672580 1.337643 11 H 4.887152 4.231576 3.480719 4.585329 2.132411 12 H 4.827570 4.631388 2.745292 4.040742 2.135713 13 H 4.585511 3.472987 4.231748 4.905818 2.776944 14 H 4.049396 2.741986 4.632551 4.851150 3.486626 15 S 2.812771 2.217432 2.835545 3.111896 3.029152 16 O 2.852231 2.789165 1.716645 2.418523 2.434032 17 H 2.159816 3.414289 2.193283 1.082868 3.451557 18 H 1.089626 2.179048 3.402746 2.150662 3.949878 19 O 3.943530 2.914885 3.923748 4.392548 3.630584 6 7 8 9 10 6 H 0.000000 7 H 4.886715 0.000000 8 C 3.488903 2.188726 0.000000 9 C 4.671096 2.673038 1.340297 0.000000 10 C 2.699331 4.660365 2.500653 2.979924 0.000000 11 H 3.779773 4.960159 2.791242 2.751449 1.082510 12 H 2.520157 5.598627 3.498271 4.060359 1.080653 13 H 4.972720 3.751374 2.137307 1.079180 2.751323 14 H 5.606286 2.492247 2.132905 1.079857 4.059754 15 S 3.592064 2.741527 2.710610 3.621441 4.102107 16 O 2.173012 3.691746 2.912005 4.065146 3.381381 17 H 2.512177 4.309778 3.958105 5.265922 4.480291 18 H 4.307552 2.482676 3.442369 4.493102 5.251035 19 O 4.654327 3.087736 3.043853 3.438141 4.448032 11 12 13 14 15 11 H 0.000000 12 H 1.804776 0.000000 13 H 2.148659 3.780915 0.000000 14 H 3.779899 5.140134 1.800475 0.000000 15 S 4.689782 4.734254 4.375348 4.011294 0.000000 16 O 4.228554 3.721092 4.626790 4.763947 1.532591 17 H 5.452179 4.654016 5.940751 5.902257 3.959875 18 H 5.928186 5.883356 5.464929 4.673733 3.533830 19 O 4.741563 5.185620 4.063765 3.641585 1.433434 16 17 18 19 16 O 0.000000 17 H 3.122806 0.000000 18 H 3.743073 2.523969 0.000000 19 O 2.687546 5.321780 4.642752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023983 1.1217600 0.9465608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703579504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000252 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107035733595E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=6.83D-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=7.84D-05 Max=9.05D-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=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-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=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 0.000298320 -0.004068742 -0.001207297 2 6 -0.013065693 0.003282437 -0.016024165 3 6 -0.024135889 0.010634464 -0.013144583 4 6 -0.003467671 0.000082923 0.003602522 5 6 0.000101210 0.001497146 -0.000510933 6 1 -0.000707352 0.000233022 -0.000264948 7 1 -0.000357974 -0.000087819 -0.000516194 8 6 0.000570582 0.000740297 0.000189513 9 6 0.000542195 0.000170685 0.000850238 10 6 0.000912777 -0.000775352 0.000425203 11 1 0.000409616 -0.000239728 0.000282638 12 1 -0.000144242 0.000003277 -0.000127800 13 1 0.000193923 -0.000029248 0.000212626 14 1 -0.000083838 0.000062220 -0.000035621 15 16 0.006459515 -0.000456280 0.020969357 16 8 0.026646836 -0.012300050 0.004644565 17 1 0.001598103 0.000173375 0.000336338 18 1 0.001272474 0.000471355 0.000859006 19 8 0.002957111 0.000606019 -0.000540464 ------------------------------------------------------------------- Cartesian Forces: Max 0.026646836 RMS 0.006928935 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 = 0.000008481 at pt 27 Maximum DWI gradient std dev = 0.005790211 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # 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 -0.165892 -1.301196 1.592656 2 6 0 -0.285366 0.116154 1.396298 3 6 0 0.832910 -1.337995 -0.584300 4 6 0 0.422493 -2.050781 0.614401 5 6 0 1.466418 0.005835 -0.376696 6 1 0 1.189445 -1.924872 -1.440072 7 1 0 -0.793319 0.697573 2.167949 8 6 0 0.825441 0.806334 0.699580 9 6 0 1.168777 2.071065 0.978780 10 6 0 2.457378 0.443310 -1.160344 11 1 0 2.897847 1.427632 -1.064677 12 1 0 2.900674 -0.144199 -1.951601 13 1 0 1.940026 2.612791 0.452942 14 1 0 0.692486 2.657385 1.750461 15 16 0 -1.558068 0.123909 -0.385036 16 8 0 -0.649976 -0.854458 -1.173991 17 1 0 0.462196 -3.132210 0.637767 18 1 0 -0.634689 -1.759554 2.462224 19 8 0 -1.824162 1.515151 -0.617371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435866 0.000000 3 C 2.395433 2.699604 0.000000 4 C 1.365671 2.409987 1.453750 0.000000 5 C 2.872475 2.494879 1.500104 2.510323 0.000000 6 H 3.379845 3.792869 1.097218 2.196572 2.221511 7 H 2.172488 1.091563 3.789860 3.383070 3.472770 8 C 2.494395 1.481774 2.499310 2.886646 1.486614 9 C 3.678359 2.471948 3.765331 4.204679 2.488189 10 C 4.183760 3.763786 2.478663 3.675726 1.336970 11 H 4.888191 4.231928 3.484741 4.587596 2.131622 12 H 4.827445 4.628937 2.751419 4.044848 2.135398 13 H 4.588369 3.474980 4.232055 4.906922 2.776477 14 H 4.053650 2.745811 4.629675 4.850810 3.486328 15 S 2.807195 2.189289 2.809563 3.106570 3.026801 16 O 2.843985 2.771537 1.667482 2.404106 2.419691 17 H 2.158453 3.418493 2.202291 1.082410 3.447452 18 H 1.089042 2.185522 3.407766 2.148697 3.948508 19 O 3.945363 2.894814 3.898919 4.390968 3.628205 6 7 8 9 10 6 H 0.000000 7 H 4.881228 0.000000 8 C 3.488566 2.188223 0.000000 9 C 4.671058 2.674028 1.339917 0.000000 10 C 2.700775 4.659314 2.500864 2.980928 0.000000 11 H 3.781381 4.960601 2.791681 2.753072 1.082615 12 H 2.522055 5.596861 3.498409 4.061280 1.080632 13 H 4.973657 3.752397 2.136918 1.079258 2.752634 14 H 5.605671 2.494550 2.132702 1.079868 4.060758 15 S 3.586005 2.726108 2.706144 3.617610 4.102064 16 O 2.144774 3.687535 2.906089 4.062139 3.367497 17 H 2.510772 4.311034 3.955742 5.262093 4.471945 18 H 4.310767 2.479765 3.438411 4.486283 5.247521 19 O 4.646765 3.080435 3.042561 3.437211 4.446936 11 12 13 14 15 11 H 0.000000 12 H 1.804797 0.000000 13 H 2.150626 3.782283 0.000000 14 H 3.781654 5.141033 1.800527 0.000000 15 S 4.692205 4.733539 4.374175 4.005477 0.000000 16 O 4.219826 3.703547 4.623510 4.763157 1.550575 17 H 5.442690 4.645343 5.934912 5.900045 3.966095 18 H 5.922499 5.881327 5.457451 4.666621 3.536516 19 O 4.743955 5.182440 4.064418 3.639347 1.435389 16 17 18 19 16 O 0.000000 17 H 3.115694 0.000000 18 H 3.747198 2.532979 0.000000 19 O 2.702515 5.329238 4.649994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038157 1.1261528 0.9486498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131173050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000276 0.000051 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345467309035E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=8.81D-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=9.62D-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=7.66D-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=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-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=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006125 -0.003954272 -0.001027032 2 6 -0.015322750 0.003499729 -0.018726001 3 6 -0.026961917 0.011746005 -0.014406624 4 6 -0.003514325 0.000123131 0.003437975 5 6 0.000040424 0.001659350 -0.000608931 6 1 -0.000720537 0.000270348 -0.000254072 7 1 -0.000509197 -0.000076629 -0.000694213 8 6 0.000659675 0.000878913 0.000023583 9 6 0.000611893 0.000146784 0.001142570 10 6 0.001134053 -0.000972757 0.000569988 11 1 0.000510612 -0.000302850 0.000341583 12 1 -0.000186545 -0.000001245 -0.000156902 13 1 0.000259718 -0.000057590 0.000289506 14 1 -0.000117109 0.000081904 -0.000052891 15 16 0.007298452 -0.000605807 0.025560831 16 8 0.029640358 -0.013917088 0.003933748 17 1 0.001923314 0.000243056 0.000376254 18 1 0.001531419 0.000605945 0.001032517 19 8 0.003716340 0.000633076 -0.000781888 ------------------------------------------------------------------- Cartesian Forces: Max 0.029640358 RMS 0.007879514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919109 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # 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 -0.165891 -1.304437 1.591690 2 6 0 -0.298853 0.119157 1.379837 3 6 0 0.809979 -1.327998 -0.596534 4 6 0 0.419550 -2.050482 0.617305 5 6 0 1.466405 0.007257 -0.377249 6 1 0 1.182530 -1.922200 -1.442703 7 1 0 -0.799202 0.697017 2.160194 8 6 0 0.825963 0.807112 0.699495 9 6 0 1.169307 2.071157 0.979867 10 6 0 2.458398 0.442398 -1.159798 11 1 0 2.903415 1.424423 -1.061000 12 1 0 2.898658 -0.144294 -1.953318 13 1 0 1.942919 2.612009 0.456296 14 1 0 0.691149 2.658250 1.749835 15 16 0 -1.555688 0.123670 -0.376426 16 8 0 -0.631111 -0.863369 -1.171910 17 1 0 0.482508 -3.130295 0.641714 18 1 0 -0.618844 -1.753315 2.473665 19 8 0 -1.821594 1.515514 -0.617946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445399 0.000000 3 C 2.396081 2.688830 0.000000 4 C 1.359688 2.409334 1.465545 0.000000 5 C 2.874309 2.493192 1.503958 2.513829 0.000000 6 H 3.377486 3.785282 1.099032 2.200506 2.222292 7 H 2.174879 1.092351 3.780172 3.378553 3.470931 8 C 2.497683 1.483697 2.497727 2.887520 1.486375 9 C 3.681265 2.475030 3.764095 4.204937 2.487913 10 C 4.184377 3.762534 2.483718 3.678240 1.336331 11 H 4.889180 4.232721 3.489130 4.589255 2.130932 12 H 4.827471 4.626381 2.757644 4.048164 2.135020 13 H 4.590724 3.477468 4.232690 4.907688 2.776075 14 H 4.057389 2.750272 4.627066 4.850624 3.486154 15 S 2.800805 2.159656 2.784272 3.100969 3.024335 16 O 2.836980 2.754480 1.619778 2.390485 2.406045 17 H 2.157924 3.422614 2.211056 1.081922 3.442467 18 H 1.088365 2.192033 3.412998 2.147707 3.946593 19 O 3.946640 2.873968 3.874429 4.389180 3.625426 6 7 8 9 10 6 H 0.000000 7 H 4.875288 0.000000 8 C 3.487878 2.187904 0.000000 9 C 4.670751 2.675156 1.339516 0.000000 10 C 2.701702 4.658233 2.500966 2.982076 0.000000 11 H 3.782463 4.961309 2.792172 2.755093 1.082670 12 H 2.523246 5.594905 3.498379 4.062321 1.080607 13 H 4.974277 3.753624 2.136444 1.079409 2.754031 14 H 5.604844 2.497193 2.132628 1.079891 4.061912 15 S 3.580554 2.708402 2.701289 3.613562 4.102212 16 O 2.117486 3.683202 2.900987 4.059937 3.354138 17 H 2.508849 4.312410 3.952780 5.257485 4.462480 18 H 4.314095 2.476878 3.433793 4.478337 5.243341 19 O 4.639274 3.071365 3.040895 3.436165 4.445618 11 12 13 14 15 11 H 0.000000 12 H 1.804752 0.000000 13 H 2.152928 3.783766 0.000000 14 H 3.783814 5.142052 1.800642 0.000000 15 S 4.695125 4.732821 4.373272 3.999169 0.000000 16 O 4.211790 3.686047 4.621140 4.763062 1.569039 17 H 5.431895 4.635534 5.928005 5.897348 3.972297 18 H 5.915927 5.878772 5.448712 4.658532 3.538894 19 O 4.746611 5.178703 4.065447 3.636772 1.437451 16 17 18 19 16 O 0.000000 17 H 3.109394 0.000000 18 H 3.752649 2.542655 0.000000 19 O 2.717206 5.336588 4.657243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053762 1.1304405 0.9506993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1571591487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000303 0.000063 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831658301053E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-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=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-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=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-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 -0.000337644 -0.003235393 -0.000825357 2 6 -0.016592807 0.003349947 -0.020211261 3 6 -0.026754903 0.011540605 -0.014099379 4 6 -0.003131663 0.000290533 0.002838321 5 6 -0.000129804 0.001690698 -0.000715598 6 1 -0.000656018 0.000283275 -0.000219830 7 1 -0.000676945 -0.000046957 -0.000875839 8 6 0.000550446 0.000976584 -0.000268678 9 6 0.000637624 0.000057514 0.001460090 10 6 0.001321998 -0.001181092 0.000721606 11 1 0.000599111 -0.000364008 0.000393205 12 1 -0.000223146 -0.000010825 -0.000178065 13 1 0.000331735 -0.000098344 0.000381483 14 1 -0.000153081 0.000096039 -0.000069580 15 16 0.007708323 -0.000897191 0.028892692 16 8 0.029245705 -0.013940108 0.002332150 17 1 0.002117740 0.000329523 0.000389169 18 1 0.001697354 0.000731149 0.001112997 19 8 0.004445974 0.000428050 -0.001058127 ------------------------------------------------------------------- Cartesian Forces: Max 0.029245705 RMS 0.008128731 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # 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 -0.166189 -1.306893 1.590860 2 6 0 -0.313273 0.121960 1.362288 3 6 0 0.788056 -1.318527 -0.608119 4 6 0 0.417052 -2.049977 0.619606 5 6 0 1.466218 0.008682 -0.377905 6 1 0 1.176506 -1.919489 -1.444909 7 1 0 -0.806914 0.696815 2.150498 8 6 0 0.826309 0.807976 0.699110 9 6 0 1.169850 2.071138 0.981255 10 6 0 2.459587 0.441289 -1.159111 11 1 0 2.909894 1.420556 -1.056786 12 1 0 2.896287 -0.144516 -1.955223 13 1 0 1.946648 2.610757 0.460705 14 1 0 0.689400 2.659244 1.749058 15 16 0 -1.553207 0.123309 -0.366789 16 8 0 -0.613197 -0.871961 -1.171064 17 1 0 0.504487 -3.127531 0.645797 18 1 0 -0.601550 -1.745788 2.485710 19 8 0 -1.818514 1.515679 -0.618718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454476 0.000000 3 C 2.397130 2.677766 0.000000 4 C 1.354872 2.408789 1.476473 0.000000 5 C 2.876026 2.491523 1.508106 2.516715 0.000000 6 H 3.375500 3.777209 1.101030 2.203638 2.222673 7 H 2.176826 1.093351 3.770345 3.374403 3.468930 8 C 2.500588 1.486293 2.496463 2.888202 1.486040 9 C 3.683438 2.478736 3.763204 4.204888 2.487744 10 C 4.184875 3.761405 2.488886 3.679971 1.335745 11 H 4.889918 4.234037 3.493718 4.590114 2.130368 12 H 4.827482 4.623652 2.763625 4.050572 2.134596 13 H 4.592310 3.480546 4.233674 4.907888 2.775765 14 H 4.060456 2.755495 4.624790 4.850423 3.486100 15 S 2.793150 2.127709 2.760189 3.094845 3.021620 16 O 2.831467 2.737829 1.574751 2.378158 2.393450 17 H 2.158164 3.426555 2.219282 1.081412 3.436382 18 H 1.087623 2.198560 3.418383 2.147656 3.943871 19 O 3.947066 2.851770 3.850590 4.386925 3.621946 6 7 8 9 10 6 H 0.000000 7 H 4.868876 0.000000 8 C 3.486907 2.187762 0.000000 9 C 4.670270 2.676469 1.339106 0.000000 10 C 2.702082 4.657127 2.501008 2.983454 0.000000 11 H 3.783011 4.962371 2.792803 2.757648 1.082687 12 H 2.523608 5.592717 3.498219 4.063571 1.080587 13 H 4.974698 3.755087 2.135888 1.079618 2.755632 14 H 5.603882 2.500247 2.132681 1.079918 4.063291 15 S 3.575849 2.687488 2.695738 3.609196 4.102608 16 O 2.091732 3.678500 2.896881 4.058764 3.341671 17 H 2.506397 4.313875 3.949003 5.251799 4.451582 18 H 4.317572 2.474036 3.428182 4.468799 5.238185 19 O 4.631751 3.059809 3.038521 3.434934 4.443927 11 12 13 14 15 11 H 0.000000 12 H 1.804667 0.000000 13 H 2.155737 3.785506 0.000000 14 H 3.786516 5.143260 1.800799 0.000000 15 S 4.698746 4.732108 4.372771 3.992124 0.000000 16 O 4.204862 3.668863 4.620044 4.763747 1.587779 17 H 5.419397 4.624326 5.919631 5.893907 3.978366 18 H 5.908067 5.875442 5.438147 4.649034 3.540611 19 O 4.749610 5.174151 4.067038 3.633695 1.439636 16 17 18 19 16 O 0.000000 17 H 3.104480 0.000000 18 H 3.759748 2.553001 0.000000 19 O 2.731063 5.343663 4.664295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072145 1.1346471 0.9527394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4048346014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130812744991E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=8.50D-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=1.04D-03 Max=8.22D-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=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-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=4.55D-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 -0.000639325 -0.002093732 -0.000735853 2 6 -0.016822011 0.002945446 -0.020458785 3 6 -0.023466860 0.010071387 -0.012384114 4 6 -0.002419180 0.000591091 0.002057156 5 6 -0.000357412 0.001609826 -0.000810048 6 1 -0.000518723 0.000262004 -0.000170324 7 1 -0.000833968 -0.000002648 -0.001031300 8 6 0.000212602 0.001029272 -0.000653526 9 6 0.000623771 -0.000104096 0.001788424 10 6 0.001476490 -0.001387424 0.000866089 11 1 0.000663464 -0.000416249 0.000430941 12 1 -0.000245338 -0.000025899 -0.000186270 13 1 0.000403836 -0.000148557 0.000485606 14 1 -0.000189086 0.000100199 -0.000082408 15 16 0.007575656 -0.001317312 0.030785673 16 8 0.025485366 -0.012375861 -0.000023768 17 1 0.002160660 0.000421149 0.000387967 18 1 0.001751690 0.000837311 0.001087256 19 8 0.005138370 0.000004094 -0.001352717 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785673 RMS 0.007718812 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= -0.0008688786 Current lowest Hessian eigenvalue = 0.0001211568 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029113 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # 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 -0.166774 -1.308369 1.589957 2 6 0 -0.328982 0.124610 1.343184 3 6 0 0.768119 -1.309928 -0.618800 4 6 0 0.415106 -2.049082 0.621368 5 6 0 1.465794 0.010134 -0.378710 6 1 0 1.171715 -1.916918 -1.446708 7 1 0 -0.817024 0.697122 2.138268 8 6 0 0.826270 0.808969 0.698282 9 6 0 1.170419 2.070923 0.983108 10 6 0 2.461039 0.439874 -1.158220 11 1 0 2.917612 1.415786 -1.051816 12 1 0 2.893537 -0.144970 -1.957324 13 1 0 1.951601 2.608789 0.466791 14 1 0 0.687054 2.660332 1.748114 15 16 0 -1.550621 0.122735 -0.355704 16 8 0 -0.597035 -0.879878 -1.171983 17 1 0 0.528455 -3.123643 0.650312 18 1 0 -0.582527 -1.736482 2.498305 19 8 0 -1.814620 1.515500 -0.619788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463091 0.000000 3 C 2.398465 2.666629 0.000000 4 C 1.351076 2.408240 1.486264 0.000000 5 C 2.877390 2.489828 1.512268 2.518823 0.000000 6 H 3.373902 3.768743 1.103068 2.206096 2.222753 7 H 2.178408 1.094584 3.760632 3.370573 3.466755 8 C 2.502866 1.489581 2.495558 2.888498 1.485611 9 C 3.684557 2.483142 3.762726 4.204259 2.487699 10 C 4.185001 3.760403 2.493744 3.680717 1.335225 11 H 4.890135 4.235981 3.498191 4.589923 2.129955 12 H 4.827235 4.620677 2.768786 4.051902 2.134134 13 H 4.592727 3.484289 4.235030 4.907186 2.775588 14 H 4.062588 2.761554 4.622966 4.849957 3.486168 15 S 2.783647 2.092517 2.738302 3.087967 3.018604 16 O 2.827904 2.721565 1.534471 2.368031 2.382575 17 H 2.159050 3.430222 2.226578 1.080911 3.429001 18 H 1.086843 2.205052 3.423819 2.148460 3.939987 19 O 3.946215 2.827536 3.828000 4.383878 3.617370 6 7 8 9 10 6 H 0.000000 7 H 4.862133 0.000000 8 C 3.485796 2.187803 0.000000 9 C 4.669784 2.677995 1.338691 0.000000 10 C 2.701861 4.656040 2.501061 2.985181 0.000000 11 H 3.782991 4.963932 2.793704 2.760942 1.082675 12 H 2.522935 5.590282 3.497976 4.065151 1.080585 13 H 4.975111 3.756806 2.135255 1.079874 2.757604 14 H 5.602946 2.503730 2.132855 1.079945 4.065001 15 S 3.572337 2.662326 2.689129 3.604430 4.103417 16 O 2.068672 3.673293 2.894113 4.059006 3.330729 17 H 2.503489 4.315388 3.944164 5.244653 4.438956 18 H 4.321232 2.471244 3.421127 4.457014 5.231634 19 O 4.624228 3.044966 3.034930 3.433400 4.441637 11 12 13 14 15 11 H 0.000000 12 H 1.804573 0.000000 13 H 2.159305 3.787712 0.000000 14 H 3.789973 5.144760 1.800979 0.000000 15 S 4.703367 4.731532 4.372931 3.984048 0.000000 16 O 4.199674 3.652526 4.620814 4.765389 1.606509 17 H 5.404788 4.611493 5.909298 5.889371 3.984169 18 H 5.898400 5.870993 5.424964 4.637520 3.541082 19 O 4.752959 5.168453 4.069442 3.629873 1.441954 16 17 18 19 16 O 0.000000 17 H 3.101930 0.000000 18 H 3.768951 2.563898 0.000000 19 O 2.743222 5.350216 4.670755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094880 1.1387474 0.9547857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6545732070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173822717540E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-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=3.27D-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 -0.000831091 -0.000735266 -0.000826811 2 6 -0.015969683 0.002433389 -0.019440610 3 6 -0.017748287 0.007641844 -0.009699766 4 6 -0.001474594 0.000983899 0.001320074 5 6 -0.000564903 0.001436583 -0.000872180 6 1 -0.000328297 0.000204897 -0.000114179 7 1 -0.000942836 0.000050313 -0.001120622 8 6 -0.000337217 0.001042142 -0.001094753 9 6 0.000574073 -0.000338191 0.002110967 10 6 0.001602161 -0.001564683 0.000991089 11 1 0.000689270 -0.000449682 0.000444179 12 1 -0.000242407 -0.000046791 -0.000174608 13 1 0.000466547 -0.000203948 0.000595116 14 1 -0.000221148 0.000090310 -0.000087256 15 16 0.006727072 -0.001841674 0.031056303 16 8 0.019106631 -0.009537331 -0.002776126 17 1 0.002041538 0.000501625 0.000387345 18 1 0.001677944 0.000911397 0.000951296 19 8 0.005775227 -0.000578832 -0.001649457 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056303 RMS 0.006826121 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 = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887752 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44002 # 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 -0.167613 -1.308525 1.588695 2 6 0 -0.346089 0.127190 1.322353 3 6 0 0.751600 -1.302739 -0.628211 4 6 0 0.413967 -2.047549 0.622672 5 6 0 1.465098 0.011611 -0.379717 6 1 0 1.168697 -1.914801 -1.448085 7 1 0 -0.829918 0.698164 2.123156 8 6 0 0.825524 0.810149 0.696782 9 6 0 1.171021 2.070364 0.985663 10 6 0 2.462897 0.438026 -1.157037 11 1 0 2.926819 1.409902 -1.045957 12 1 0 2.890548 -0.145843 -1.959494 13 1 0 1.958270 2.605755 0.475422 14 1 0 0.683871 2.661395 1.747044 15 16 0 -1.548087 0.121803 -0.342790 16 8 0 -0.583824 -0.886543 -1.175352 17 1 0 0.554327 -3.118352 0.655735 18 1 0 -0.561924 -1.724883 2.511021 19 8 0 -1.809486 1.514765 -0.621312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471077 0.000000 3 C 2.399930 2.655997 0.000000 4 C 1.348181 2.407640 1.494473 0.000000 5 C 2.878046 2.488132 1.516029 2.519881 0.000000 6 H 3.372734 3.760270 1.104890 2.208003 2.222684 7 H 2.179701 1.096078 3.751644 3.367142 3.464509 8 C 2.504118 1.493469 2.495069 2.888132 1.485115 9 C 3.684085 2.488153 3.762756 4.202631 2.487812 10 C 4.184384 3.759574 2.497690 3.680158 1.334788 11 H 4.889452 4.238652 3.502072 4.588324 2.129723 12 H 4.826368 4.617455 2.772331 4.051855 2.133635 13 H 4.591333 3.488645 4.236789 4.905078 2.775620 14 H 4.063294 2.768280 4.621773 4.848837 3.486371 15 S 2.771674 2.053662 2.720173 3.080237 3.015424 16 O 2.826882 2.706050 1.501979 2.361444 2.374405 17 H 2.160345 3.433464 2.232462 1.080469 3.420283 18 H 1.086057 2.211264 3.429042 2.149962 3.934538 19 O 3.943456 2.800845 3.807563 4.379648 3.611196 6 7 8 9 10 6 H 0.000000 7 H 4.855493 0.000000 8 C 3.484763 2.188052 0.000000 9 C 4.669548 2.679660 1.338269 0.000000 10 C 2.701010 4.655101 2.501222 2.987413 0.000000 11 H 3.782373 4.966177 2.795046 2.765234 1.082638 12 H 2.521016 5.587687 3.497721 4.067223 1.080614 13 H 4.975814 3.758713 2.134553 1.080162 2.760184 14 H 5.602274 2.507447 2.133127 1.079969 4.067185 15 S 3.570763 2.632270 2.681149 3.599336 4.104995 16 O 2.050129 3.667699 2.893081 4.061129 3.322248 17 H 2.500409 4.316858 3.938065 5.235642 4.424546 18 H 4.325002 2.468485 3.412163 4.442264 5.223252 19 O 4.616822 3.026301 3.029379 3.431397 4.438426 11 12 13 14 15 11 H 0.000000 12 H 1.804497 0.000000 13 H 2.163965 3.790679 0.000000 14 H 3.794457 5.146692 1.801170 0.000000 15 S 4.709397 4.731474 4.374245 3.974741 0.000000 16 O 4.197025 3.637964 4.624224 4.768157 1.624723 17 H 5.387908 4.597082 5.896522 5.883300 3.989461 18 H 5.886450 5.865018 5.408277 4.623321 3.539350 19 O 4.756459 5.161267 4.072968 3.625011 1.444385 16 17 18 19 16 O 0.000000 17 H 3.103102 0.000000 18 H 3.780561 2.574852 0.000000 19 O 2.752360 5.355766 4.675814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123608 1.1426174 0.9568356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8993076223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210058619491E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-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=2.97D-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=3.67D-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 -0.000870425 0.000610264 -0.001076222 2 6 -0.014014420 0.001968240 -0.017106419 3 6 -0.011224856 0.004899263 -0.006803671 4 6 -0.000419017 0.001402619 0.000765935 5 6 -0.000682452 0.001186729 -0.000899483 6 1 -0.000134959 0.000127135 -0.000064253 7 1 -0.000956845 0.000103904 -0.001095891 8 6 -0.001002433 0.001027765 -0.001545283 9 6 0.000495728 -0.000623713 0.002401123 10 6 0.001703194 -0.001675598 0.001087312 11 1 0.000662848 -0.000452624 0.000422452 12 1 -0.000203261 -0.000073260 -0.000136054 13 1 0.000504976 -0.000257037 0.000696194 14 1 -0.000242366 0.000063476 -0.000078653 15 16 0.005003187 -0.002458284 0.029456756 16 8 0.011836326 -0.006115324 -0.005201721 17 1 0.001770422 0.000550356 0.000394017 18 1 0.001467302 0.000932372 0.000719805 19 8 0.006307051 -0.001216283 -0.001935943 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456756 RMS 0.005733918 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006679630 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74433 # 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 -0.168608 -1.306952 1.586761 2 6 0 -0.363920 0.129856 1.300619 3 6 0 0.739636 -1.297418 -0.636142 4 6 0 0.414022 -2.045089 0.623607 5 6 0 1.464136 0.013057 -0.380998 6 1 0 1.167712 -1.913446 -1.449142 7 1 0 -0.845038 0.700201 2.105877 8 6 0 0.823707 0.811578 0.694323 9 6 0 1.171645 2.069267 0.989203 10 6 0 2.465331 0.435635 -1.155456 11 1 0 2.937395 1.402918 -1.039333 12 1 0 2.887840 -0.147418 -1.961313 13 1 0 1.967013 2.601321 0.487501 14 1 0 0.679689 2.662149 1.746075 15 16 0 -1.546072 0.120292 -0.328106 16 8 0 -0.574624 -0.891289 -1.181555 17 1 0 0.581079 -3.111515 0.662548 18 1 0 -0.540933 -1.710893 2.522763 19 8 0 -1.802640 1.513218 -0.623506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477985 0.000000 3 C 2.401311 2.646883 0.000000 4 C 1.346094 2.407057 1.500668 0.000000 5 C 2.877559 2.486617 1.518994 2.519510 0.000000 6 H 3.371986 3.752621 1.106213 2.209449 2.222658 7 H 2.180758 1.097820 3.744375 3.364369 3.462513 8 C 2.503858 1.497598 2.495009 2.886761 1.484621 9 C 3.681333 2.493242 3.763369 4.199474 2.488173 10 C 4.182582 3.759051 2.500237 3.677897 1.334448 11 H 4.887435 4.242021 3.504928 4.584925 2.129698 12 H 4.824440 4.614220 2.773690 4.050030 2.133092 13 H 4.587357 3.493215 4.239009 4.900963 2.776020 14 H 4.061865 2.774898 4.621333 4.846504 3.486758 15 S 2.757018 2.012540 2.707258 3.071905 3.012581 16 O 2.828638 2.692270 1.479762 2.359510 2.369657 17 H 2.161631 3.436080 2.236668 1.080134 3.410531 18 H 1.085309 2.216603 3.433585 2.151841 3.927357 19 O 3.938108 2.772339 3.789855 4.373835 3.602932 6 7 8 9 10 6 H 0.000000 7 H 4.849791 0.000000 8 C 3.484040 2.188516 0.000000 9 C 4.669855 2.681103 1.337833 0.000000 10 C 2.699675 4.654549 2.501588 2.990307 0.000000 11 H 3.781268 4.969201 2.796948 2.770713 1.082573 12 H 2.517938 5.585237 3.497530 4.069959 1.080681 13 H 4.977207 3.760456 2.133800 1.080461 2.763661 14 H 5.602111 2.510675 2.133433 1.079993 4.069983 15 S 3.571755 2.598464 2.671908 3.594412 4.107956 16 O 2.037681 3.662399 2.893787 4.065284 3.317037 17 H 2.497747 4.318124 3.930717 5.224555 4.408834 18 H 4.328571 2.465695 3.401221 4.424291 5.212917 19 O 4.609414 3.004585 3.021038 3.428760 4.433930 11 12 13 14 15 11 H 0.000000 12 H 1.804452 0.000000 13 H 2.170031 3.794757 0.000000 14 H 3.800184 5.149206 1.801364 0.000000 15 S 4.717250 4.732716 4.377498 3.964502 0.000000 16 O 4.197367 3.626296 4.630766 4.771921 1.641761 17 H 5.369239 4.581665 5.881152 5.875283 3.993838 18 H 5.872233 5.857293 5.387697 4.606155 3.534261 19 O 4.759518 5.152479 4.077817 3.618966 1.446835 16 17 18 19 16 O 0.000000 17 H 3.108982 0.000000 18 H 3.794056 2.584774 0.000000 19 O 2.757008 5.359497 4.678227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159172 1.1460109 0.9588829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1291312964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000473 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239242464618E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-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=3.01D-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=3.46D-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 -0.000739430 0.001671031 -0.001343797 2 6 -0.011112096 0.001671232 -0.013567369 3 6 -0.006043349 0.002696401 -0.004552204 4 6 0.000542951 0.001777571 0.000410813 5 6 -0.000694853 0.000896675 -0.000921634 6 1 -0.000010672 0.000059193 -0.000040111 7 1 -0.000839082 0.000148101 -0.000926787 8 6 -0.001567573 0.001000735 -0.001921523 9 6 0.000412437 -0.000895932 0.002612856 10 6 0.001774153 -0.001694930 0.001152195 11 1 0.000583318 -0.000418511 0.000367137 12 1 -0.000124239 -0.000103231 -0.000070210 13 1 0.000499626 -0.000294066 0.000764495 14 1 -0.000242098 0.000020595 -0.000050419 15 16 0.002451781 -0.003139652 0.025873739 16 8 0.005923190 -0.003041283 -0.006416211 17 1 0.001403729 0.000550653 0.000393020 18 1 0.001145158 0.000873346 0.000447900 19 8 0.006637051 -0.001777928 -0.002211891 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873739 RMS 0.004662174 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006759572 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04843 # 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 -0.169528 -1.303433 1.584007 2 6 0 -0.381009 0.132895 1.279917 3 6 0 0.731657 -1.293732 -0.643049 4 6 0 0.415569 -2.041388 0.624216 5 6 0 1.462921 0.014412 -0.382701 6 1 0 1.167972 -1.912815 -1.450362 7 1 0 -0.860410 0.703447 2.088616 8 6 0 0.820653 0.813325 0.690662 9 6 0 1.172317 2.067470 0.994009 10 6 0 2.468543 0.432618 -1.153349 11 1 0 2.948884 1.395094 -1.032220 12 1 0 2.886389 -0.150067 -1.962025 13 1 0 1.977773 2.595423 0.503608 14 1 0 0.674627 2.662103 1.745777 15 16 0 -1.545384 0.117894 -0.312316 16 8 0 -0.569290 -0.893786 -1.190119 17 1 0 0.607297 -3.103129 0.670817 18 1 0 -0.521427 -1.695236 2.532231 19 8 0 -1.793645 1.510606 -0.626698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483319 0.000000 3 C 2.402500 2.640282 0.000000 4 C 1.344662 2.406655 1.504946 0.000000 5 C 2.875682 2.485642 1.521108 2.517368 0.000000 6 H 3.371595 3.746825 1.106973 2.210547 2.222858 7 H 2.181631 1.099704 3.739705 3.362545 3.461220 8 C 2.501837 1.501398 2.495275 2.884076 1.484210 9 C 3.675817 2.497428 3.764548 4.194297 2.488941 10 C 4.179283 3.759064 2.501492 3.673574 1.334192 11 H 4.883768 4.245858 3.506755 4.579396 2.129845 12 H 4.821123 4.611523 2.773182 4.046071 2.132505 13 H 4.580310 3.497220 4.241834 4.894389 2.777091 14 H 4.057616 2.779980 4.621512 4.842297 3.487420 15 S 2.740291 1.972612 2.699443 3.063483 3.010908 16 O 2.832560 2.681529 1.466870 2.361937 2.367832 17 H 2.162471 3.437965 2.239559 1.079919 3.400155 18 H 1.084652 2.220377 3.437125 2.153672 3.918847 19 O 3.929858 2.743867 3.773822 4.366013 3.592124 6 7 8 9 10 6 H 0.000000 7 H 4.845980 0.000000 8 C 3.483742 2.189136 0.000000 9 C 4.670936 2.681548 1.337373 0.000000 10 C 2.698288 4.654633 2.502171 2.994009 0.000000 11 H 3.780046 4.972797 2.799312 2.777388 1.082478 12 H 2.514366 5.583429 3.497448 4.073531 1.080775 13 H 4.979758 3.761263 2.133024 1.080734 2.768409 14 H 5.602550 2.512014 2.133675 1.080018 4.073532 15 S 3.575085 2.564475 2.662277 3.590714 4.113150 16 O 2.030819 3.658689 2.895429 4.070952 3.314986 17 H 2.496118 4.319066 3.922311 5.211410 4.392417 18 H 4.331565 2.462800 3.389016 4.403731 5.201075 19 O 4.601023 2.982509 3.009351 3.425452 4.427829 11 12 13 14 15 11 H 0.000000 12 H 1.804430 0.000000 13 H 2.177755 3.800349 0.000000 14 H 3.807206 5.152474 1.801559 0.000000 15 S 4.727361 4.736450 4.383665 3.954389 0.000000 16 O 4.200173 3.618104 4.640131 4.776103 1.657346 17 H 5.349521 4.565818 5.863417 5.864979 3.996946 18 H 5.856492 5.847999 5.363866 4.586443 3.525248 19 O 4.761236 5.142340 4.083872 3.612056 1.449177 16 17 18 19 16 O 0.000000 17 H 3.119076 0.000000 18 H 3.807952 2.592497 0.000000 19 O 2.756372 5.360468 4.677049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200974 1.1486525 0.9609681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3410983602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262038928880E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=9.10D-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=6.08D-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=6.63D-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=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448782 0.002222984 -0.001411257 2 6 -0.007731411 0.001537452 -0.009324244 3 6 -0.003163261 0.001474171 -0.003237733 4 6 0.001175223 0.002044774 0.000157323 5 6 -0.000655859 0.000652799 -0.000977697 6 1 0.000011432 0.000024771 -0.000052742 7 1 -0.000604396 0.000173501 -0.000645761 8 6 -0.001783207 0.000967178 -0.002100042 9 6 0.000371940 -0.001058847 0.002689039 10 6 0.001803725 -0.001630448 0.001188056 11 1 0.000473081 -0.000355897 0.000298338 12 1 -0.000018935 -0.000131950 0.000010295 13 1 0.000436878 -0.000297325 0.000770850 14 1 -0.000209427 -0.000031703 0.000001267 15 16 -0.000489493 -0.003764946 0.020681811 16 8 0.002376059 -0.000877382 -0.006120158 17 1 0.001029040 0.000508680 0.000351722 18 1 0.000788531 0.000723309 0.000214560 19 8 0.006638861 -0.002181120 -0.002493628 ------------------------------------------------------------------- Cartesian Forces: Max 0.020681811 RMS 0.003643097 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007042368 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35257 # 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 -0.169942 -1.298093 1.580681 2 6 0 -0.395729 0.136652 1.262543 3 6 0 0.725759 -1.290725 -0.649862 4 6 0 0.418620 -2.036080 0.624373 5 6 0 1.461373 0.015795 -0.385134 6 1 0 1.167746 -1.912340 -1.452659 7 1 0 -0.873307 0.708050 2.074182 8 6 0 0.816590 0.815492 0.685739 9 6 0 1.173211 2.064930 1.000400 10 6 0 2.472860 0.428843 -1.150509 11 1 0 2.961052 1.386617 -1.024607 12 1 0 2.887487 -0.154264 -1.960668 13 1 0 1.989993 2.588496 0.523784 14 1 0 0.669318 2.660571 1.747262 15 16 0 -1.547009 0.114228 -0.296359 16 8 0 -0.566899 -0.894064 -1.199955 17 1 0 0.632170 -3.093109 0.679758 18 1 0 -0.504637 -1.679399 2.538775 19 8 0 -1.782067 1.506605 -0.631491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486837 0.000000 3 C 2.403676 2.636747 0.000000 4 C 1.343710 2.406489 1.507834 0.000000 5 C 2.872616 2.485614 1.522564 2.513291 0.000000 6 H 3.371625 3.743680 1.107357 2.211461 2.223405 7 H 2.182401 1.101514 3.737985 3.361737 3.460952 8 C 2.498281 1.504409 2.495642 2.879864 1.483924 9 C 3.667521 2.499710 3.766165 4.186776 2.490321 10 C 4.174459 3.759921 2.501983 3.666873 1.333984 11 H 4.878351 4.249876 3.507866 4.571427 2.130050 12 H 4.816365 4.610123 2.771790 4.039675 2.131906 13 H 4.570331 3.499854 4.245478 4.885288 2.779274 14 H 4.050077 2.781986 4.621918 4.835521 3.488453 15 S 2.722911 1.938072 2.695243 3.055368 3.011301 16 O 2.837737 2.674990 1.459763 2.367197 2.367628 17 H 2.162667 3.439123 2.241704 1.079806 3.389227 18 H 1.084140 2.222312 3.439818 2.155124 3.910003 19 O 3.919053 2.717732 3.756938 4.355552 3.578143 6 7 8 9 10 6 H 0.000000 7 H 4.844682 0.000000 8 C 3.483838 2.189765 0.000000 9 C 4.672923 2.679993 1.336894 0.000000 10 C 2.697361 4.655473 2.502906 2.998714 0.000000 11 H 3.779192 4.976470 2.801818 2.785164 1.082365 12 H 2.511258 5.582756 3.497500 4.078172 1.080872 13 H 4.983968 3.760092 2.132286 1.080933 2.774981 14 H 5.603520 2.509762 2.133737 1.080045 4.078045 15 S 3.579651 2.534948 2.653844 3.589766 4.121639 16 O 2.027249 3.657954 2.896975 4.077400 3.315518 17 H 2.495648 4.319686 3.912954 5.196240 4.375176 18 H 4.333897 2.460016 3.376961 4.381983 5.188544 19 O 4.589651 2.963815 2.994286 3.421763 4.419882 11 12 13 14 15 11 H 0.000000 12 H 1.804421 0.000000 13 H 2.187461 3.807982 0.000000 14 H 3.815529 5.156773 1.801742 0.000000 15 S 4.740457 4.744130 4.393747 3.946182 0.000000 16 O 4.204603 3.613692 4.651580 4.780141 1.671453 17 H 5.328836 4.549189 5.843684 5.851989 3.998580 18 H 5.840303 5.837596 5.338379 4.565085 3.513065 19 O 4.760894 5.131269 4.090670 3.605466 1.451302 16 17 18 19 16 O 0.000000 17 H 3.131595 0.000000 18 H 3.820828 2.597469 0.000000 19 O 2.750089 5.357731 4.672583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247404 1.1502421 0.9631481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5368016186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000524 0.000096 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279179131483E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=8.26D-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=3.67D-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 -0.000029030 0.002205964 -0.001146513 2 6 -0.004544779 0.001419386 -0.005242472 3 6 -0.001938565 0.001051112 -0.002501706 4 6 0.001361709 0.002132462 -0.000093469 5 6 -0.000613408 0.000555427 -0.001058383 6 1 -0.000032861 0.000026602 -0.000086544 7 1 -0.000331634 0.000172406 -0.000347780 8 6 -0.001559046 0.000923594 -0.001963148 9 6 0.000422265 -0.001047369 0.002583746 10 6 0.001786951 -0.001496685 0.001193736 11 1 0.000365888 -0.000285157 0.000239064 12 1 0.000083383 -0.000151973 0.000084487 13 1 0.000322886 -0.000256373 0.000693764 14 1 -0.000139473 -0.000081675 0.000073517 15 16 -0.003034913 -0.004088937 0.014807512 16 8 0.000500582 0.000391610 -0.004774727 17 1 0.000701606 0.000441385 0.000253717 18 1 0.000490064 0.000508588 0.000069277 19 8 0.006188375 -0.002420365 -0.002784077 ------------------------------------------------------------------- Cartesian Forces: Max 0.014807512 RMS 0.002715890 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008023592 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65641 # 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 -0.169096 -1.291575 1.577566 2 6 0 -0.406617 0.141124 1.250530 3 6 0 0.720281 -1.287215 -0.657146 4 6 0 0.422759 -2.029024 0.623696 5 6 0 1.459340 0.017652 -0.388624 6 1 0 1.165279 -1.910945 -1.456936 7 1 0 -0.881399 0.713765 2.064865 8 6 0 0.812243 0.818170 0.680018 9 6 0 1.174755 2.061855 1.008529 10 6 0 2.478676 0.424248 -1.146691 11 1 0 2.974130 1.377534 -1.016117 12 1 0 2.892301 -0.160386 -1.956361 13 1 0 2.002318 2.581735 0.546560 14 1 0 0.665397 2.656844 1.752241 15 16 0 -1.551663 0.109103 -0.281486 16 8 0 -0.567175 -0.892308 -1.209559 17 1 0 0.654681 -3.081652 0.687345 18 1 0 -0.490445 -1.665606 2.542686 19 8 0 -1.767990 1.500854 -0.638771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488622 0.000000 3 C 2.405192 2.636149 0.000000 4 C 1.343128 2.406310 1.509754 0.000000 5 C 2.869109 2.486738 1.523480 2.507623 0.000000 6 H 3.372296 3.743289 1.107577 2.212308 2.224242 7 H 2.183169 1.102941 3.738803 3.361650 3.461682 8 C 2.493922 1.506484 2.495819 2.874262 1.483765 9 C 3.657217 2.499702 3.767929 4.177186 2.492346 10 C 4.168492 3.761881 2.502142 3.657815 1.333804 11 H 4.871469 4.253921 3.508501 4.561043 2.130168 12 H 4.810445 4.610631 2.770446 4.030774 2.131402 13 H 4.558569 3.500732 4.249859 4.874429 2.782789 14 H 4.039419 2.780247 4.622094 4.825955 3.489839 15 S 2.707298 1.912910 2.693056 3.047833 3.014296 16 O 2.843580 2.673163 1.455559 2.373377 2.368275 17 H 2.162285 3.439450 2.243204 1.079752 3.377998 18 H 1.083798 2.222828 3.442086 2.156046 3.902255 19 O 3.907208 2.696601 3.736999 4.342032 3.560635 6 7 8 9 10 6 H 0.000000 7 H 4.845728 0.000000 8 C 3.484146 2.190234 0.000000 9 C 4.675655 2.675998 1.336446 0.000000 10 C 2.697108 4.657040 2.503805 3.004487 0.000000 11 H 3.778936 4.979774 2.804196 2.793785 1.082256 12 H 2.509280 5.583477 3.497815 4.083980 1.080948 13 H 4.989870 3.756380 2.131725 1.080995 2.783660 14 H 5.604765 2.503171 2.133529 1.080076 4.083659 15 S 3.583859 2.514008 2.648644 3.593151 4.134190 16 O 2.024898 3.660610 2.898108 4.084277 3.318807 17 H 2.495837 4.319988 3.903010 5.179700 4.356832 18 H 4.335733 2.458163 3.366848 4.361248 5.176357 19 O 4.573165 2.952152 2.977056 3.418782 4.410356 11 12 13 14 15 11 H 0.000000 12 H 1.804426 0.000000 13 H 2.199199 3.817841 0.000000 14 H 3.825008 5.162326 1.801851 0.000000 15 S 4.757247 4.756747 4.407987 3.942383 0.000000 16 O 4.210753 3.614055 4.664250 4.784138 1.683259 17 H 5.307161 4.530995 5.823220 5.836475 3.998437 18 H 5.824865 5.826669 5.313971 4.543604 3.500246 19 O 4.758708 5.119968 4.097382 3.602030 1.453073 16 17 18 19 16 O 0.000000 17 H 3.143947 0.000000 18 H 3.831869 2.599767 0.000000 19 O 2.737697 5.350446 4.666932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295438 1.1503914 0.9653405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7071491036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000563 0.000070 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291715140843E-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=6.18D-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=8.83D-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 0.000438288 0.001768746 -0.000665703 2 6 -0.002223467 0.001173826 -0.002297888 3 6 -0.001457447 0.001042009 -0.001959034 4 6 0.001178557 0.001971627 -0.000344647 5 6 -0.000557851 0.000629096 -0.001085936 6 1 -0.000082902 0.000052292 -0.000113330 7 1 -0.000123783 0.000140053 -0.000135925 8 6 -0.001063268 0.000865414 -0.001507854 9 6 0.000554021 -0.000883763 0.002300146 10 6 0.001705869 -0.001296695 0.001175761 11 1 0.000288141 -0.000226142 0.000200771 12 1 0.000146431 -0.000154126 0.000132496 13 1 0.000200119 -0.000181388 0.000538566 14 1 -0.000045059 -0.000112645 0.000148646 15 16 -0.004319112 -0.003844479 0.009585458 16 8 -0.000630025 0.000911709 -0.003088491 17 1 0.000441668 0.000348545 0.000124074 18 1 0.000310227 0.000295877 0.000016609 19 8 0.005239592 -0.002499957 -0.003023721 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585458 RMS 0.001992785 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008717884 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95976 # 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 -0.166170 -1.285045 1.575509 2 6 0 -0.413310 0.145671 1.244057 3 6 0 0.714395 -1.282325 -0.664754 4 6 0 0.427174 -2.020897 0.621764 5 6 0 1.456767 0.020599 -0.393067 6 1 0 1.159964 -1.907411 -1.463410 7 1 0 -0.884635 0.719475 2.060736 8 6 0 0.808515 0.821347 0.674645 9 6 0 1.177488 2.058724 1.018005 10 6 0 2.486038 0.419111 -1.141719 11 1 0 2.988645 1.367854 -1.006187 12 1 0 2.900642 -0.168128 -1.949065 13 1 0 2.013142 2.576493 0.568582 14 1 0 0.665189 2.650956 1.761948 15 16 0 -1.558808 0.103063 -0.268791 16 8 0 -0.570534 -0.889331 -1.217254 17 1 0 0.673278 -3.069911 0.691072 18 1 0 -0.477002 -1.655506 2.545220 19 8 0 -1.752853 1.493324 -0.649181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489257 0.000000 3 C 2.407111 2.637129 0.000000 4 C 1.342819 2.405759 1.510998 0.000000 5 C 2.865995 2.488576 1.523989 2.501530 0.000000 6 H 3.373573 3.744424 1.107752 2.213099 2.225073 7 H 2.183973 1.103795 3.740641 3.361714 3.462910 8 C 2.489670 1.507855 2.495653 2.868200 1.483724 9 C 3.646508 2.498302 3.769449 4.166928 2.494609 10 C 4.161933 3.764693 2.502218 3.647250 1.333675 11 H 4.863732 4.258008 3.508880 4.549175 2.130178 12 H 4.803693 4.612676 2.769578 4.019946 2.131084 13 H 4.546953 3.500405 4.254214 4.863550 2.786919 14 H 4.027160 2.776297 4.621904 4.814860 3.491341 15 S 2.695872 1.898075 2.691383 3.041121 3.019262 16 O 2.849495 2.674696 1.452840 2.378624 2.370065 17 H 2.161630 3.438957 2.243974 1.079722 3.367561 18 H 1.083605 2.222909 3.444217 2.156555 3.896451 19 O 3.896940 2.682330 3.713729 4.326381 3.540646 6 7 8 9 10 6 H 0.000000 7 H 4.847733 0.000000 8 C 3.484382 2.190521 0.000000 9 C 4.678457 2.670810 1.336091 0.000000 10 C 2.697158 4.659117 2.505006 3.010821 0.000000 11 H 3.778953 4.982842 2.806570 2.802668 1.082172 12 H 2.508173 5.585218 3.498558 4.090432 1.080997 13 H 4.996229 3.751286 2.131411 1.080918 2.793396 14 H 5.605929 2.494363 2.133128 1.080110 4.089976 15 S 3.586202 2.502233 2.647682 3.601079 4.150021 16 O 2.022796 3.664988 2.899565 4.091821 3.325712 17 H 2.496009 4.320013 3.893641 5.163720 4.338028 18 H 4.337306 2.457931 3.359525 4.343412 5.164994 19 O 4.551095 2.948948 2.960519 3.418491 4.400537 11 12 13 14 15 11 H 0.000000 12 H 1.804440 0.000000 13 H 2.211858 3.828727 0.000000 14 H 3.835019 5.168761 1.801844 0.000000 15 S 4.777320 4.773213 4.424690 3.944847 0.000000 16 O 4.219857 3.620048 4.677236 4.789184 1.691483 17 H 5.285392 4.511299 5.804491 5.820236 3.996412 18 H 5.810672 5.815443 5.293178 4.523686 3.490205 19 O 4.756574 5.109318 4.103525 3.605631 1.454365 16 17 18 19 16 O 0.000000 17 H 3.153364 0.000000 18 H 3.840832 2.600298 0.000000 19 O 2.719859 5.339054 4.663382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341378 1.1489902 0.9672859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8374336226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301012587849E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799820 0.001224689 -0.000272731 2 6 -0.000962330 0.000835206 -0.000817042 3 6 -0.001217940 0.001099466 -0.001508302 4 6 0.000867178 0.001596581 -0.000531411 5 6 -0.000477405 0.000750924 -0.000990920 6 1 -0.000103851 0.000080766 -0.000119862 7 1 -0.000024996 0.000090251 -0.000036228 8 6 -0.000603849 0.000788426 -0.000941069 9 6 0.000680291 -0.000668275 0.001926838 10 6 0.001520462 -0.001053412 0.001157173 11 1 0.000238955 -0.000187945 0.000182837 12 1 0.000153248 -0.000134820 0.000148023 13 1 0.000123877 -0.000105902 0.000362700 14 1 0.000039578 -0.000116170 0.000192515 15 16 -0.004173391 -0.003029294 0.005990355 16 8 -0.001330424 0.000829699 -0.001663385 17 1 0.000263551 0.000240812 0.000015343 18 1 0.000239724 0.000153952 0.000011743 19 8 0.003967503 -0.002394956 -0.003106576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990355 RMS 0.001484219 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810061 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26331 # 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 -0.160918 -1.279332 1.574433 2 6 0 -0.416902 0.149668 1.241175 3 6 0 0.707935 -1.276008 -0.672428 4 6 0 0.431383 -2.012842 0.618443 5 6 0 1.453683 0.024817 -0.397877 6 1 0 1.152642 -1.901263 -1.471664 7 1 0 -0.885055 0.723931 2.059900 8 6 0 0.805749 0.824961 0.670550 9 6 0 1.181687 2.055904 1.028210 10 6 0 2.494429 0.413880 -1.135431 11 1 0 3.004863 1.357521 -0.994086 12 1 0 2.910823 -0.176465 -1.939625 13 1 0 2.022379 2.572867 0.587599 14 1 0 0.669748 2.643905 1.775788 15 16 0 -1.566901 0.097213 -0.258233 16 8 0 -0.577016 -0.886611 -1.222244 17 1 0 0.687793 -3.059210 0.690132 18 1 0 -0.462006 -1.648640 2.547526 19 8 0 -1.738714 1.484468 -0.662713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489506 0.000000 3 C 2.409004 2.638121 0.000000 4 C 1.342674 2.404959 1.511871 0.000000 5 C 2.863171 2.490214 1.524357 2.496008 0.000000 6 H 3.375047 3.745567 1.107919 2.213868 2.225629 7 H 2.184745 1.104199 3.742057 3.361656 3.463975 8 C 2.485859 1.508811 2.495441 2.862864 1.483774 9 C 3.636585 2.496914 3.770710 4.157591 2.496602 10 C 4.154660 3.767481 2.502331 3.636099 1.333607 11 H 4.855147 4.261898 3.509248 4.536782 2.130193 12 H 4.795884 4.614932 2.769025 4.007943 2.130905 13 H 4.536526 3.499878 4.257849 4.853962 2.790544 14 H 4.015263 2.772695 4.621790 4.804327 3.492706 15 S 2.688927 1.890363 2.689269 3.035462 3.024677 16 O 2.854605 2.677301 1.450871 2.381889 2.373609 17 H 2.161080 3.438153 2.244278 1.079709 3.358806 18 H 1.083491 2.223173 3.446116 2.156884 3.891751 19 O 3.890096 2.674634 3.688687 4.310668 3.520244 6 7 8 9 10 6 H 0.000000 7 H 4.849308 0.000000 8 C 3.484495 2.190735 0.000000 9 C 4.680746 2.666451 1.335842 0.000000 10 C 2.696912 4.661243 2.506430 3.016766 0.000000 11 H 3.778687 4.985953 2.809045 2.810941 1.082117 12 H 2.507013 5.587092 3.499600 4.096514 1.081027 13 H 5.001484 3.746920 2.131255 1.080811 2.802300 14 H 5.606931 2.486852 2.132746 1.080138 4.096055 15 S 3.586395 2.496284 2.649854 3.611945 4.167032 16 O 2.020753 3.668951 2.902445 4.100729 3.336554 17 H 2.496055 4.319985 3.886011 5.150013 4.319604 18 H 4.338754 2.458829 3.353945 4.328244 5.153511 19 O 4.525208 2.952926 2.947344 3.422646 4.391939 11 12 13 14 15 11 H 0.000000 12 H 1.804439 0.000000 13 H 2.223526 3.838622 0.000000 14 H 3.844444 5.175055 1.801791 0.000000 15 S 4.799050 4.790823 4.441534 3.952908 0.000000 16 O 4.232971 3.630973 4.690456 4.796578 1.696201 17 H 5.264306 4.490847 5.788949 5.805558 3.993250 18 H 5.796482 5.803257 5.275852 4.505818 3.484405 19 O 4.756832 5.099745 4.110196 3.618186 1.455197 16 17 18 19 16 O 0.000000 17 H 3.158656 0.000000 18 H 3.847737 2.600319 0.000000 19 O 2.699006 5.325705 4.663902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383634 1.1464396 0.9687517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9248970856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000662 0.000002 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308119048373E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=8.23D-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 0.000957889 0.000793081 -0.000117723 2 6 -0.000386166 0.000546875 -0.000256599 3 6 -0.001018872 0.001032183 -0.001166443 4 6 0.000633369 0.001165317 -0.000610897 5 6 -0.000392106 0.000773414 -0.000805249 6 1 -0.000098172 0.000094580 -0.000111830 7 1 0.000005480 0.000047431 0.000000817 8 6 -0.000314127 0.000693592 -0.000491856 9 6 0.000734482 -0.000484340 0.001559237 10 6 0.001232432 -0.000809507 0.001135038 11 1 0.000194341 -0.000164468 0.000174939 12 1 0.000126351 -0.000102833 0.000140033 13 1 0.000092765 -0.000059138 0.000231897 14 1 0.000089600 -0.000103131 0.000187886 15 16 -0.003308177 -0.001981824 0.003864648 16 8 -0.001609837 0.000435001 -0.000730008 17 1 0.000160938 0.000153212 -0.000043592 18 1 0.000213410 0.000084404 0.000007427 19 8 0.002686398 -0.002113850 -0.002967725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864648 RMS 0.001112708 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951345 at pt 36 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56737 # 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 -0.153738 -1.274549 1.573570 2 6 0 -0.418599 0.153073 1.240012 3 6 0 0.701112 -1.268888 -0.680169 4 6 0 0.435608 -2.005540 0.613920 5 6 0 1.450109 0.029892 -0.402516 6 1 0 1.144490 -1.892990 -1.481256 7 1 0 -0.884226 0.726724 2.060831 8 6 0 0.803813 0.828916 0.667869 9 6 0 1.187332 2.053405 1.038783 10 6 0 2.503145 0.408865 -1.127711 11 1 0 3.022205 1.346652 -0.979237 12 1 0 2.921384 -0.184356 -1.928852 13 1 0 2.031188 2.569975 0.603958 14 1 0 0.678356 2.636658 1.792086 15 16 0 -1.574783 0.092440 -0.249160 16 8 0 -0.586005 -0.885385 -1.224714 17 1 0 0.699701 -3.049984 0.685613 18 1 0 -0.444817 -1.643752 2.549651 19 8 0 -1.727002 1.474917 -0.678865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.410423 2.638716 0.000000 4 C 1.342611 2.404428 1.512553 0.000000 5 C 2.859861 2.491013 1.524768 2.491052 0.000000 6 H 3.376363 3.746322 1.108074 2.214711 2.225884 7 H 2.185436 1.104367 3.742839 3.361663 3.464502 8 C 2.482290 1.509438 2.495703 2.858781 1.483867 9 C 3.627637 2.496151 3.772113 4.149775 2.498199 10 C 4.146062 3.769368 2.502493 3.624547 1.333572 11 H 4.845011 4.264837 3.509695 4.523917 2.130246 12 H 4.786633 4.616389 2.768578 3.995183 2.130787 13 H 4.527075 3.499633 4.260863 4.845752 2.793325 14 H 4.004706 2.770612 4.622321 4.795519 3.493868 15 S 2.685214 1.886285 2.686760 3.031187 3.029423 16 O 2.858094 2.679794 1.449233 2.383069 2.378971 17 H 2.160786 3.437663 2.244474 1.079698 3.351532 18 H 1.083407 2.223606 3.447522 2.157102 3.886787 19 O 3.886926 2.672317 3.663906 4.296715 3.501215 6 7 8 9 10 6 H 0.000000 7 H 4.850255 0.000000 8 C 3.484763 2.190951 0.000000 9 C 4.682571 2.663836 1.335679 0.000000 10 C 2.696197 4.662845 2.507644 3.021518 0.000000 11 H 3.777978 4.988640 2.811098 2.817563 1.082087 12 H 2.505419 5.588408 3.500541 4.101386 1.081047 13 H 5.005238 3.744288 2.131154 1.080744 2.809238 14 H 5.608009 2.482285 2.132495 1.080142 4.100992 15 S 3.585308 2.493039 2.653499 3.624012 4.183476 16 O 2.018835 3.671871 2.907283 4.111524 3.350722 17 H 2.496356 4.320136 3.880337 5.138783 4.301650 18 H 4.340072 2.459915 3.348771 4.314580 5.140691 19 O 4.498010 2.962431 2.938714 3.431954 4.385438 11 12 13 14 15 11 H 0.000000 12 H 1.804416 0.000000 13 H 2.232743 3.846286 0.000000 14 H 3.852010 5.180220 1.801735 0.000000 15 S 4.820618 4.807649 4.457467 3.964387 0.000000 16 O 4.249873 3.645412 4.704599 4.806712 1.698684 17 H 5.243677 4.470249 5.776111 5.793327 3.990226 18 H 5.780640 5.789484 5.260400 4.489692 3.482029 19 O 4.760424 5.091478 4.119318 3.638817 1.455699 16 17 18 19 16 O 0.000000 17 H 3.160361 0.000000 18 H 3.852387 2.600393 0.000000 19 O 2.677844 5.312760 4.668341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422486 1.1432180 0.9696265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9743709815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000716 -0.000020 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313601909927E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000923854 0.000505626 -0.000113708 2 6 -0.000131188 0.000360584 -0.000074965 3 6 -0.000806538 0.000846720 -0.000902423 4 6 0.000509654 0.000803047 -0.000584834 5 6 -0.000302721 0.000680903 -0.000609808 6 1 -0.000081401 0.000090996 -0.000096013 7 1 0.000012828 0.000020347 0.000013055 8 6 -0.000147792 0.000582417 -0.000218386 9 6 0.000710953 -0.000364158 0.001227121 10 6 0.000909214 -0.000591489 0.001064895 11 1 0.000142549 -0.000144905 0.000162967 12 1 0.000094376 -0.000069964 0.000120390 13 1 0.000078142 -0.000039679 0.000154606 14 1 0.000104997 -0.000086376 0.000153554 15 16 -0.002376359 -0.001048595 0.002576182 16 8 -0.001552962 0.000038580 -0.000200221 17 1 0.000107987 0.000098360 -0.000060586 18 1 0.000184248 0.000052272 -0.000004824 19 8 0.001620159 -0.001734685 -0.002607000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607000 RMS 0.000827353 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87175 # 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 -0.145338 -1.270472 1.572293 2 6 0 -0.419188 0.156129 1.239497 3 6 0 0.694267 -1.261618 -0.687989 4 6 0 0.440324 -1.999071 0.608608 5 6 0 1.446174 0.035277 -0.406801 6 1 0 1.136211 -1.883453 -1.491807 7 1 0 -0.882765 0.728144 2.062698 8 6 0 0.802535 0.833035 0.666275 9 6 0 1.194300 2.050964 1.049608 10 6 0 2.511721 0.404215 -1.118710 11 1 0 3.039678 1.335616 -0.961738 12 1 0 2.931854 -0.191203 -1.917237 13 1 0 2.040623 2.566931 0.618958 14 1 0 0.689825 2.629491 1.809520 15 16 0 -1.582062 0.089090 -0.241109 16 8 0 -0.596670 -0.886097 -1.225111 17 1 0 0.710796 -3.041930 0.679162 18 1 0 -0.426307 -1.639964 2.551143 19 8 0 -1.718315 1.465189 -0.696847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490281 0.000000 3 C 2.411200 2.639127 0.000000 4 C 1.342589 2.404511 1.513105 0.000000 5 C 2.855644 2.490879 1.525244 2.486235 0.000000 6 H 3.377398 3.746889 1.108204 2.215709 2.225947 7 H 2.186038 1.104429 3.743322 3.361941 3.464455 8 C 2.478723 1.509765 2.496662 2.855756 1.483974 9 C 3.619359 2.495957 3.773920 4.143156 2.499512 10 C 4.135944 3.770002 2.502730 3.612492 1.333537 11 H 4.832942 4.266190 3.510201 4.510295 2.130279 12 H 4.776060 4.616828 2.768327 3.981959 2.130717 13 H 4.518067 3.499673 4.263634 4.838330 2.795500 14 H 3.995432 2.769901 4.623667 4.788321 3.494866 15 S 2.683470 1.883869 2.684360 3.028610 3.033243 16 O 2.859530 2.681796 1.447769 2.382560 2.385744 17 H 2.160721 3.437794 2.244746 1.079670 3.345041 18 H 1.083336 2.224054 3.448305 2.157185 3.880985 19 O 3.886784 2.674097 3.640893 4.285444 3.484647 6 7 8 9 10 6 H 0.000000 7 H 4.850897 0.000000 8 C 3.485392 2.191172 0.000000 9 C 4.684207 2.662781 1.335580 0.000000 10 C 2.695302 4.663564 2.508262 3.024728 0.000000 11 H 3.777110 4.990170 2.812085 2.821818 1.082074 12 H 2.503804 5.588954 3.501085 4.104702 1.081055 13 H 5.007914 3.743224 2.131079 1.080715 2.814029 14 H 5.609338 2.480375 2.132362 1.080118 4.104350 15 S 3.583877 2.490970 2.657649 3.636355 4.198636 16 O 2.017107 3.673869 2.913851 4.124105 3.367242 17 H 2.497229 4.320541 3.876072 5.129188 4.283876 18 H 4.341220 2.460664 3.343426 4.301618 5.126256 19 O 4.471429 2.975981 2.934689 3.446239 4.381419 11 12 13 14 15 11 H 0.000000 12 H 1.804378 0.000000 13 H 2.238939 3.851478 0.000000 14 H 3.856915 5.183795 1.801668 0.000000 15 S 4.840827 4.823215 4.472500 3.977459 0.000000 16 O 4.269472 3.662294 4.720096 4.819067 1.700073 17 H 5.222944 4.449834 5.764667 5.783007 3.988406 18 H 5.762591 5.774303 5.245669 4.474818 3.481676 19 O 4.767122 5.084984 4.132166 3.665598 1.455991 16 17 18 19 16 O 0.000000 17 H 3.159642 0.000000 18 H 3.854534 2.600544 0.000000 19 O 2.658138 5.301707 4.675542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459156 1.1395861 0.9698837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9916868207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000764 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317753549625E-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=9.79D-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 0.000758671 0.000324690 -0.000136530 2 6 -0.000026943 0.000243897 -0.000032736 3 6 -0.000589718 0.000622905 -0.000668228 4 6 0.000434648 0.000539063 -0.000480681 5 6 -0.000197295 0.000535171 -0.000449802 6 1 -0.000063359 0.000076344 -0.000074662 7 1 0.000013113 0.000006570 0.000013251 8 6 -0.000048829 0.000460679 -0.000078602 9 6 0.000625383 -0.000303139 0.000927218 10 6 0.000613507 -0.000408712 0.000912757 11 1 0.000089660 -0.000123533 0.000138495 12 1 0.000067289 -0.000043006 0.000095917 13 1 0.000065683 -0.000033504 0.000108164 14 1 0.000097819 -0.000071718 0.000112167 15 16 -0.001619722 -0.000394408 0.001680992 16 8 -0.001286121 -0.000198814 0.000071620 17 1 0.000079542 0.000066546 -0.000054012 18 1 0.000143424 0.000035803 -0.000016132 19 8 0.000843247 -0.001334835 -0.002069194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069194 RMS 0.000597562 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017039411 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17636 # 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 -0.136413 -1.266760 1.570407 2 6 0 -0.419219 0.159086 1.238987 3 6 0 0.687688 -1.254531 -0.695766 4 6 0 0.445876 -1.993153 0.603017 5 6 0 1.442130 0.040662 -0.410840 6 1 0 1.128055 -1.873375 -1.502885 7 1 0 -0.881008 0.728787 2.064818 8 6 0 0.801802 0.837121 0.665329 9 6 0 1.202584 2.048155 1.060798 10 6 0 2.520040 0.399957 -1.108860 11 1 0 3.056626 1.324749 -0.942351 12 1 0 2.942296 -0.196946 -1.905150 13 1 0 2.051406 2.563036 0.633802 14 1 0 0.703455 2.622077 1.827644 15 16 0 -1.588833 0.087047 -0.233934 16 8 0 -0.608246 -0.888551 -1.223834 17 1 0 0.722421 -3.034460 0.672190 18 1 0 -0.407638 -1.636640 2.551785 19 8 0 -1.712745 1.455566 -0.715781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490924 0.000000 3 C 2.411396 2.639475 0.000000 4 C 1.342591 2.405198 1.513563 0.000000 5 C 2.850699 2.490094 1.525743 2.481296 0.000000 6 H 3.378162 3.747374 1.108301 2.216875 2.225925 7 H 2.186566 1.104448 3.743686 3.362506 3.464010 8 C 2.475021 1.509870 2.498122 2.853247 1.484084 9 C 3.611271 2.496113 3.776026 4.136949 2.500626 10 C 4.124701 3.769568 2.503096 3.599952 1.333497 11 H 4.819270 4.265970 3.510749 4.495848 2.130254 12 H 4.764708 4.616507 2.768456 3.968548 2.130708 13 H 4.509004 3.499887 4.266298 4.830894 2.797296 14 H 3.986804 2.770061 4.625574 4.781884 3.495734 15 S 2.682902 1.882202 2.682475 3.027831 3.036476 16 O 2.858924 2.683050 1.446459 2.380903 2.393415 17 H 2.160822 3.438508 2.245140 1.079621 3.338759 18 H 1.083272 2.224456 3.448526 2.157148 3.874549 19 O 3.888770 2.678654 3.620374 4.276977 3.471048 6 7 8 9 10 6 H 0.000000 7 H 4.851400 0.000000 8 C 3.486313 2.191382 0.000000 9 C 4.685768 2.662732 1.335525 0.000000 10 C 2.694609 4.663420 2.508226 3.026493 0.000000 11 H 3.776451 4.990310 2.811876 2.823720 1.082077 12 H 2.502739 5.588853 3.501195 4.106571 1.081051 13 H 5.009965 3.743171 2.131029 1.080707 2.816983 14 H 5.610864 2.480186 2.132303 1.080078 4.106196 15 S 3.582593 2.489399 2.662033 3.648875 4.212629 16 O 2.015562 3.674971 2.921491 4.137981 3.385209 17 H 2.498721 4.321160 3.872401 5.120015 4.266005 18 H 4.342205 2.460988 3.337807 4.288773 5.110709 19 O 4.446518 2.991943 2.934771 3.465045 4.380101 11 12 13 14 15 11 H 0.000000 12 H 1.804331 0.000000 13 H 2.242338 3.854538 0.000000 14 H 3.859189 5.185851 1.801587 0.000000 15 S 4.859429 4.837845 4.487185 3.991374 0.000000 16 O 4.290596 3.680877 4.736877 4.832864 1.700954 17 H 5.201726 4.429674 5.753228 5.773374 3.988329 18 H 5.742816 5.758389 5.230950 4.460446 3.482320 19 O 4.776541 5.080826 4.149301 3.696996 1.456150 16 17 18 19 16 O 0.000000 17 H 3.157611 0.000000 18 H 3.854241 2.600733 0.000000 19 O 2.640628 5.293092 4.684232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495573 1.1355680 0.9695476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9823845003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320724620361E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.000528066 0.000211736 -0.000127513 2 6 0.000001818 0.000163596 -0.000037841 3 6 -0.000384613 0.000409662 -0.000442358 4 6 0.000348563 0.000351661 -0.000333810 5 6 -0.000079583 0.000383803 -0.000325187 6 1 -0.000046126 0.000056365 -0.000049339 7 1 0.000009796 0.000001824 0.000007140 8 6 0.000011722 0.000344664 -0.000015565 9 6 0.000493371 -0.000275800 0.000651292 10 6 0.000358885 -0.000262400 0.000684071 11 1 0.000042288 -0.000100000 0.000101355 12 1 0.000043459 -0.000023795 0.000069103 13 1 0.000050940 -0.000031756 0.000075472 14 1 0.000079034 -0.000060139 0.000072057 15 16 -0.001040971 -0.000029960 0.000979355 16 8 -0.000903792 -0.000260898 0.000172683 17 1 0.000058335 0.000047103 -0.000037734 18 1 0.000097280 0.000026630 -0.000021010 19 8 0.000331529 -0.000952297 -0.001422171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422171 RMS 0.000399581 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024195062 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48114 # 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 -0.127538 -1.262903 1.568055 2 6 0 -0.419151 0.162271 1.237972 3 6 0 0.681609 -1.247713 -0.703255 4 6 0 0.452339 -1.987315 0.597707 5 6 0 1.438263 0.045976 -0.414840 6 1 0 1.120188 -1.863333 -1.513893 7 1 0 -0.879375 0.729495 2.066388 8 6 0 0.801607 0.841058 0.664672 9 6 0 1.212599 2.044399 1.072853 10 6 0 2.528087 0.396043 -1.098838 11 1 0 3.072749 1.314256 -0.922371 12 1 0 2.952677 -0.201891 -1.893092 13 1 0 2.064536 2.557448 0.649866 14 1 0 0.719393 2.613715 1.846867 15 16 0 -1.595370 0.085882 -0.227756 16 8 0 -0.619995 -0.892255 -1.221329 17 1 0 0.735266 -3.026904 0.665869 18 1 0 -0.389711 -1.632996 2.551742 19 8 0 -1.710481 1.446105 -0.734822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491682 0.000000 3 C 2.411182 2.639714 0.000000 4 C 1.342612 2.406274 1.513961 0.000000 5 C 2.845482 2.489036 1.526218 2.476201 0.000000 6 H 3.378719 3.747719 1.108366 2.218164 2.225882 7 H 2.187062 1.104456 3.743921 3.363264 3.463400 8 C 2.471045 1.509859 2.499718 2.850644 1.484195 9 C 3.602698 2.496453 3.778162 4.130191 2.501569 10 C 4.112999 3.768493 2.503578 3.587115 1.333461 11 H 4.804769 4.264682 3.511303 4.480799 2.130180 12 H 4.753210 4.615777 2.768972 3.955188 2.130755 13 H 4.499259 3.500206 4.268802 4.822527 2.798804 14 H 3.977837 2.770670 4.627653 4.775060 3.496481 15 S 2.683037 1.880873 2.681270 3.028638 3.039658 16 O 2.856669 2.683379 1.445311 2.378644 2.401485 17 H 2.161034 3.439595 2.245639 1.079554 3.332375 18 H 1.083210 2.224824 3.448358 2.157045 3.867951 19 O 3.892001 2.684711 3.602741 4.271041 3.460829 6 7 8 9 10 6 H 0.000000 7 H 4.851744 0.000000 8 C 3.487316 2.191564 0.000000 9 C 4.687234 2.663163 1.335498 0.000000 10 C 2.694296 4.662686 2.507736 3.027182 0.000000 11 H 3.776171 4.989380 2.810820 2.823860 1.082087 12 H 2.502438 5.588344 3.501001 4.107374 1.081037 13 H 5.011681 3.743602 2.131009 1.080710 2.818602 14 H 5.612424 2.480833 2.132289 1.080033 4.106899 15 S 3.581598 2.487968 2.666874 3.662248 4.225859 16 O 2.014156 3.675110 2.929561 4.152783 3.403695 17 H 2.500685 4.321926 3.868531 5.109950 4.247936 18 H 4.343068 2.461037 3.331849 4.275247 5.094829 19 O 4.424027 3.008495 2.938580 3.488558 4.381848 11 12 13 14 15 11 H 0.000000 12 H 1.804278 0.000000 13 H 2.243646 3.856084 0.000000 14 H 3.859477 5.186761 1.801496 0.000000 15 S 4.876754 4.851896 4.502640 4.006511 0.000000 16 O 4.312125 3.700250 4.754842 4.847640 1.701557 17 H 5.179961 4.409749 5.740400 5.762949 3.989970 18 H 5.722271 5.742488 5.215388 4.445392 3.483356 19 O 4.788721 5.079618 4.171713 3.732656 1.456219 16 17 18 19 16 O 0.000000 17 H 3.155150 0.000000 18 H 3.851986 2.600975 0.000000 19 O 2.625600 5.286910 4.693272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533951 1.1309740 0.9686605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491785684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000854 -0.000051 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322592397379E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=2.31D-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=3.62D-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=7.10D-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 0.000279553 0.000136207 -0.000080149 2 6 -0.000000649 0.000103598 -0.000046609 3 6 -0.000201195 0.000217829 -0.000225155 4 6 0.000219819 0.000207003 -0.000175389 5 6 0.000032472 0.000242244 -0.000215559 6 1 -0.000028748 0.000033939 -0.000022490 7 1 0.000004501 0.000002378 -0.000000448 8 6 0.000053265 0.000254249 0.000018862 9 6 0.000322956 -0.000257389 0.000386716 10 6 0.000131790 -0.000143701 0.000406554 11 1 0.000002255 -0.000074530 0.000055996 12 1 0.000019876 -0.000010679 0.000040740 13 1 0.000031588 -0.000031052 0.000048115 14 1 0.000054427 -0.000050499 0.000033146 15 16 -0.000566309 0.000106369 0.000410120 16 8 -0.000470576 -0.000193544 0.000147931 17 1 0.000034739 0.000033170 -0.000019698 18 1 0.000052168 0.000021029 -0.000019717 19 8 0.000028068 -0.000596620 -0.000742967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742967 RMS 0.000221410 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039967149 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78582 # 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 -0.119860 -1.257722 1.565839 2 6 0 -0.419495 0.166616 1.235732 3 6 0 0.676621 -1.241411 -0.709579 4 6 0 0.458992 -1.980864 0.593891 5 6 0 1.435056 0.051188 -0.418876 6 1 0 1.113567 -1.854558 -1.523024 7 1 0 -0.878767 0.732222 2.065801 8 6 0 0.802495 0.844724 0.664323 9 6 0 1.226446 2.038361 1.087525 10 6 0 2.535038 0.392933 -1.090620 11 1 0 3.086657 1.305247 -0.905406 12 1 0 2.961522 -0.205897 -1.883163 13 1 0 2.083330 2.547914 0.670299 14 1 0 0.739921 2.602929 1.869152 15 16 0 -1.601735 0.084688 -0.223358 16 8 0 -0.630261 -0.896381 -1.218607 17 1 0 0.748479 -3.018559 0.662205 18 1 0 -0.374362 -1.627211 2.551686 19 8 0 -1.713439 1.436588 -0.752805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.410845 2.639744 0.000000 4 C 1.342642 2.407358 1.514327 0.000000 5 C 2.840792 2.488054 1.526612 2.471363 0.000000 6 H 3.379145 3.747820 1.108405 2.219402 2.225841 7 H 2.187642 1.104471 3.743955 3.364069 3.462832 8 C 2.466526 1.509834 2.501082 2.847263 1.484302 9 C 3.592421 2.496902 3.780053 4.121509 2.502323 10 C 4.102428 3.767280 2.503994 3.575256 1.333413 11 H 4.791410 4.263104 3.511707 4.466659 2.130061 12 H 4.743085 4.614926 2.769541 3.943217 2.130804 13 H 4.487638 3.500632 4.271051 4.811876 2.800036 14 H 3.966843 2.771477 4.629558 4.766170 3.497094 15 S 2.683140 1.879720 2.680644 3.030016 3.043263 16 O 2.853807 2.682939 1.444332 2.376494 2.408940 17 H 2.161277 3.440704 2.246155 1.079482 3.326180 18 H 1.083139 2.225217 3.448081 2.156969 3.862028 19 O 3.895499 2.690985 3.589699 4.267555 3.455989 6 7 8 9 10 6 H 0.000000 7 H 4.851854 0.000000 8 C 3.488177 2.191675 0.000000 9 C 4.688553 2.663633 1.335516 0.000000 10 C 2.694211 4.661778 2.507119 3.027237 0.000000 11 H 3.776096 4.988087 2.809541 2.823051 1.082083 12 H 2.502543 5.587683 3.500698 4.107575 1.081023 13 H 5.013269 3.744086 2.131063 1.080728 2.819364 14 H 5.613881 2.481605 2.132325 1.079992 4.106918 15 S 3.580875 2.486410 2.673192 3.678840 4.237930 16 O 2.012885 3.674430 2.937629 4.168731 3.420209 17 H 2.502681 4.322774 3.863662 5.097234 4.231131 18 H 4.343832 2.461186 3.325297 4.259434 5.080550 19 O 4.406454 3.022805 2.947623 3.520209 4.387811 11 12 13 14 15 11 H 0.000000 12 H 1.804223 0.000000 13 H 2.243598 3.856794 0.000000 14 H 3.858668 5.186991 1.801395 0.000000 15 S 4.892440 4.864432 4.521704 4.025356 0.000000 16 O 4.331366 3.717432 4.774380 4.863827 1.701992 17 H 5.159436 4.391756 5.724292 5.749602 3.992226 18 H 5.703459 5.728538 5.197263 4.427365 3.483951 19 O 4.804316 5.082393 4.204250 3.775445 1.456169 16 17 18 19 16 O 0.000000 17 H 3.153097 0.000000 18 H 3.848988 2.601300 0.000000 19 O 2.613999 5.283146 4.701027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575691 1.1251549 0.9672855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827866319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 0.000045 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432545226E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=7.18D-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=9.97D-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 0.000049563 0.000064690 -0.000012975 2 6 -0.000000944 0.000053163 -0.000031092 3 6 -0.000049074 0.000050886 -0.000033539 4 6 0.000051804 0.000073149 -0.000035174 5 6 0.000093016 0.000109549 -0.000091294 6 1 -0.000009924 0.000010553 0.000000118 7 1 -0.000000385 0.000004347 -0.000004240 8 6 0.000095221 0.000226514 0.000066499 9 6 0.000102570 -0.000250450 0.000107556 10 6 -0.000052018 -0.000032632 0.000112150 11 1 -0.000023801 -0.000040789 0.000010307 12 1 -0.000001663 -0.000000329 0.000011085 13 1 -0.000000008 -0.000034148 0.000021465 14 1 0.000025920 -0.000043603 -0.000007607 15 16 -0.000145591 0.000099827 0.000005498 16 8 -0.000065890 -0.000058408 0.000045651 17 1 0.000006618 0.000019073 -0.000004874 18 1 0.000012146 0.000014230 -0.000013358 19 8 -0.000087558 -0.000265623 -0.000146177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265623 RMS 0.000080513 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104042475 at pt 149 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 = 0.30112 NET REACTION COORDINATE UP TO THIS POINT = 6.08694 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 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 -0.170990 -1.276376 1.605048 2 6 0 -0.209415 0.097508 1.488566 3 6 0 0.974932 -1.399698 -0.506118 4 6 0 0.445162 -2.054529 0.590889 5 6 0 1.468626 -0.004190 -0.372242 6 1 0 1.259209 -1.943808 -1.408260 7 1 0 -0.767070 0.703242 2.203748 8 6 0 0.824981 0.801645 0.699073 9 6 0 1.165285 2.069917 0.973856 10 6 0 2.452036 0.448485 -1.162671 11 1 0 2.867002 1.444184 -1.087703 12 1 0 2.910086 -0.143572 -1.942026 13 1 0 1.926640 2.615329 0.436469 14 1 0 0.697255 2.654425 1.752271 15 16 0 -1.575548 0.126850 -0.427570 16 8 0 -0.766383 -0.805772 -1.205518 17 1 0 0.362287 -3.136157 0.613910 18 1 0 -0.711974 -1.783802 2.404537 19 8 0 -1.837206 1.514632 -0.615230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379348 0.000000 3 C 2.405279 2.760990 0.000000 4 C 1.419043 2.421891 1.383071 0.000000 5 C 2.866440 2.507742 1.486304 2.485757 0.000000 6 H 3.401611 3.836069 1.091205 2.161372 2.208915 7 H 2.152357 1.090586 3.847116 3.417034 3.483464 8 C 2.476070 1.479555 2.514136 2.883348 1.487066 9 C 3.658102 2.458684 3.776875 4.204318 2.491167 10 C 4.185173 3.773004 2.455336 3.656171 1.340442 11 H 4.886896 4.232617 3.464944 4.574273 2.136616 12 H 4.833012 4.643099 2.717444 4.017868 2.135756 13 H 4.572854 3.465410 4.232571 4.901652 2.779509 14 H 4.028241 2.725696 4.649015 4.856604 3.489528 15 S 2.841366 2.353456 2.973461 3.143078 3.047495 16 O 2.911227 2.895551 1.968270 2.500862 2.516376 17 H 2.173827 3.398301 2.155246 1.085043 3.464924 18 H 1.090563 2.151951 3.386016 2.168312 3.953801 19 O 3.936450 3.013951 4.051339 4.404865 3.646147 6 7 8 9 10 6 H 0.000000 7 H 4.915209 0.000000 8 C 3.488111 2.192797 0.000000 9 C 4.668327 2.667289 1.341576 0.000000 10 C 2.684439 4.664796 2.497622 2.974814 0.000000 11 H 3.763807 4.958743 2.788418 2.745434 1.081312 12 H 2.500230 5.605891 3.495211 4.055395 1.080618 13 H 4.963287 3.746388 2.138238 1.079778 2.743812 14 H 5.607896 2.480967 2.135026 1.080107 4.054912 15 S 3.644890 2.812418 2.736277 3.640284 4.106732 16 O 2.332220 3.728300 2.956974 4.092750 3.454448 17 H 2.513033 4.306276 3.965807 5.279921 4.513640 18 H 4.295182 2.495744 3.457655 4.519081 5.264887 19 O 4.709298 3.122528 3.053356 3.442163 4.453533 11 12 13 14 15 11 H 0.000000 12 H 1.803523 0.000000 13 H 2.139851 3.773055 0.000000 14 H 3.773319 5.135488 1.801180 0.000000 15 S 4.680534 4.742111 4.382284 4.038066 0.000000 16 O 4.275240 3.807542 4.653217 4.781602 1.459362 17 H 5.490775 4.688246 5.963076 5.910914 3.935365 18 H 5.951866 5.890864 5.494354 4.702046 3.523802 19 O 4.728400 5.200655 4.060067 3.650710 1.424647 16 17 18 19 16 O 0.000000 17 H 3.164633 0.000000 18 H 3.740589 2.487820 0.000000 19 O 2.622857 5.289460 4.611378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930551 1.0958637 0.9334431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2223168354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= -0.010006 -0.000679 -0.005709 Rot= 1.000000 0.000136 -0.000190 0.000394 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917671068999E-02 A.U. after 19 cycles NFock= 18 Conv=0.44D-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=1.18D-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=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-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 -0.000116690 -0.000065191 0.000393294 2 6 0.002212454 0.000027610 0.002517900 3 6 0.004101662 -0.001287382 0.001778530 4 6 0.000350096 -0.000390256 0.000044754 5 6 0.000419684 -0.000420711 0.000256848 6 1 0.000369123 -0.000111578 0.000151997 7 1 0.000142254 0.000001500 0.000144191 8 6 0.000181769 -0.000196525 0.000161207 9 6 -0.000128905 -0.000055157 -0.000196467 10 6 -0.000221067 0.000199721 -0.000052089 11 1 -0.000115418 0.000046449 -0.000090174 12 1 0.000031605 0.000006241 0.000037665 13 1 -0.000055928 0.000014696 -0.000063847 14 1 0.000014851 -0.000008527 0.000004955 15 16 -0.002287291 0.001011104 -0.002721232 16 8 -0.004014378 0.000938351 -0.002279699 17 1 -0.000174864 0.000069229 -0.000054358 18 1 -0.000106709 -0.000003659 -0.000158873 19 8 -0.000602247 0.000224084 0.000125399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101662 RMS 0.001112905 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 = 0.000006999 at pt 17 Maximum DWI gradient std dev = 0.041344631 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 -0.171974 -1.274107 1.607688 2 6 0 -0.196143 0.095247 1.503631 3 6 0 0.998502 -1.408759 -0.493528 4 6 0 0.448398 -2.055979 0.588754 5 6 0 1.470904 -0.006460 -0.370288 6 1 0 1.280985 -1.949704 -1.397699 7 1 0 -0.758053 0.703609 2.213329 8 6 0 0.826461 0.800321 0.700049 9 6 0 1.164614 2.069851 0.972548 10 6 0 2.450993 0.449936 -1.163285 11 1 0 2.859295 1.448546 -1.093862 12 1 0 2.912278 -0.142883 -1.940151 13 1 0 1.922789 2.616591 0.431720 14 1 0 0.698109 2.654115 1.752161 15 16 0 -1.580203 0.128395 -0.434170 16 8 0 -0.785094 -0.800447 -1.214768 17 1 0 0.349479 -3.136661 0.610547 18 1 0 -0.722328 -1.786662 2.397289 19 8 0 -1.839996 1.515940 -0.614695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373514 0.000000 3 C 2.408994 2.770894 0.000000 4 C 1.426329 2.424914 1.375806 0.000000 5 C 2.866770 2.510172 1.484855 2.483105 0.000000 6 H 3.405858 3.844664 1.090845 2.156499 2.206317 7 H 2.149802 1.090651 3.856768 3.422002 3.485331 8 C 2.474658 1.479389 2.516796 2.883361 1.487221 9 C 3.656764 2.456170 3.778584 4.205085 2.491604 10 C 4.186953 3.774331 2.452153 3.655084 1.340789 11 H 4.888742 4.232504 3.462246 4.574420 2.137342 12 H 4.835229 4.645279 2.712508 4.015719 2.135565 13 H 4.572577 3.463531 4.232474 4.902184 2.779895 14 H 4.026020 2.721996 4.651913 4.858071 3.490081 15 S 2.849439 2.381552 3.002680 3.151680 3.054754 16 O 2.926863 2.922126 2.017783 2.520031 2.536354 17 H 2.176077 3.397135 2.150780 1.085418 3.466668 18 H 1.090446 2.148738 3.385393 2.171159 3.954601 19 O 3.937721 3.034456 4.077453 4.409495 3.652328 6 7 8 9 10 6 H 0.000000 7 H 4.923136 0.000000 8 C 3.488521 2.193184 0.000000 9 C 4.667808 2.665109 1.341756 0.000000 10 C 2.679951 4.665175 2.496776 2.973328 0.000000 11 H 3.759186 4.957585 2.787602 2.743722 1.081088 12 H 2.493987 5.607074 3.494413 4.053928 1.080619 13 H 4.960820 3.744402 2.138404 1.079930 2.741794 14 H 5.608610 2.477409 2.135407 1.080180 4.053497 15 S 3.665144 2.831263 2.744079 3.644466 4.109202 16 O 2.371274 3.743630 2.970875 4.101747 3.469636 17 H 2.511896 4.306183 3.966781 5.282353 4.519570 18 H 4.294389 2.497311 3.460036 4.523618 5.267829 19 O 4.729091 3.134997 3.057884 3.442941 4.455323 11 12 13 14 15 11 H 0.000000 12 H 1.803236 0.000000 13 H 2.137469 3.770883 0.000000 14 H 3.771468 5.134093 1.801337 0.000000 15 S 4.678369 4.745941 4.383132 4.043515 0.000000 16 O 4.284176 3.824805 4.660441 4.789213 1.450613 17 H 5.498027 4.694326 5.967176 5.912521 3.933916 18 H 5.956738 5.892856 5.499885 4.706838 3.524280 19 O 4.724138 5.205058 4.057705 3.652318 1.423153 16 17 18 19 16 O 0.000000 17 H 3.174418 0.000000 18 H 3.744799 2.482684 0.000000 19 O 2.615063 5.285993 4.607430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899934 1.0893992 0.9297844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8263245892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= -0.000010 -0.000032 -0.000003 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827828247185E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-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 -0.000165257 0.000109375 0.000587522 2 6 0.003547449 -0.000279854 0.003936815 3 6 0.006248499 -0.002119815 0.003074329 4 6 0.000616968 -0.000482628 -0.000072069 5 6 0.000788379 -0.000663448 0.000566740 6 1 0.000584628 -0.000175779 0.000251394 7 1 0.000244646 0.000004113 0.000249906 8 6 0.000455060 -0.000385590 0.000371733 9 6 -0.000190302 -0.000032181 -0.000382417 10 6 -0.000335639 0.000401949 -0.000155643 11 1 -0.000196665 0.000087383 -0.000151308 12 1 0.000052003 0.000020597 0.000049739 13 1 -0.000101444 0.000028934 -0.000113701 14 1 0.000022140 -0.000009562 -0.000003417 15 16 -0.003618958 0.001437075 -0.004568202 16 8 -0.006454572 0.001539755 -0.003599570 17 1 -0.000263616 0.000050056 -0.000076277 18 1 -0.000193553 -0.000033287 -0.000194181 19 8 -0.001039767 0.000502908 0.000228607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454572 RMS 0.001775713 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025532867 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # 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 -0.172828 -1.272583 1.610198 2 6 0 -0.182701 0.093119 1.518416 3 6 0 1.021490 -1.417233 -0.481130 4 6 0 0.451253 -2.057537 0.587421 5 6 0 1.473962 -0.008913 -0.367776 6 1 0 1.305809 -1.956573 -1.385427 7 1 0 -0.746933 0.703593 2.224539 8 6 0 0.828587 0.798736 0.701593 9 6 0 1.163928 2.069865 0.970981 10 6 0 2.449841 0.451634 -1.164069 11 1 0 2.850549 1.453516 -1.100794 12 1 0 2.914597 -0.141806 -1.938390 13 1 0 1.918240 2.618190 0.426125 14 1 0 0.698958 2.653920 1.751755 15 16 0 -1.585281 0.130227 -0.440847 16 8 0 -0.803491 -0.795954 -1.224828 17 1 0 0.337931 -3.137199 0.607525 18 1 0 -0.731977 -1.789276 2.390730 19 8 0 -1.843081 1.517671 -0.614016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368818 0.000000 3 C 2.412669 2.780184 0.000000 4 C 1.432377 2.427750 1.370022 0.000000 5 C 2.867257 2.512502 1.483558 2.480966 0.000000 6 H 3.409982 3.853466 1.090632 2.152345 2.203921 7 H 2.147623 1.090710 3.865989 3.426317 3.487140 8 C 2.473612 1.479121 2.519239 2.883350 1.487400 9 C 3.656155 2.453695 3.780048 4.206004 2.491929 10 C 4.189018 3.775518 2.449338 3.654860 1.341090 11 H 4.891003 4.232204 3.459862 4.575389 2.137991 12 H 4.837699 4.647360 2.708168 4.014699 2.135396 13 H 4.573041 3.461652 4.232246 4.903109 2.780167 14 H 4.024609 2.718359 4.654470 4.859512 3.490520 15 S 2.858266 2.409838 3.031750 3.160872 3.063278 16 O 2.943175 2.949782 2.066308 2.539728 2.557492 17 H 2.177848 3.396429 2.147256 1.085779 3.468134 18 H 1.090343 2.146169 3.385356 2.173458 3.955403 19 O 3.939847 3.055075 4.103302 4.414695 3.659764 6 7 8 9 10 6 H 0.000000 7 H 4.931743 0.000000 8 C 3.489287 2.193326 0.000000 9 C 4.667439 2.662611 1.341936 0.000000 10 C 2.675307 4.665352 2.495924 2.971646 0.000000 11 H 3.754457 4.956017 2.786695 2.741683 1.080898 12 H 2.487437 5.608162 3.493647 4.052255 1.080622 13 H 4.958351 3.742074 2.138607 1.080053 2.739576 14 H 5.609530 2.473440 2.135732 1.080243 4.051874 15 S 3.688545 2.852343 2.752968 3.648782 4.112002 16 O 2.412877 3.761645 2.986270 4.111597 3.484872 17 H 2.510483 4.306199 3.967515 5.284684 4.525310 18 H 4.294172 2.498447 3.462130 4.528035 5.270885 19 O 4.751942 3.149867 3.063577 3.443725 4.457373 11 12 13 14 15 11 H 0.000000 12 H 1.802977 0.000000 13 H 2.134747 3.768453 0.000000 14 H 3.769263 5.132476 1.801449 0.000000 15 S 4.675812 4.750320 4.383635 4.048985 0.000000 16 O 4.292728 3.842038 4.667959 4.797815 1.443479 17 H 5.505113 4.700348 5.971162 5.914107 3.933688 18 H 5.961621 5.895162 5.505367 4.711460 3.525684 19 O 4.719241 5.209926 4.054697 3.653752 1.421777 16 17 18 19 16 O 0.000000 17 H 3.184618 0.000000 18 H 3.750208 2.478188 0.000000 19 O 2.608965 5.283635 4.604232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866582 1.0826421 0.9258428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4044916566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707722449289E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.88D-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 -0.000176827 0.000042122 0.000679636 2 6 0.004267523 -0.000446850 0.004577772 3 6 0.007168213 -0.002410628 0.003707451 4 6 0.000676878 -0.000561630 0.000026875 5 6 0.001187817 -0.000827768 0.000879699 6 1 0.000750818 -0.000221262 0.000349273 7 1 0.000344205 -0.000005287 0.000337220 8 6 0.000786175 -0.000549189 0.000631990 9 6 -0.000225049 0.000003716 -0.000553103 10 6 -0.000418633 0.000576394 -0.000253840 11 1 -0.000261699 0.000120934 -0.000199316 12 1 0.000063929 0.000037740 0.000051283 13 1 -0.000141336 0.000043387 -0.000159335 14 1 0.000024672 -0.000006019 -0.000015696 15 16 -0.004609198 0.001858203 -0.005563541 16 8 -0.007568205 0.001536755 -0.004557823 17 1 -0.000276013 0.000037302 -0.000078422 18 1 -0.000219670 -0.000042574 -0.000192854 19 8 -0.001373600 0.000814654 0.000332730 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568205 RMS 0.002122295 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014402760 at pt 24 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # 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 -0.173561 -1.271784 1.612598 2 6 0 -0.169126 0.090991 1.532804 3 6 0 1.043659 -1.425072 -0.468878 4 6 0 0.453739 -2.059194 0.586854 5 6 0 1.477900 -0.011540 -0.364622 6 1 0 1.333399 -1.964295 -1.371387 7 1 0 -0.733632 0.703113 2.237348 8 6 0 0.831496 0.796857 0.703794 9 6 0 1.163222 2.069986 0.969097 10 6 0 2.448569 0.453617 -1.165048 11 1 0 2.840730 1.459116 -1.108485 12 1 0 2.916923 -0.140213 -1.936902 13 1 0 1.912933 2.620139 0.419560 14 1 0 0.699717 2.653942 1.750891 15 16 0 -1.590776 0.132335 -0.447647 16 8 0 -0.821509 -0.792311 -1.235625 17 1 0 0.327903 -3.137828 0.604947 18 1 0 -0.740781 -1.791641 2.385023 19 8 0 -1.846495 1.519865 -0.613168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365117 0.000000 3 C 2.416125 2.788552 0.000000 4 C 1.437244 2.430242 1.365535 0.000000 5 C 2.867916 2.514644 1.482400 2.479335 0.000000 6 H 3.413893 3.862138 1.090520 2.148841 2.201751 7 H 2.145743 1.090753 3.874479 3.429915 3.488818 8 C 2.472922 1.478767 2.521337 2.883298 1.487567 9 C 3.656297 2.451395 3.781203 4.207090 2.492103 10 C 4.191407 3.776537 2.447019 3.655507 1.341362 11 H 4.893675 4.231714 3.457905 4.577162 2.138566 12 H 4.840506 4.649303 2.704641 4.014862 2.135277 13 H 4.574261 3.459895 4.231867 4.904426 2.780275 14 H 4.024061 2.714990 4.656611 4.860981 3.490810 15 S 2.867867 2.438234 3.060428 3.170653 3.073169 16 O 2.960086 2.978259 2.113561 2.559821 2.579832 17 H 2.179208 3.396061 2.144514 1.086100 3.469328 18 H 1.090243 2.144148 3.385757 2.175287 3.956243 19 O 3.942848 3.075784 4.128737 4.420497 3.668594 6 7 8 9 10 6 H 0.000000 7 H 4.940714 0.000000 8 C 3.490307 2.193217 0.000000 9 C 4.667146 2.659860 1.342119 0.000000 10 C 2.670670 4.665292 2.495057 2.969738 0.000000 11 H 3.749788 4.954008 2.785671 2.739260 1.080749 12 H 2.480853 5.609110 3.492904 4.050343 1.080624 13 H 4.955844 3.739471 2.138843 1.080151 2.737099 14 H 5.610551 2.469183 2.136011 1.080297 4.050014 15 S 3.714829 2.875706 2.763116 3.653240 4.115118 16 O 2.456747 3.782269 3.003203 4.122220 3.500104 17 H 2.508805 4.306323 3.968013 5.286936 4.530848 18 H 4.294491 2.499131 3.463945 4.532354 5.274101 19 O 4.777656 3.167174 3.070630 3.444502 4.459712 11 12 13 14 15 11 H 0.000000 12 H 1.802757 0.000000 13 H 2.131597 3.765695 0.000000 14 H 3.766640 5.130606 1.801520 0.000000 15 S 4.672826 4.755157 4.383742 4.054433 0.000000 16 O 4.300824 3.859132 4.675642 4.807293 1.437933 17 H 5.511991 4.706349 5.975021 5.915745 3.934877 18 H 5.966510 5.897886 5.510812 4.715970 3.528201 19 O 4.713715 5.215197 4.050979 3.654874 1.420573 16 17 18 19 16 O 0.000000 17 H 3.195357 0.000000 18 H 3.756897 2.474465 0.000000 19 O 2.604651 5.282606 4.601937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830726 1.0756259 0.9216241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9587799107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000105 -0.000028 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573581262319E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-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 -0.000163343 -0.000073340 0.000700542 2 6 0.004551142 -0.000577333 0.004710182 3 6 0.007278092 -0.002408092 0.003956028 4 6 0.000655723 -0.000594073 0.000161650 5 6 0.001539793 -0.000916905 0.001147771 6 1 0.000847597 -0.000243942 0.000425691 7 1 0.000418546 -0.000019135 0.000395206 8 6 0.001107798 -0.000673124 0.000885245 9 6 -0.000242765 0.000042623 -0.000694223 10 6 -0.000478993 0.000707460 -0.000337946 11 1 -0.000305914 0.000139738 -0.000228624 12 1 0.000064709 0.000056112 0.000042852 13 1 -0.000170726 0.000053013 -0.000193696 14 1 0.000021653 0.000001479 -0.000031908 15 16 -0.005165905 0.002129740 -0.006062479 16 8 -0.007893331 0.001336280 -0.005061922 17 1 -0.000250861 0.000023766 -0.000069994 18 1 -0.000215634 -0.000043664 -0.000171725 19 8 -0.001597580 0.001059396 0.000427349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893331 RMS 0.002257901 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009818194 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # 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 -0.174178 -1.271580 1.614898 2 6 0 -0.155496 0.088762 1.546726 3 6 0 1.064900 -1.432315 -0.456717 4 6 0 0.455934 -2.060923 0.586919 5 6 0 1.482685 -0.014307 -0.360838 6 1 0 1.363032 -1.972611 -1.355797 7 1 0 -0.718481 0.702156 2.251435 8 6 0 0.835208 0.794702 0.706653 9 6 0 1.162489 2.070214 0.966903 10 6 0 2.447165 0.455851 -1.166224 11 1 0 2.830008 1.465186 -1.116751 12 1 0 2.919051 -0.138057 -1.935859 13 1 0 1.906973 2.622351 0.412119 14 1 0 0.700270 2.654259 1.749452 15 16 0 -1.596589 0.134665 -0.454619 16 8 0 -0.839184 -0.789360 -1.246930 17 1 0 0.319355 -3.138570 0.602813 18 1 0 -0.748776 -1.793785 2.380123 19 8 0 -1.850216 1.522442 -0.612140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.419243 2.795858 0.000000 4 C 1.441126 2.432329 1.362044 0.000000 5 C 2.868704 2.516557 1.481379 2.478124 0.000000 6 H 3.417527 3.870378 1.090481 2.145873 2.199822 7 H 2.144081 1.090788 3.882074 3.432852 3.490332 8 C 2.472507 1.478366 2.523052 2.883189 1.487702 9 C 3.657070 2.449373 3.782053 4.208313 2.492117 10 C 4.194055 3.777393 2.445246 3.656865 1.341610 11 H 4.896624 4.231062 3.456409 4.579538 2.139062 12 H 4.843636 4.651094 2.702007 4.016063 2.135217 13 H 4.576087 3.458350 4.231345 4.906030 2.780189 14 H 4.024299 2.712049 4.658350 4.862523 3.490951 15 S 2.878138 2.466625 3.088519 3.180921 3.084301 16 O 2.977387 3.007166 2.159483 2.580157 2.603257 17 H 2.180261 3.395899 2.142369 1.086383 3.470299 18 H 1.090152 2.142549 3.386405 2.176757 3.957123 19 O 3.946563 3.096485 4.153630 4.426802 3.678720 6 7 8 9 10 6 H 0.000000 7 H 4.949666 0.000000 8 C 3.491464 2.192912 0.000000 9 C 4.666860 2.657000 1.342301 0.000000 10 C 2.666216 4.665016 2.494172 2.967624 0.000000 11 H 3.745345 4.951632 2.784525 2.736474 1.080636 12 H 2.474521 5.609904 3.492178 4.048209 1.080620 13 H 4.953290 3.736742 2.139097 1.080231 2.734355 14 H 5.611573 2.464863 2.136256 1.080341 4.047938 15 S 3.743273 2.901008 2.774498 3.657812 4.118433 16 O 2.502337 3.804964 3.021478 4.133390 3.515275 17 H 2.506965 4.306534 3.968313 5.289126 4.536180 18 H 4.295208 2.499440 3.465512 4.536586 5.277450 19 O 4.805558 3.186495 3.079013 3.445261 4.462298 11 12 13 14 15 11 H 0.000000 12 H 1.802569 0.000000 13 H 2.128020 3.762600 0.000000 14 H 3.763614 5.128502 1.801557 0.000000 15 S 4.669418 4.760195 4.383465 4.059784 0.000000 16 O 4.308469 3.875971 4.683333 4.817337 1.433611 17 H 5.518591 4.712361 5.978721 5.917495 3.937394 18 H 5.971325 5.901024 5.516186 4.720443 3.531780 19 O 4.707697 5.220670 4.046651 3.655558 1.419530 16 17 18 19 16 O 0.000000 17 H 3.206642 0.000000 18 H 3.764646 2.471474 0.000000 19 O 2.601840 5.282819 4.600453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793289 1.0684304 0.9171833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4967790679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435674411432E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-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=2.50D-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=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 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 -0.000135279 -0.000184657 0.000682678 2 6 0.004556686 -0.000675136 0.004553889 3 6 0.006953716 -0.002259853 0.003971211 4 6 0.000607680 -0.000596621 0.000285417 5 6 0.001810915 -0.000949105 0.001350716 6 1 0.000881837 -0.000246493 0.000476940 7 1 0.000463685 -0.000033841 0.000423208 8 6 0.001380432 -0.000753366 0.001099465 9 6 -0.000251339 0.000076132 -0.000797328 10 6 -0.000524220 0.000787097 -0.000401529 11 1 -0.000329714 0.000145762 -0.000240749 12 1 0.000055774 0.000072436 0.000027350 13 1 -0.000188627 0.000056970 -0.000215147 14 1 0.000013903 0.000011039 -0.000049758 15 16 -0.005383819 0.002271222 -0.006251831 16 8 -0.007773547 0.001094414 -0.005218340 17 1 -0.000211646 0.000012071 -0.000057621 18 1 -0.000197643 -0.000040794 -0.000145089 19 8 -0.001728795 0.001212724 0.000506519 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773547 RMS 0.002265760 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= -0.0004318374 Current lowest Hessian eigenvalue = 0.0000523179 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486329 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52511 # 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 -0.174675 -1.271848 1.617116 2 6 0 -0.141875 0.086382 1.560158 3 6 0 1.085217 -1.439021 -0.444610 4 6 0 0.457931 -2.062706 0.587496 5 6 0 1.488250 -0.017183 -0.356463 6 1 0 1.393954 -1.981256 -1.338941 7 1 0 -0.701895 0.700742 2.266433 8 6 0 0.839695 0.792304 0.710144 9 6 0 1.161722 2.070541 0.964426 10 6 0 2.445616 0.458281 -1.167586 11 1 0 2.818598 1.471542 -1.125390 12 1 0 2.920777 -0.135355 -1.935400 13 1 0 1.900500 2.624723 0.403952 14 1 0 0.700504 2.654924 1.747360 15 16 0 -1.602635 0.137171 -0.461789 16 8 0 -0.856568 -0.786946 -1.258557 17 1 0 0.312150 -3.139428 0.601089 18 1 0 -0.756047 -1.795738 2.375925 19 8 0 -1.854216 1.525310 -0.610930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.421980 2.802089 0.000000 4 C 1.444217 2.434012 1.359306 0.000000 5 C 2.869585 2.518227 1.480482 2.477252 0.000000 6 H 3.420838 3.877973 1.090489 2.143346 2.198122 7 H 2.142588 1.090818 3.888715 3.435210 3.491666 8 C 2.472301 1.477948 2.524390 2.883031 1.487798 9 C 3.658350 2.447682 3.782626 4.209646 2.491979 10 C 4.196884 3.778095 2.444000 3.658767 1.341841 11 H 4.899715 4.230275 3.455350 4.582317 2.139480 12 H 4.847041 4.652733 2.700237 4.018121 2.135214 13 H 4.578360 3.457062 4.230692 4.907818 2.779901 14 H 4.025226 2.709623 4.659734 4.864171 3.490956 15 S 2.888987 2.494928 3.115962 3.191612 3.096528 16 O 2.994929 3.036221 2.204142 2.600650 2.627637 17 H 2.181092 3.395851 2.140678 1.086631 3.471099 18 H 1.090067 2.141276 3.387170 2.177956 3.958039 19 O 3.950841 3.117091 4.177941 4.433521 3.690003 6 7 8 9 10 6 H 0.000000 7 H 4.958267 0.000000 8 C 3.492648 2.192469 0.000000 9 C 4.666529 2.654174 1.342479 0.000000 10 C 2.662085 4.664557 2.493275 2.965340 0.000000 11 H 3.741260 4.948986 2.783272 2.733380 1.080552 12 H 2.468664 5.610544 3.491468 4.045892 1.080611 13 H 4.950688 3.734032 2.139350 1.080297 2.731365 14 H 5.612512 2.460689 2.136480 1.080376 4.045685 15 S 3.773152 2.927821 2.787042 3.662468 4.121844 16 O 2.549057 3.829189 3.040908 4.144922 3.530338 17 H 2.505070 4.306804 3.968465 5.291272 4.541299 18 H 4.296179 2.499467 3.466870 4.540736 5.280883 19 O 4.834938 3.207331 3.088640 3.445999 4.465084 11 12 13 14 15 11 H 0.000000 12 H 1.802408 0.000000 13 H 2.124057 3.759197 0.000000 14 H 3.760240 5.126206 1.801567 0.000000 15 S 4.665641 4.765192 4.382850 4.064956 0.000000 16 O 4.315709 3.892432 4.690932 4.827679 1.430191 17 H 5.524857 4.718386 5.982236 5.919398 3.941092 18 H 5.975986 5.904526 5.521449 4.724938 3.536307 19 O 4.701356 5.226145 4.041855 3.655702 1.418615 16 17 18 19 16 O 0.000000 17 H 3.218440 0.000000 18 H 3.773225 2.469127 0.000000 19 O 2.600241 5.284119 4.599635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755056 1.0611166 0.9125685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0247653923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300047956870E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=7.71D-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=1.98D-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 -0.000097602 -0.000267487 0.000646458 2 6 0.004396222 -0.000741603 0.004254077 3 6 0.006436333 -0.002056063 0.003853728 4 6 0.000564234 -0.000580404 0.000379368 5 6 0.001992685 -0.000940944 0.001484407 6 1 0.000868673 -0.000234858 0.000503744 7 1 0.000481957 -0.000046904 0.000426544 8 6 0.001584703 -0.000791765 0.001259339 9 6 -0.000255117 0.000099353 -0.000859087 10 6 -0.000557267 0.000815444 -0.000442409 11 1 -0.000336257 0.000141777 -0.000239342 12 1 0.000040214 0.000084352 0.000008555 13 1 -0.000196076 0.000055911 -0.000224317 14 1 0.000003137 0.000020573 -0.000066787 15 16 -0.005366117 0.002314204 -0.006243108 16 8 -0.007426116 0.000879866 -0.005142063 17 1 -0.000171310 0.000003061 -0.000045206 18 1 -0.000175331 -0.000036359 -0.000120077 19 8 -0.001786964 0.001281847 0.000566176 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426116 RMS 0.002200658 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005972619 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # 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 -0.175038 -1.272477 1.619267 2 6 0 -0.128317 0.083837 1.573106 3 6 0 1.104688 -1.445263 -0.432535 4 6 0 0.459829 -2.064527 0.588489 5 6 0 1.494505 -0.020137 -0.351558 6 1 0 1.425506 -1.990007 -1.321116 7 1 0 -0.684294 0.698908 2.281993 8 6 0 0.844898 0.789709 0.714212 9 6 0 1.160913 2.070950 0.961714 10 6 0 2.443917 0.460832 -1.169112 11 1 0 2.806719 1.477995 -1.134218 12 1 0 2.921939 -0.132182 -1.935607 13 1 0 1.893658 2.627155 0.395246 14 1 0 0.700327 2.655949 1.744595 15 16 0 -1.608850 0.139820 -0.469164 16 8 0 -0.873722 -0.784930 -1.270377 17 1 0 0.306111 -3.140392 0.599722 18 1 0 -0.762699 -1.797529 2.372293 19 8 0 -1.858465 1.528389 -0.609548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357903 0.000000 3 C 2.424345 2.807320 0.000000 4 C 1.446688 2.435335 1.357137 0.000000 5 C 2.870520 2.519662 1.479695 2.476646 0.000000 6 H 3.423806 3.884806 1.090525 2.141186 2.196631 7 H 2.141239 1.090845 3.894431 3.437084 3.492819 8 C 2.472247 1.477532 2.525395 2.882837 1.487853 9 C 3.660006 2.446330 3.782968 4.211056 2.491709 10 C 4.199803 3.778661 2.443211 3.661039 1.342054 11 H 4.902821 4.229387 3.454665 4.585311 2.139828 12 H 4.850637 4.654223 2.699224 4.020822 2.135260 13 H 4.580924 3.456039 4.229927 4.909694 2.779424 14 H 4.026723 2.707733 4.660831 4.865935 3.490847 15 S 2.900335 2.523090 3.142788 3.202687 3.109699 16 O 3.012624 3.065254 2.247693 2.621280 2.652853 17 H 2.181762 3.395859 2.139332 1.086849 3.471773 18 H 1.089988 2.140253 3.387962 2.178949 3.958972 19 O 3.955552 3.137534 4.201692 4.440588 3.702283 6 7 8 9 10 6 H 0.000000 7 H 4.966278 0.000000 8 C 3.493778 2.191942 0.000000 9 C 4.666122 2.651495 1.342647 0.000000 10 C 2.658360 4.663959 2.492375 2.962938 0.000000 11 H 3.737609 4.946175 2.781937 2.730056 1.080492 12 H 2.463417 5.611041 3.490777 4.043448 1.080594 13 H 4.948055 3.731460 2.139590 1.080354 2.728178 14 H 5.613321 2.456824 2.136689 1.080401 4.043308 15 S 3.803853 2.955715 2.800646 3.667188 4.125276 16 O 2.596389 3.854477 3.061329 4.156684 3.545265 17 H 2.503208 4.307106 3.968513 5.293374 4.546186 18 H 4.297273 2.499300 3.468055 4.544794 5.284329 19 O 4.865173 3.229199 3.099381 3.446720 4.468029 11 12 13 14 15 11 H 0.000000 12 H 1.802268 0.000000 13 H 2.119790 3.755552 0.000000 14 H 3.756598 5.123780 1.801558 0.000000 15 S 4.661573 4.769957 4.381964 4.069882 0.000000 16 O 4.322616 3.908408 4.698405 4.838113 1.427416 17 H 5.530741 4.724382 5.985542 5.921462 3.945806 18 H 5.980420 5.908295 5.526553 4.729474 3.541634 19 O 4.694865 5.231461 4.036747 3.655242 1.417794 16 17 18 19 16 O 0.000000 17 H 3.230708 0.000000 18 H 3.782424 2.467315 0.000000 19 O 2.599588 5.286326 4.599327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716668 1.0537257 0.9078187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5474435054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000196 -0.000016 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170072689252E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.21D-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=7.49D-05 Max=8.16D-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=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-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 -0.000052187 -0.000317604 0.000602731 2 6 0.004143358 -0.000777396 0.003896209 3 6 0.005862054 -0.001843117 0.003664107 4 6 0.000538406 -0.000552459 0.000443422 5 6 0.002091775 -0.000906100 0.001554965 6 1 0.000824774 -0.000215250 0.000509867 7 1 0.000479035 -0.000057081 0.000412497 8 6 0.001716428 -0.000794594 0.001361944 9 6 -0.000255704 0.000110366 -0.000880709 10 6 -0.000578271 0.000798304 -0.000461390 11 1 -0.000329825 0.000130947 -0.000228808 12 1 0.000021661 0.000090685 -0.000009943 13 1 -0.000195144 0.000051322 -0.000223185 14 1 -0.000008693 0.000028393 -0.000080811 15 16 -0.005202106 0.002289838 -0.006101277 16 8 -0.006976853 0.000711030 -0.004930753 17 1 -0.000135074 -0.000003130 -0.000034291 18 1 -0.000152977 -0.000031424 -0.000099347 19 8 -0.001790658 0.001287270 0.000604771 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976853 RMS 0.002096214 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # 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 -0.175239 -1.273370 1.621368 2 6 0 -0.114866 0.081141 1.585594 3 6 0 1.123425 -1.451116 -0.420483 4 6 0 0.461727 -2.066374 0.589826 5 6 0 1.501352 -0.023145 -0.346192 6 1 0 1.457185 -1.998701 -1.302590 7 1 0 -0.666048 0.696702 2.297828 8 6 0 0.850731 0.786965 0.718790 9 6 0 1.160061 2.071418 0.958831 10 6 0 2.442075 0.463418 -1.170774 11 1 0 2.794571 1.484376 -1.143094 12 1 0 2.922439 -0.128663 -1.936494 13 1 0 1.886586 2.629563 0.386196 14 1 0 0.699686 2.657303 1.741197 15 16 0 -1.615195 0.142587 -0.476736 16 8 0 -0.890712 -0.783197 -1.282321 17 1 0 0.301080 -3.141441 0.598668 18 1 0 -0.768819 -1.799178 2.369097 19 8 0 -1.862930 1.531613 -0.608008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.426371 2.811676 0.000000 4 C 1.448675 2.436357 1.355400 0.000000 5 C 2.871465 2.520880 1.479003 2.476234 0.000000 6 H 3.426433 3.890847 1.090577 2.139334 2.195329 7 H 2.140018 1.090868 3.899301 3.438566 3.493801 8 C 2.472295 1.477131 2.526126 2.882620 1.487875 9 C 3.661910 2.445296 3.783132 4.212500 2.491336 10 C 4.202716 3.779107 2.442789 3.663515 1.342251 11 H 4.905831 4.228431 3.454274 4.588354 2.140113 12 H 4.854312 4.655572 2.698819 4.023943 2.135341 13 H 4.583630 3.455261 4.229077 4.911570 2.778787 14 H 4.028653 2.706348 4.661708 4.867792 3.490654 15 S 2.912121 2.551071 3.169084 3.214136 3.123679 16 O 3.030442 3.094180 2.290334 2.642076 2.678803 17 H 2.182311 3.395890 2.138252 1.087040 3.472346 18 H 1.089913 2.139423 3.388730 2.179781 3.959895 19 O 3.960599 3.157766 4.224944 4.447960 3.715402 6 7 8 9 10 6 H 0.000000 7 H 4.973562 0.000000 8 C 3.494810 2.191376 0.000000 9 C 4.665637 2.649043 1.342804 0.000000 10 C 2.655074 4.663266 2.491487 2.960479 0.000000 11 H 3.734417 4.943304 2.780558 2.726597 1.080451 12 H 2.458831 5.611413 3.490112 4.040945 1.080573 13 H 4.945424 3.729106 2.139809 1.080406 2.724868 14 H 5.613984 2.453370 2.136889 1.080418 4.040869 15 S 3.834927 2.984313 2.815190 3.671958 4.128688 16 O 2.643951 3.880469 3.082609 4.168603 3.560051 17 H 2.501443 4.307415 3.968491 5.295419 4.550802 18 H 4.298394 2.499011 3.469091 4.548729 5.287710 19 O 4.895786 3.251689 3.111085 3.447440 4.471109 11 12 13 14 15 11 H 0.000000 12 H 1.802146 0.000000 13 H 2.115329 3.751759 0.000000 14 H 3.752791 5.121294 1.801536 0.000000 15 S 4.657302 4.774369 4.380887 4.074518 0.000000 16 O 4.329270 3.923835 4.705769 4.848512 1.425103 17 H 5.536192 4.730265 5.988612 5.923655 3.951385 18 H 5.984560 5.912201 5.531439 4.734024 3.547615 19 O 4.688375 5.236521 4.031477 3.654168 1.417038 16 17 18 19 16 O 0.000000 17 H 3.243425 0.000000 18 H 3.792088 2.465923 0.000000 19 O 2.599664 5.289276 4.599391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678623 1.0462794 0.9029624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0679506748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474966558670E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=2.26D-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=2.17D-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=8.88D-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 -0.000000110 -0.000339137 0.000557379 2 6 0.003844115 -0.000785634 0.003526133 3 6 0.005298307 -0.001641653 0.003438114 4 6 0.000533174 -0.000517092 0.000483984 5 6 0.002121405 -0.000854747 0.001572665 6 1 0.000764047 -0.000192389 0.000500351 7 1 0.000461148 -0.000064048 0.000387673 8 6 0.001781042 -0.000769914 0.001411447 9 6 -0.000252958 0.000109447 -0.000866421 10 6 -0.000586142 0.000744854 -0.000460917 11 1 -0.000314595 0.000116024 -0.000213068 12 1 0.000003298 0.000091361 -0.000025516 13 1 -0.000188149 0.000044750 -0.000214146 14 1 -0.000019859 0.000033466 -0.000090524 15 16 -0.004957399 0.002221326 -0.005868133 16 8 -0.006496201 0.000586552 -0.004653813 17 1 -0.000103939 -0.000006926 -0.000024966 18 1 -0.000131949 -0.000026490 -0.000083010 19 8 -0.001755234 0.001250252 0.000622767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496201 RMS 0.001972353 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # 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 -0.175239 -1.274449 1.623431 2 6 0 -0.101562 0.078320 1.597646 3 6 0 1.141548 -1.456644 -0.408450 4 6 0 0.463728 -2.068232 0.591461 5 6 0 1.508694 -0.026182 -0.340437 6 1 0 1.488645 -2.007234 -1.283583 7 1 0 -0.647467 0.694177 2.313709 8 6 0 0.857100 0.784121 0.723796 9 6 0 1.159167 2.071915 0.955850 10 6 0 2.440109 0.465955 -1.172535 11 1 0 2.782318 1.490544 -1.151922 12 1 0 2.922254 -0.124955 -1.938005 13 1 0 1.879401 2.631887 0.376996 14 1 0 0.698565 2.658920 1.737258 15 16 0 -1.621647 0.145455 -0.484481 16 8 0 -0.907611 -0.781654 -1.294365 17 1 0 0.296952 -3.142553 0.597906 18 1 0 -0.774457 -1.800696 2.366236 19 8 0 -1.867582 1.534934 -0.606333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355019 0.000000 3 C 2.428099 2.815290 0.000000 4 C 1.450287 2.437139 1.353995 0.000000 5 C 2.872382 2.521906 1.478392 2.475955 0.000000 6 H 3.428734 3.896123 1.090635 2.137748 2.194195 7 H 2.138918 1.090888 3.903428 3.439738 3.494630 8 C 2.472403 1.476754 2.526642 2.882390 1.487871 9 C 3.663939 2.444537 3.783167 4.213933 2.490891 10 C 4.205529 3.779452 2.442637 3.666043 1.342431 11 H 4.908657 4.227442 3.454098 4.591310 2.140346 12 H 4.857945 4.656782 2.698861 4.027267 2.135447 13 H 4.586350 3.454694 4.228172 4.913374 2.778033 14 H 4.030866 2.705401 4.662421 4.869699 3.490401 15 S 2.924297 2.578841 3.194957 3.225965 3.138351 16 O 3.048401 3.122979 2.332275 2.663117 2.705410 17 H 2.182769 3.395926 2.137377 1.087208 3.472833 18 H 1.089843 2.138742 3.389444 2.180483 3.960777 19 O 3.965918 3.177747 4.247771 4.455617 3.729213 6 7 8 9 10 6 H 0.000000 7 H 4.980071 0.000000 8 C 3.495724 2.190806 0.000000 9 C 4.665091 2.646860 1.342947 0.000000 10 C 2.652222 4.662521 2.490626 2.958030 0.000000 11 H 3.731672 4.940467 2.779176 2.723107 1.080423 12 H 2.454889 5.611681 3.489480 4.038454 1.080548 13 H 4.942839 3.727015 2.140003 1.080453 2.721526 14 H 5.614508 2.450370 2.137080 1.080429 4.038436 15 S 3.866077 3.013302 2.830551 3.676783 4.132070 16 O 2.691506 3.906910 3.104646 4.180657 3.574716 17 H 2.499816 4.307714 3.968423 5.297378 4.555097 18 H 4.299473 2.498655 3.469995 4.552494 5.290940 19 O 4.926447 3.274476 3.123596 3.448185 4.474316 11 12 13 14 15 11 H 0.000000 12 H 1.802039 0.000000 13 H 2.110809 3.747927 0.000000 14 H 3.748932 5.118820 1.801504 0.000000 15 S 4.652918 4.778378 4.379706 4.078851 0.000000 16 O 4.335752 3.938704 4.713082 4.858816 1.423127 17 H 5.541166 4.735922 5.991419 5.925918 3.957724 18 H 5.988350 5.916103 5.536048 4.738521 3.554128 19 O 4.682009 5.241290 4.026180 3.652516 1.416328 16 17 18 19 16 O 0.000000 17 H 3.256609 0.000000 18 H 3.802128 2.464851 0.000000 19 O 2.600291 5.292852 4.599730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641297 1.0387842 0.8980188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5881423573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000204 -0.000014 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668946409689E-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=7.15D-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=3.31D-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 0.000057336 -0.000339097 0.000514103 2 6 0.003526521 -0.000771216 0.003166281 3 6 0.004773558 -0.001458796 0.003196766 4 6 0.000546655 -0.000477515 0.000508692 5 6 0.002096205 -0.000793939 0.001548416 6 1 0.000696307 -0.000169220 0.000480120 7 1 0.000433629 -0.000067989 0.000356996 8 6 0.001788718 -0.000725860 0.001415392 9 6 -0.000245858 0.000098373 -0.000822262 10 6 -0.000579796 0.000665558 -0.000444164 11 1 -0.000293994 0.000099088 -0.000195015 12 1 -0.000012592 0.000087125 -0.000036719 13 1 -0.000177118 0.000037398 -0.000199520 14 1 -0.000029134 0.000035465 -0.000095427 15 16 -0.004675888 0.002124444 -0.005573825 16 8 -0.006022476 0.000499420 -0.004355080 17 1 -0.000077172 -0.000008989 -0.000016728 18 1 -0.000112339 -0.000021829 -0.000070133 19 8 -0.001692563 0.001187578 0.000622107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022476 RMS 0.001840776 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74548 # 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 -0.174994 -1.275648 1.625474 2 6 0 -0.088438 0.075407 1.609284 3 6 0 1.159165 -1.461902 -0.396440 4 6 0 0.465929 -2.070089 0.593371 5 6 0 1.516437 -0.029230 -0.334365 6 1 0 1.519668 -2.015544 -1.264270 7 1 0 -0.628800 0.691386 2.329459 8 6 0 0.863904 0.781221 0.729149 9 6 0 1.158245 2.072410 0.952852 10 6 0 2.438049 0.468361 -1.174358 11 1 0 2.770095 1.496385 -1.160644 12 1 0 2.921425 -0.121222 -1.940038 13 1 0 1.872205 2.634085 0.367826 14 1 0 0.696990 2.660713 1.732907 15 16 0 -1.628203 0.148406 -0.492375 16 8 0 -0.924494 -0.780223 -1.306519 17 1 0 0.293681 -3.143708 0.597443 18 1 0 -0.779622 -1.802094 2.363643 19 8 0 -1.872395 1.538318 -0.604549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353922 0.000000 3 C 2.429569 2.818291 0.000000 4 C 1.451605 2.437736 1.352846 0.000000 5 C 2.873232 2.522765 1.477852 2.475756 0.000000 6 H 3.430735 3.900692 1.090693 2.136392 2.193212 7 H 2.137933 1.090904 3.906916 3.440666 3.495323 8 C 2.472532 1.476403 2.527000 2.882150 1.487848 9 C 3.665984 2.444001 3.783114 4.215309 2.490406 10 C 4.208161 3.779711 2.442666 3.668495 1.342592 11 H 4.911229 4.226451 3.454065 4.594071 2.140536 12 H 4.861418 4.657857 2.699200 4.030596 2.135566 13 H 4.588977 3.454297 4.227249 4.915052 2.777209 14 H 4.033216 2.704808 4.663012 4.871593 3.490114 15 S 2.936840 2.606372 3.220515 3.238202 3.153614 16 O 3.066558 3.151666 2.373725 2.684514 2.732621 17 H 2.183152 3.395960 2.136665 1.087356 3.473237 18 H 1.089777 2.138178 3.390086 2.181074 3.961588 19 O 3.971470 3.197447 4.270245 4.463561 3.743580 6 7 8 9 10 6 H 0.000000 7 H 4.985807 0.000000 8 C 3.496518 2.190257 0.000000 9 C 4.664507 2.644958 1.343075 0.000000 10 C 2.649772 4.661763 2.489810 2.955655 0.000000 11 H 3.729337 4.937745 2.777830 2.719693 1.080405 12 H 2.451539 5.611866 3.488891 4.036043 1.080522 13 H 4.940351 3.725198 2.140170 1.080496 2.718248 14 H 5.614913 2.447824 2.137260 1.080435 4.036072 15 S 3.897126 3.042430 2.846607 3.681680 4.135442 16 O 2.738929 3.933625 3.127366 4.192860 3.589307 17 H 2.498354 4.307992 3.968320 5.299215 4.559017 18 H 4.300471 2.498272 3.470773 4.556034 5.293942 19 O 4.956941 3.297306 3.136762 3.448990 4.477658 11 12 13 14 15 11 H 0.000000 12 H 1.801946 0.000000 13 H 2.106369 3.744171 0.000000 14 H 3.745138 5.116424 1.801467 0.000000 15 S 4.648511 4.782002 4.378516 4.082902 0.000000 16 O 4.342143 3.953065 4.720429 4.869020 1.421403 17 H 5.545625 4.741231 5.993943 5.928173 3.964764 18 H 5.991749 5.919861 5.540321 4.742875 3.561092 19 O 4.675865 5.245791 4.020976 3.650371 1.415652 16 17 18 19 16 O 0.000000 17 H 3.270335 0.000000 18 H 3.812519 2.464015 0.000000 19 O 2.601329 5.296984 4.600290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604975 1.0312352 0.8929989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1089167007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172882576510E-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 0.000118521 -0.000324780 0.000475517 2 6 0.003207270 -0.000739580 0.002826415 3 6 0.004296325 -0.001295348 0.002952404 4 6 0.000575031 -0.000436514 0.000524250 5 6 0.002029815 -0.000728467 0.001492308 6 1 0.000627679 -0.000147297 0.000453218 7 1 0.000400485 -0.000069315 0.000323736 8 6 0.001751139 -0.000669660 0.001382517 9 6 -0.000233176 0.000079650 -0.000755116 10 6 -0.000558911 0.000570676 -0.000414505 11 1 -0.000270501 0.000081612 -0.000176450 12 1 -0.000024703 0.000079160 -0.000043188 13 1 -0.000163563 0.000030117 -0.000181298 14 1 -0.000035831 0.000034633 -0.000095709 15 16 -0.004385136 0.002009802 -0.005241484 16 8 -0.005575192 0.000441872 -0.004059673 17 1 -0.000053693 -0.000009997 -0.000008997 18 1 -0.000093908 -0.000017643 -0.000059552 19 8 -0.001611653 0.001111078 0.000605606 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575192 RMS 0.001708390 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05060 # 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 -0.174454 -1.276919 1.627519 2 6 0 -0.075528 0.072436 1.620518 3 6 0 1.176370 -1.466932 -0.384458 4 6 0 0.468428 -2.071937 0.595551 5 6 0 1.524494 -0.032269 -0.328048 6 1 0 1.550120 -2.023598 -1.244785 7 1 0 -0.610254 0.688381 2.344934 8 6 0 0.871047 0.778304 0.734763 9 6 0 1.157316 2.072874 0.949917 10 6 0 2.435941 0.470565 -1.176200 11 1 0 2.758015 1.501813 -1.169224 12 1 0 2.920046 -0.117621 -1.942456 13 1 0 1.865089 2.636129 0.358853 14 1 0 0.695019 2.662582 1.728295 15 16 0 -1.634868 0.151426 -0.500389 16 8 0 -0.941442 -0.778836 -1.318816 17 1 0 0.291274 -3.144897 0.597318 18 1 0 -0.784291 -1.803383 2.361287 19 8 0 -1.877343 1.541742 -0.602685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352995 0.000000 3 C 2.430819 2.820786 0.000000 4 C 1.452690 2.438193 1.351899 0.000000 5 C 2.873991 2.523478 1.477373 2.475593 0.000000 6 H 3.432465 3.904620 1.090747 2.135237 2.192364 7 H 2.137057 1.090916 3.909857 3.441403 3.495900 8 C 2.472656 1.476081 2.527244 2.881902 1.487813 9 C 3.667952 2.443637 3.783007 4.216586 2.489907 10 C 4.210547 3.779896 2.442800 3.670767 1.342736 11 H 4.913502 4.225488 3.454115 4.596557 2.140691 12 H 4.864630 4.658795 2.699705 4.033766 2.135688 13 H 4.591427 3.454029 4.226341 4.916562 2.776362 14 H 4.035568 2.704480 4.663509 4.873410 3.489813 15 S 2.949741 2.633633 3.245856 3.250890 3.169388 16 O 3.085004 3.180276 2.414876 2.706408 2.760403 17 H 2.183474 3.395986 2.136081 1.087487 3.473555 18 H 1.089715 2.137704 3.390650 2.181570 3.962304 19 O 3.977247 3.216835 4.292425 4.471811 3.758382 6 7 8 9 10 6 H 0.000000 7 H 4.990805 0.000000 8 C 3.497200 2.189747 0.000000 9 C 4.663914 2.643331 1.343187 0.000000 10 C 2.647685 4.661023 2.489051 2.953413 0.000000 11 H 3.727365 4.935202 2.776559 2.716451 1.080395 12 H 2.448712 5.611985 3.488349 4.033770 1.080495 13 H 4.938008 3.723649 2.140314 1.080535 2.715130 14 H 5.615220 2.445701 2.137427 1.080438 4.033837 15 S 3.927978 3.071484 2.863248 3.686685 4.138848 16 O 2.786179 3.960489 3.150712 4.205257 3.603895 17 H 2.497068 4.308241 3.968190 5.300895 4.562513 18 H 4.301363 2.497888 3.471430 4.559294 5.296654 19 O 4.987129 3.319970 3.150437 3.449903 4.481156 11 12 13 14 15 11 H 0.000000 12 H 1.801862 0.000000 13 H 2.102144 3.740601 0.000000 14 H 3.741517 5.114165 1.801426 0.000000 15 S 4.644170 4.785310 4.377414 4.086724 0.000000 16 O 4.348531 3.967016 4.727915 4.879164 1.419877 17 H 5.549540 4.746082 5.996168 5.930340 3.972497 18 H 5.994728 5.923353 5.544206 4.746986 3.568465 19 O 4.670023 5.250087 4.015973 3.647848 1.415005 16 17 18 19 16 O 0.000000 17 H 3.284723 0.000000 18 H 3.823291 2.463349 0.000000 19 O 2.602660 5.301650 4.601060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569861 1.0236202 0.8879069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6304890601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270582060449E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=6.39D-03 Max=1.26D-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=7.76D-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=2.86D-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 0.000181635 -0.000302622 0.000443414 2 6 0.002896103 -0.000695816 0.002509975 3 6 0.003865929 -0.001149595 0.002712181 4 6 0.000613947 -0.000396530 0.000535784 5 6 0.001933957 -0.000661645 0.001413215 6 1 0.000561574 -0.000127287 0.000422592 7 1 0.000364483 -0.000068474 0.000289921 8 6 0.001679666 -0.000607265 0.001321548 9 6 -0.000213944 0.000056026 -0.000671983 10 6 -0.000524182 0.000469285 -0.000375183 11 1 -0.000245765 0.000064609 -0.000158323 12 1 -0.000032579 0.000068788 -0.000045326 13 1 -0.000148513 0.000023384 -0.000161080 14 1 -0.000039726 0.000031564 -0.000092021 15 16 -0.004101326 0.001884669 -0.004889267 16 8 -0.005162821 0.000406913 -0.003780235 17 1 -0.000032625 -0.000010512 -0.000001348 18 1 -0.000076449 -0.000014079 -0.000050329 19 8 -0.001519365 0.001028587 0.000576467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162821 RMS 0.001579309 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35571 # 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 -0.173564 -1.278230 1.629597 2 6 0 -0.062869 0.069438 1.631348 3 6 0 1.193230 -1.471764 -0.372516 4 6 0 0.471317 -2.073773 0.598017 5 6 0 1.532785 -0.035281 -0.321556 6 1 0 1.579918 -2.031380 -1.225240 7 1 0 -0.592009 0.685214 2.360007 8 6 0 0.878438 0.775403 0.740556 9 6 0 1.156413 2.073275 0.947123 10 6 0 2.433839 0.472510 -1.178017 11 1 0 2.746179 1.506765 -1.177634 12 1 0 2.918247 -0.114289 -1.945109 13 1 0 1.858144 2.638004 0.350225 14 1 0 0.692735 2.664430 1.723581 15 16 0 -1.641658 0.154502 -0.508496 16 8 0 -0.958533 -0.777436 -1.331301 17 1 0 0.289781 -3.146120 0.597591 18 1 0 -0.788412 -1.804574 2.359171 19 8 0 -1.882404 1.545189 -0.600771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.431880 2.822864 0.000000 4 C 1.453588 2.438541 1.351113 0.000000 5 C 2.874639 2.524066 1.476949 2.475435 0.000000 6 H 3.433952 3.907976 1.090795 2.134258 2.191637 7 H 2.136284 1.090924 3.912329 3.441988 3.496376 8 C 2.472754 1.475789 2.527407 2.881644 1.487771 9 C 3.669768 2.443394 3.782870 4.217729 2.489420 10 C 4.212641 3.780020 2.442979 3.672785 1.342861 11 H 4.915449 4.224575 3.454200 4.598716 2.140818 12 H 4.867502 4.659597 2.700272 4.036649 2.135807 13 H 4.593639 3.453852 4.225477 4.917879 2.775536 14 H 4.037806 2.704335 4.663928 4.875089 3.489514 15 S 2.963016 2.660591 3.271059 3.264085 3.185601 16 O 3.103850 3.208846 2.455900 2.728961 2.788735 17 H 2.183744 3.396002 2.135602 1.087604 3.473789 18 H 1.089658 2.137302 3.391133 2.181983 3.962909 19 O 3.983262 3.235878 4.314352 4.480400 3.773508 6 7 8 9 10 6 H 0.000000 7 H 4.995112 0.000000 8 C 3.497779 2.189285 0.000000 9 C 4.663336 2.641957 1.343284 0.000000 10 C 2.645917 4.660324 2.488361 2.951353 0.000000 11 H 3.725708 4.932884 2.775392 2.713463 1.080389 12 H 2.446339 5.612052 3.487860 4.031687 1.080469 13 H 4.935853 3.722346 2.140435 1.080570 2.712253 14 H 5.615449 2.443952 2.137579 1.080439 4.031777 15 S 3.958580 3.100279 2.880370 3.691845 4.142351 16 O 2.833259 3.987410 3.174643 4.217910 3.618570 17 H 2.495959 4.308455 3.968035 5.302387 4.565551 18 H 4.302142 2.497522 3.471971 4.562229 5.299029 19 O 5.016920 3.342287 3.164487 3.450980 4.484843 11 12 13 14 15 11 H 0.000000 12 H 1.801788 0.000000 13 H 2.098252 3.737311 0.000000 14 H 3.738163 5.112090 1.801383 0.000000 15 S 4.639986 4.788407 4.376505 4.090391 0.000000 16 O 4.355006 3.980697 4.735655 4.889318 1.418512 17 H 5.552896 4.750385 5.998087 5.932345 3.980954 18 H 5.997273 5.926484 5.547668 4.750765 3.576245 19 O 4.664550 5.254271 4.011277 3.645087 1.414384 16 17 18 19 16 O 0.000000 17 H 3.299936 0.000000 18 H 3.834519 2.462805 0.000000 19 O 2.604188 5.306868 4.602064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536099 1.0159229 0.8827416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1526236130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360304690406E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-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=5.91D-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=3.15D-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 0.000244818 -0.000277677 0.000418755 2 6 0.002598550 -0.000644244 0.002217568 3 6 0.003478093 -0.001019184 0.002480090 4 6 0.000659169 -0.000359524 0.000546680 5 6 0.001818301 -0.000595825 0.001318758 6 1 0.000499655 -0.000109374 0.000390205 7 1 0.000327464 -0.000065886 0.000256770 8 6 0.001584430 -0.000543278 0.001240584 9 6 -0.000187732 0.000030102 -0.000579409 10 6 -0.000477287 0.000368732 -0.000329170 11 1 -0.000220815 0.000048767 -0.000141034 12 1 -0.000036380 0.000057254 -0.000043961 13 1 -0.000132624 0.000017419 -0.000140115 14 1 -0.000040927 0.000027003 -0.000085261 15 16 -0.003833086 0.001754227 -0.004531368 16 8 -0.004787352 0.000388577 -0.003521655 17 1 -0.000013423 -0.000010943 0.000006426 18 1 -0.000059884 -0.000011240 -0.000041809 19 8 -0.001420969 0.000945094 0.000537945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787352 RMS 0.001455988 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66082 # 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 -0.172270 -1.279560 1.631744 2 6 0 -0.050498 0.066441 1.641763 3 6 0 1.209791 -1.476418 -0.360630 4 6 0 0.474687 -2.075600 0.600794 5 6 0 1.541235 -0.038251 -0.314957 6 1 0 1.608998 -2.038877 -1.205731 7 1 0 -0.574230 0.681937 2.374558 8 6 0 0.885990 0.772546 0.746450 9 6 0 1.155578 2.073588 0.944541 10 6 0 2.431807 0.474153 -1.179764 11 1 0 2.734681 1.511198 -1.185841 12 1 0 2.916181 -0.111333 -1.947845 13 1 0 1.851463 2.639695 0.342077 14 1 0 0.690245 2.666169 1.718919 15 16 0 -1.648593 0.157622 -0.516674 16 8 0 -0.975844 -0.775972 -1.344020 17 1 0 0.289280 -3.147387 0.598347 18 1 0 -0.791914 -1.805685 2.357327 19 8 0 -1.887558 1.548647 -0.598838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351535 0.000000 3 C 2.432777 2.824592 0.000000 4 C 1.454336 2.438806 1.350456 0.000000 5 C 2.875169 2.524545 1.476572 2.475260 0.000000 6 H 3.435222 3.910820 1.090835 2.133434 2.191021 7 H 2.135606 1.090926 3.914395 3.442452 3.496764 8 C 2.472812 1.475526 2.527512 2.881375 1.487725 9 C 3.671380 2.443231 3.782718 4.218713 2.488963 10 C 4.214416 3.780090 2.443160 3.674499 1.342969 11 H 4.917060 4.223729 3.454289 4.600516 2.140921 12 H 4.869985 4.660266 2.700829 4.039158 2.135917 13 H 4.595574 3.453734 4.224681 4.918989 2.774767 14 H 4.039840 2.704300 4.664277 4.876581 3.489230 15 S 2.976697 2.687205 3.296180 3.277855 3.202196 16 O 3.123220 3.237410 2.496934 2.752339 2.817603 17 H 2.183969 3.396007 2.135208 1.087709 3.473937 18 H 1.089603 2.136957 3.391538 2.182324 3.963396 19 O 3.989544 3.254538 4.336051 4.489374 3.788859 6 7 8 9 10 6 H 0.000000 7 H 4.998778 0.000000 8 C 3.498264 2.188878 0.000000 9 C 4.662792 2.640810 1.343365 0.000000 10 C 2.644429 4.659682 2.487748 2.949513 0.000000 11 H 3.724324 4.930822 2.774349 2.710789 1.080385 12 H 2.444358 5.612078 3.487427 4.029827 1.080445 13 H 4.933917 3.721261 2.140538 1.080600 2.709681 14 H 5.615616 2.442526 2.137713 1.080438 4.029930 15 S 3.988898 3.128640 2.897883 3.697222 4.146027 16 O 2.880184 4.014301 3.199125 4.230894 3.633438 17 H 2.495024 4.308631 3.967855 5.303669 4.568112 18 H 4.302806 2.497188 3.472400 4.564806 5.301042 19 O 5.046241 3.364090 3.178789 3.452283 4.488755 11 12 13 14 15 11 H 0.000000 12 H 1.801721 0.000000 13 H 2.094782 3.734371 0.000000 14 H 3.735145 5.110232 1.801339 0.000000 15 S 4.636059 4.791425 4.375904 4.094001 0.000000 16 O 4.361669 3.994272 4.743772 4.899569 1.417283 17 H 5.555693 4.754085 5.999701 5.934129 3.990202 18 H 5.999385 5.929191 5.550683 4.754139 3.584460 19 O 4.659513 5.258447 4.006992 3.642240 1.413791 16 17 18 19 16 O 0.000000 17 H 3.316163 0.000000 18 H 3.846311 2.462348 0.000000 19 O 2.605834 5.312685 4.603356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503776 1.0081263 0.8774981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6748267633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442477667451E-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=2.00D-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=7.90D-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 0.000306273 -0.000253559 0.000401678 2 6 0.002317710 -0.000588304 0.001948770 3 6 0.003127698 -0.000901866 0.002258194 4 6 0.000706763 -0.000326862 0.000558739 5 6 0.001690590 -0.000532717 0.001215367 6 1 0.000442585 -0.000093518 0.000357280 7 1 0.000290644 -0.000061923 0.000225029 8 6 0.001474005 -0.000481052 0.001146782 9 6 -0.000154760 0.000004105 -0.000483143 10 6 -0.000420649 0.000274470 -0.000279118 11 1 -0.000196288 0.000034541 -0.000124683 12 1 -0.000036649 0.000045595 -0.000040061 13 1 -0.000116330 0.000012283 -0.000119358 14 1 -0.000039754 0.000021680 -0.000076399 15 16 -0.003584207 0.001622332 -0.004178657 16 8 -0.004447016 0.000381867 -0.003284287 17 1 0.000004163 -0.000011542 0.000014374 18 1 -0.000044255 -0.000009180 -0.000033608 19 8 -0.001320522 0.000863649 0.000493102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447016 RMS 0.001339850 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464955 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96593 # 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 -0.170518 -1.280900 1.634004 2 6 0 -0.038459 0.063471 1.651745 3 6 0 1.226075 -1.480906 -0.348823 4 6 0 0.478620 -2.077425 0.603920 5 6 0 1.549776 -0.041164 -0.308315 6 1 0 1.637297 -2.046078 -1.186358 7 1 0 -0.557074 0.678603 2.388471 8 6 0 0.893626 0.769754 0.752374 9 6 0 1.154864 2.073792 0.942236 10 6 0 2.429909 0.475467 -1.181395 11 1 0 2.723617 1.515086 -1.193803 12 1 0 2.914008 -0.108830 -1.950525 13 1 0 1.845149 2.641191 0.334524 14 1 0 0.687664 2.667727 1.714448 15 16 0 -1.655696 0.160773 -0.524901 16 8 0 -0.993440 -0.774400 -1.357017 17 1 0 0.289867 -3.148718 0.599676 18 1 0 -0.794719 -1.806739 2.355802 19 8 0 -1.892786 1.552109 -0.596914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350958 0.000000 3 C 2.433532 2.826025 0.000000 4 C 1.454959 2.439005 1.349905 0.000000 5 C 2.875580 2.524931 1.476238 2.475056 0.000000 6 H 3.436297 3.913207 1.090866 2.132748 2.190502 7 H 2.135017 1.090923 3.916105 3.442815 3.497075 8 C 2.472824 1.475292 2.527574 2.881093 1.487677 9 C 3.672756 2.443115 3.782562 4.219521 2.488548 10 C 4.215865 3.780115 2.443315 3.675886 1.343061 11 H 4.918338 4.222960 3.454358 4.601951 2.141006 12 H 4.872053 4.660805 2.701325 4.041246 2.136015 13 H 4.597213 3.453649 4.223967 4.919890 2.774080 14 H 4.041609 2.704318 4.664561 4.877852 3.488969 15 S 2.990827 2.713432 3.321252 3.292274 3.219121 16 O 3.143240 3.265986 2.538081 2.776709 2.846992 17 H 2.184154 3.395998 2.134885 1.087802 3.474004 18 H 1.089553 2.136659 3.391869 2.182602 3.963765 19 O 3.996141 3.272772 4.357524 4.498787 3.804345 6 7 8 9 10 6 H 0.000000 7 H 5.001855 0.000000 8 C 3.498663 2.188527 0.000000 9 C 4.662294 2.639863 1.343431 0.000000 10 C 2.643189 4.659107 2.487215 2.947914 0.000000 11 H 3.723175 4.929028 2.773444 2.708468 1.080382 12 H 2.442718 5.612072 3.487050 4.028212 1.080423 13 H 4.932218 3.720367 2.140624 1.080625 2.707456 14 H 5.615732 2.441371 2.137828 1.080438 4.028317 15 S 4.018896 3.156400 2.915705 3.702888 4.149963 16 O 2.926956 4.041079 3.224122 4.244287 3.648607 17 H 2.494254 4.308768 3.967652 5.304731 4.570198 18 H 4.303357 2.496892 3.472723 4.567008 5.302684 19 O 5.075025 3.385212 3.193234 3.453882 4.492935 11 12 13 14 15 11 H 0.000000 12 H 1.801661 0.000000 13 H 2.091793 3.731826 0.000000 14 H 3.732507 5.108611 1.801296 0.000000 15 S 4.632491 4.794505 4.375729 4.097663 0.000000 16 O 4.368626 4.007915 4.752385 4.910015 1.416174 17 H 5.557946 4.757159 6.001021 5.935654 4.000327 18 H 6.001075 5.931442 5.553247 4.757063 3.593165 19 O 4.654978 5.262722 4.003228 3.639467 1.413228 16 17 18 19 16 O 0.000000 17 H 3.333604 0.000000 18 H 3.858788 2.461952 0.000000 19 O 2.607532 5.319170 4.605013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472937 1.0002151 0.8721691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1965141141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517594110448E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-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=3.20D-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 0.000364311 -0.000232501 0.000391628 2 6 0.002055363 -0.000530654 0.001702972 3 6 0.002809988 -0.000795889 0.002047488 4 6 0.000753181 -0.000299251 0.000572413 5 6 0.001556887 -0.000473530 0.001108292 6 1 0.000390502 -0.000079592 0.000324559 7 1 0.000254863 -0.000056919 0.000195175 8 6 0.001355377 -0.000422842 0.001046193 9 6 -0.000115906 -0.000020214 -0.000387918 10 6 -0.000357136 0.000190134 -0.000227362 11 1 -0.000172586 0.000022209 -0.000109266 12 1 -0.000034124 0.000034588 -0.000034549 13 1 -0.000099950 0.000007958 -0.000099517 14 1 -0.000036642 0.000016216 -0.000066343 15 16 -0.003355486 0.001491913 -0.003839216 16 8 -0.004138018 0.000382667 -0.003066025 17 1 0.000020179 -0.000012415 0.000022377 18 1 -0.000029667 -0.000007895 -0.000025559 19 8 -0.001221134 0.000786018 0.000444656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138018 RMS 0.001231640 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616182 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27104 # 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 -0.168255 -1.282253 1.636424 2 6 0 -0.026798 0.060551 1.661269 3 6 0 1.242084 -1.485232 -0.337126 4 6 0 0.483189 -2.079262 0.607437 5 6 0 1.558345 -0.044008 -0.301688 6 1 0 1.664748 -2.052970 -1.167224 7 1 0 -0.540691 0.675265 2.401633 8 6 0 0.901273 0.767045 0.758263 9 6 0 1.154329 2.073867 0.940261 10 6 0 2.428216 0.476439 -1.182865 11 1 0 2.713083 1.518420 -1.201464 12 1 0 2.911884 -0.106823 -1.953024 13 1 0 1.839311 2.642479 0.327664 14 1 0 0.685119 2.669053 1.710288 15 16 0 -1.662989 0.163941 -0.533162 16 8 0 -1.011375 -0.772683 -1.370326 17 1 0 0.291639 -3.150137 0.601678 18 1 0 -0.796742 -1.807764 2.354660 19 8 0 -1.898072 1.555566 -0.595027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350462 0.000000 3 C 2.434164 2.827205 0.000000 4 C 1.455479 2.439149 1.349441 0.000000 5 C 2.875878 2.525235 1.475942 2.474818 0.000000 6 H 3.437201 3.915185 1.090888 2.132180 2.190070 7 H 2.134509 1.090916 3.917503 3.443093 3.497320 8 C 2.472787 1.475083 2.527603 2.880799 1.487630 9 C 3.673883 2.443022 3.782407 4.220152 2.488184 10 C 4.216996 3.780100 2.443428 3.676944 1.343136 11 H 4.919297 4.222271 3.454395 4.603027 2.141074 12 H 4.873708 4.661221 2.701735 4.042899 2.136101 13 H 4.598553 3.453581 4.223343 4.920587 2.773488 14 H 4.043083 2.704350 4.664782 4.878888 3.488734 15 S 3.005464 2.739222 3.346289 3.307417 3.236327 16 O 3.164026 3.294577 2.579400 2.802216 2.876876 17 H 2.184306 3.395975 2.134621 1.087887 3.473996 18 H 1.089505 2.136400 3.392131 2.182825 3.964020 19 O 4.003106 3.290533 4.378760 4.508691 3.819883 6 7 8 9 10 6 H 0.000000 7 H 5.004395 0.000000 8 C 3.498982 2.188230 0.000000 9 C 4.661846 2.639089 1.343483 0.000000 10 C 2.642166 4.658602 2.486762 2.946562 0.000000 11 H 3.722231 4.927500 2.772679 2.706514 1.080379 12 H 2.441376 5.612039 3.486729 4.026848 1.080405 13 H 4.930761 3.719635 2.140697 1.080645 2.705594 14 H 5.615804 2.440442 2.137922 1.080438 4.026944 15 S 4.048526 3.183399 2.933761 3.708918 4.154242 16 O 2.973553 4.067650 3.249596 4.258161 3.664183 17 H 2.493636 4.308864 3.967427 5.305571 4.571828 18 H 4.303804 2.496639 3.472950 4.568837 5.303964 19 O 5.103198 3.405494 3.207724 3.455850 4.497426 11 12 13 14 15 11 H 0.000000 12 H 1.801605 0.000000 13 H 2.089311 3.729694 0.000000 14 H 3.730267 5.107233 1.801254 0.000000 15 S 4.629389 4.797790 4.376103 4.101495 0.000000 16 O 4.375987 4.021800 4.761609 4.920754 1.415172 17 H 5.559688 4.759616 6.002063 5.936902 4.011427 18 H 6.002366 5.933233 5.555372 4.759519 3.602433 19 O 4.651011 5.267198 4.000097 3.636923 1.412696 16 17 18 19 16 O 0.000000 17 H 3.352452 0.000000 18 H 3.872078 2.461602 0.000000 19 O 2.609227 5.326404 4.607122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443590 0.9921782 0.8667471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7171509199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586180605217E-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=2.00D-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=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-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=7.61D-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 0.000417386 -0.000215561 0.000387500 2 6 0.001812634 -0.000473349 0.001479688 3 6 0.002521017 -0.000699933 0.001848447 4 6 0.000795274 -0.000276777 0.000587131 5 6 0.001421865 -0.000419046 0.001001669 6 1 0.000343315 -0.000067476 0.000292517 7 1 0.000220756 -0.000051201 0.000167533 8 6 0.001234074 -0.000370003 0.000943740 9 6 -0.000072618 -0.000041615 -0.000297385 10 6 -0.000289783 0.000117740 -0.000175941 11 1 -0.000149988 0.000011903 -0.000094772 12 1 -0.000029592 0.000024749 -0.000028207 13 1 -0.000083781 0.000004388 -0.000081097 14 1 -0.000032067 0.000011074 -0.000055862 15 16 -0.003146028 0.001365245 -0.003518748 16 8 -0.003855621 0.000387633 -0.002863674 17 1 0.000034537 -0.000013549 0.000030220 18 1 -0.000016253 -0.000007326 -0.000017646 19 8 -0.001125128 0.000713102 0.000394886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855621 RMS 0.001131631 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57614 # 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 -0.165437 -1.283626 1.639051 2 6 0 -0.015561 0.057699 1.670310 3 6 0 1.257800 -1.489397 -0.325576 4 6 0 0.488453 -2.081127 0.611384 5 6 0 1.566881 -0.046770 -0.295130 6 1 0 1.691272 -2.059538 -1.148440 7 1 0 -0.525220 0.671975 2.413942 8 6 0 0.908869 0.764429 0.764059 9 6 0 1.154037 2.073803 0.938658 10 6 0 2.426792 0.477072 -1.184132 11 1 0 2.703175 1.521207 -1.208759 12 1 0 2.909958 -0.105326 -1.955237 13 1 0 1.834059 2.643545 0.321577 14 1 0 0.682735 2.670111 1.706538 15 16 0 -1.670492 0.167116 -0.541444 16 8 0 -1.029681 -0.770794 -1.383963 17 1 0 0.294684 -3.151672 0.604444 18 1 0 -0.797904 -1.808792 2.353972 19 8 0 -1.903406 1.559011 -0.593202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.434688 2.828165 0.000000 4 C 1.455912 2.439249 1.349049 0.000000 5 C 2.876073 2.525469 1.475680 2.474546 0.000000 6 H 3.437952 3.916801 1.090900 2.131717 2.189713 7 H 2.134075 1.090905 3.918628 3.443300 3.497506 8 C 2.472706 1.474900 2.527605 2.880494 1.487584 9 C 3.674764 2.442938 3.782254 4.220610 2.487871 10 C 4.217828 3.780053 2.443493 3.677691 1.343198 11 H 4.919964 4.221660 3.454396 4.603772 2.141129 12 H 4.874972 4.661527 2.702050 4.044133 2.136174 13 H 4.599608 3.453516 4.222806 4.921094 2.772997 14 H 4.044254 2.704371 4.664943 4.879689 3.488529 15 S 3.020663 2.764530 3.371279 3.323349 3.253768 16 O 3.185676 3.323166 2.620905 2.828978 2.907216 17 H 2.184426 3.395937 2.134406 1.087962 3.473922 18 H 1.089461 2.136175 3.392331 2.183002 3.964173 19 O 4.010496 3.307777 4.399731 4.519139 3.835397 6 7 8 9 10 6 H 0.000000 7 H 5.006452 0.000000 8 C 3.499228 2.187984 0.000000 9 C 4.661449 2.638463 1.343522 0.000000 10 C 2.641335 4.658164 2.486385 2.945453 0.000000 11 H 3.721467 4.926224 2.772049 2.704920 1.080376 12 H 2.440299 5.611984 3.486460 4.025728 1.080389 13 H 4.929537 3.719042 2.140758 1.080659 2.704090 14 H 5.615837 2.439698 2.137996 1.080439 4.025808 15 S 4.077731 3.209491 2.951986 3.715390 4.158949 16 O 3.019920 4.093916 3.275497 4.272578 3.680259 17 H 2.493154 4.308921 3.967184 5.306201 4.573037 18 H 4.304156 2.496428 3.473091 4.570309 5.304905 19 O 5.130682 3.424784 3.222174 3.458260 4.502266 11 12 13 14 15 11 H 0.000000 12 H 1.801554 0.000000 13 H 2.087328 3.727967 0.000000 14 H 3.728420 5.106091 1.801213 0.000000 15 S 4.626860 4.801412 4.377144 4.105617 0.000000 16 O 4.383854 4.036082 4.771539 4.931876 1.414267 17 H 5.560964 4.761496 6.002852 5.937875 4.023597 18 H 6.003290 5.934587 5.557082 4.761516 3.612347 19 O 4.647679 5.271966 3.997709 3.634759 1.412197 16 17 18 19 16 O 0.000000 17 H 3.372875 0.000000 18 H 3.886299 2.461286 0.000000 19 O 2.610879 5.334463 4.609779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415709 0.9840102 0.8612257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2363636805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648774019191E-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=1.46D-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=5.88D-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=3.16D-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 0.000464168 -0.000202861 0.000387839 2 6 0.001590328 -0.000418006 0.001278581 3 6 0.002257735 -0.000613130 0.001661385 4 6 0.000830334 -0.000258967 0.000601612 5 6 0.001289077 -0.000369714 0.000898606 6 1 0.000300820 -0.000056991 0.000261512 7 1 0.000188850 -0.000045090 0.000142331 8 6 0.001114368 -0.000323169 0.000843255 9 6 -0.000026771 -0.000059355 -0.000214143 10 6 -0.000221540 0.000058002 -0.000126625 11 1 -0.000128707 0.000003634 -0.000081223 12 1 -0.000023803 0.000016354 -0.000021653 13 1 -0.000068132 0.000001504 -0.000064427 14 1 -0.000026508 0.000006551 -0.000045560 15 16 -0.002954095 0.001244035 -0.003220932 16 8 -0.003594901 0.000394118 -0.002673831 17 1 0.000047088 -0.000014834 0.000037639 18 1 -0.000004141 -0.000007364 -0.000009952 19 8 -0.001034168 0.000645281 0.000345586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594901 RMS 0.001039751 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88123 # 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 -0.162028 -1.285033 1.641932 2 6 0 -0.004787 0.054934 1.678849 3 6 0 1.273193 -1.493398 -0.314220 4 6 0 0.494451 -2.083035 0.615795 5 6 0 1.575331 -0.049443 -0.288690 6 1 0 1.716788 -2.065765 -1.130120 7 1 0 -0.510781 0.668780 2.425311 8 6 0 0.916356 0.761916 0.769715 9 6 0 1.154047 2.073591 0.937457 10 6 0 2.425695 0.477378 -1.185157 11 1 0 2.693982 1.523463 -1.215619 12 1 0 2.908357 -0.104327 -1.957081 13 1 0 1.829499 2.644379 0.316319 14 1 0 0.680635 2.670887 1.703272 15 16 0 -1.678223 0.170284 -0.549739 16 8 0 -1.048368 -0.768711 -1.397926 17 1 0 0.299065 -3.153351 0.608050 18 1 0 -0.798135 -1.809853 2.353807 19 8 0 -1.908776 1.562439 -0.591463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.435119 2.828938 0.000000 4 C 1.456272 2.439311 1.348717 0.000000 5 C 2.876178 2.525644 1.475447 2.474245 0.000000 6 H 3.438570 3.918098 1.090905 2.131343 2.189423 7 H 2.133705 1.090891 3.919516 3.443447 3.497643 8 C 2.472585 1.474738 2.527586 2.880181 1.487539 9 C 3.675418 2.442854 3.782103 4.220910 2.487608 10 C 4.218392 3.779978 2.443512 3.678158 1.343247 11 H 4.920370 4.221123 3.454362 4.604220 2.141171 12 H 4.875882 4.661734 2.702272 4.044987 2.136236 13 H 4.600403 3.453450 4.222351 4.921431 2.772600 14 H 4.045140 2.704369 4.665048 4.880272 3.488350 15 S 3.036481 2.789319 3.396198 3.340124 3.271397 16 O 3.208259 3.351716 2.662562 2.857064 2.937949 17 H 2.184521 3.395885 2.134233 1.088031 3.473793 18 H 1.089419 2.135978 3.392478 2.183138 3.964236 19 O 4.018367 3.324464 4.420399 4.530171 3.850822 6 7 8 9 10 6 H 0.000000 7 H 5.008083 0.000000 8 C 3.499407 2.187783 0.000000 9 C 4.661097 2.637964 1.343550 0.000000 10 C 2.640673 4.657790 2.486079 2.944568 0.000000 11 H 3.720858 4.925176 2.771544 2.703660 1.080371 12 H 2.439455 5.611913 3.486239 4.024834 1.080375 13 H 4.928524 3.718568 2.140809 1.080669 2.702919 14 H 5.615835 2.439108 2.138051 1.080441 4.024889 15 S 4.106441 3.234555 2.970324 3.722376 4.164157 16 O 3.065967 4.119773 3.301761 4.287578 3.696907 17 H 2.492792 4.308942 3.966926 5.306640 4.573875 18 H 4.304425 2.496259 3.473158 4.571455 5.305541 19 O 5.157395 3.442955 3.236512 3.461178 4.507490 11 12 13 14 15 11 H 0.000000 12 H 1.801507 0.000000 13 H 2.085813 3.726616 0.000000 14 H 3.726938 5.105168 1.801173 0.000000 15 S 4.625004 4.805490 4.378962 4.110144 0.000000 16 O 4.392320 4.050893 4.782252 4.943452 1.413453 17 H 5.561833 4.762861 6.003416 5.938591 4.036917 18 H 6.003889 5.935542 5.558417 4.763087 3.622993 19 O 4.645047 5.277100 3.996168 3.633114 1.411733 16 17 18 19 16 O 0.000000 17 H 3.395000 0.000000 18 H 3.901551 2.460996 0.000000 19 O 2.612459 5.343413 4.613078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389248 0.9757126 0.8556014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7540137079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000279 -0.000093 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705903440053E-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=7.36D-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 0.000503547 -0.000193794 0.000391017 2 6 0.001389036 -0.000365939 0.001099393 3 6 0.002017810 -0.000534912 0.001486654 4 6 0.000856208 -0.000244950 0.000614142 5 6 0.001161238 -0.000325630 0.000801284 6 1 0.000262784 -0.000048027 0.000231855 7 1 0.000159601 -0.000038911 0.000119713 8 6 0.000999471 -0.000282409 0.000747605 9 6 0.000019530 -0.000073144 -0.000139857 10 6 -0.000155111 0.000010623 -0.000080865 11 1 -0.000108933 -0.000002692 -0.000068691 12 1 -0.000017407 0.000009493 -0.000015326 13 1 -0.000053324 -0.000000767 -0.000049695 14 1 -0.000020411 0.000002795 -0.000035851 15 16 -0.002777691 0.001129588 -0.002947704 16 8 -0.003351260 0.000400090 -0.002493460 17 1 0.000057681 -0.000016102 0.000044339 18 1 0.000006565 -0.000007860 -0.000002608 19 8 -0.000949334 0.000582549 0.000298056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351260 RMS 0.000955675 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550526 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18631 # 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 -0.158006 -1.286489 1.645107 2 6 0 0.005493 0.052268 1.686874 3 6 0 1.288226 -1.497233 -0.303102 4 6 0 0.501197 -2.085003 0.620692 5 6 0 1.583644 -0.052020 -0.282408 6 1 0 1.741214 -2.071639 -1.112379 7 1 0 -0.497459 0.665723 2.435684 8 6 0 0.923691 0.759510 0.775195 9 6 0 1.154413 2.073232 0.936677 10 6 0 2.424974 0.477380 -1.185909 11 1 0 2.685583 1.525221 -1.221977 12 1 0 2.907188 -0.103796 -1.958497 13 1 0 1.825721 2.644970 0.311922 14 1 0 0.678929 2.671381 1.700541 15 16 0 -1.686193 0.173436 -0.558044 16 8 0 -1.067419 -0.766422 -1.412192 17 1 0 0.304811 -3.155196 0.612548 18 1 0 -0.797381 -1.810981 2.354229 19 8 0 -1.914175 1.565840 -0.589830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435471 2.829551 0.000000 4 C 1.456572 2.439342 1.348437 0.000000 5 C 2.876208 2.525769 1.475242 2.473924 0.000000 6 H 3.439074 3.919123 1.090904 2.131046 2.189187 7 H 2.133394 1.090874 3.920204 3.443545 3.497738 8 C 2.472433 1.474597 2.527547 2.879865 1.487495 9 C 3.675872 2.442767 3.781953 4.221072 2.487389 10 C 4.218729 3.779880 2.443489 3.678387 1.343285 11 H 4.920557 4.220650 3.454296 4.604420 2.141203 12 H 4.876488 4.661857 2.702413 4.045514 2.136287 13 H 4.600970 3.453379 4.221966 4.921620 2.772289 14 H 4.045771 2.704341 4.665101 4.880661 3.488196 15 S 3.052967 2.813564 3.421008 3.357773 3.289171 16 O 3.231808 3.380178 2.704298 2.886491 2.968993 17 H 2.184593 3.395819 2.134095 1.088093 3.473623 18 H 1.089379 2.135806 3.392580 2.183242 3.964225 19 O 4.026767 3.340570 4.440720 4.541810 3.866099 6 7 8 9 10 6 H 0.000000 7 H 5.009347 0.000000 8 C 3.499526 2.187621 0.000000 9 C 4.660785 2.637572 1.343568 0.000000 10 C 2.640157 4.657470 2.485835 2.943882 0.000000 11 H 3.720382 4.924325 2.771150 2.702699 1.080365 12 H 2.438814 5.611827 3.486062 4.024139 1.080364 13 H 4.927695 3.718192 2.140851 1.080675 2.702046 14 H 5.615800 2.438645 2.138090 1.080443 4.024166 15 S 4.134582 3.258503 2.988729 3.729941 4.169927 16 O 3.111575 4.145123 3.328310 4.303180 3.714170 17 H 2.492533 4.308930 3.966659 5.306914 4.574401 18 H 4.304623 2.496128 3.473163 4.572315 5.305917 19 O 5.183260 3.459918 3.250683 3.464665 4.513122 11 12 13 14 15 11 H 0.000000 12 H 1.801463 0.000000 13 H 2.084717 3.725599 0.000000 14 H 3.725782 5.104440 1.801137 0.000000 15 S 4.623911 4.810122 4.381651 4.115184 0.000000 16 O 4.401458 4.066328 4.793790 4.955535 1.412722 17 H 5.562361 4.763788 6.003788 5.939082 4.051440 18 H 6.004210 5.936153 5.559423 4.764281 3.634451 19 O 4.643171 5.282658 3.995560 3.632108 1.411303 16 17 18 19 16 O 0.000000 17 H 3.418893 0.000000 18 H 3.917902 2.460730 0.000000 19 O 2.613947 5.353297 4.617102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364140 0.9672934 0.8498737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2702237438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000306 -0.000106 0.000195 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758075477245E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=6.47D-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 0.000534754 -0.000187331 0.000395420 2 6 0.001209137 -0.000318180 0.000941785 3 6 0.001799463 -0.000464897 0.001324636 4 6 0.000871436 -0.000233613 0.000622961 5 6 0.001040365 -0.000286696 0.000711154 6 1 0.000228941 -0.000040439 0.000203854 7 1 0.000133362 -0.000032974 0.000099738 8 6 0.000891749 -0.000247417 0.000658827 9 6 0.000064157 -0.000083043 -0.000075404 10 6 -0.000092797 -0.000025378 -0.000039806 11 1 -0.000090813 -0.000007255 -0.000057247 12 1 -0.000010958 0.000004111 -0.000009542 13 1 -0.000039690 -0.000002501 -0.000036967 14 1 -0.000014173 -0.000000167 -0.000027015 15 16 -0.002614891 0.001022749 -0.002699561 16 8 -0.003120784 0.000404074 -0.002320244 17 1 0.000066176 -0.000017164 0.000050049 18 1 0.000015797 -0.000008643 0.000004220 19 8 -0.000871230 0.000524763 0.000253143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120784 RMS 0.000878899 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347754 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49139 # 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 -0.153362 -1.288005 1.648609 2 6 0 0.015266 0.049708 1.694388 3 6 0 1.302858 -1.500897 -0.292269 4 6 0 0.508681 -2.087039 0.626080 5 6 0 1.591782 -0.054498 -0.276317 6 1 0 1.764484 -2.077148 -1.095321 7 1 0 -0.485298 0.662835 2.445037 8 6 0 0.930839 0.757210 0.780472 9 6 0 1.155180 2.072726 0.936322 10 6 0 2.424665 0.477108 -1.186369 11 1 0 2.678039 1.526519 -1.227777 12 1 0 2.906526 -0.103686 -1.959450 13 1 0 1.822791 2.645318 0.308392 14 1 0 0.677707 2.671604 1.698377 15 16 0 -1.694412 0.176560 -0.566359 16 8 0 -1.086796 -0.763923 -1.426720 17 1 0 0.311907 -3.157218 0.617958 18 1 0 -0.795612 -1.812203 2.355289 19 8 0 -1.919601 1.569207 -0.588321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435756 2.830030 0.000000 4 C 1.456819 2.439349 1.348200 0.000000 5 C 2.876179 2.525853 1.475060 2.473590 0.000000 6 H 3.439482 3.919918 1.090897 2.130812 2.188997 7 H 2.133133 1.090855 3.920725 3.443603 3.497798 8 C 2.472258 1.474474 2.527493 2.879549 1.487454 9 C 3.676160 2.442677 3.781803 4.221120 2.487207 10 C 4.218880 3.779766 2.443434 3.678425 1.343314 11 H 4.920566 4.220234 3.454207 4.604421 2.141225 12 H 4.876845 4.661913 2.702488 4.045777 2.136330 13 H 4.601347 3.453306 4.221637 4.921687 2.772049 14 H 4.046190 2.704290 4.665110 4.880888 3.488063 15 S 3.070159 2.837265 3.445667 3.376302 3.307051 16 O 3.256318 3.408496 2.746007 2.917219 3.000248 17 H 2.184645 3.395742 2.133986 1.088150 3.473425 18 H 1.089342 2.135656 3.392647 2.183318 3.964155 19 O 4.035730 3.356092 4.460654 4.554060 3.881182 6 7 8 9 10 6 H 0.000000 7 H 5.010306 0.000000 8 C 3.499593 2.187493 0.000000 9 C 4.660503 2.637268 1.343578 0.000000 10 C 2.639764 4.657197 2.485646 2.943366 0.000000 11 H 3.720019 4.923638 2.770850 2.701993 1.080359 12 H 2.438346 5.611731 3.485922 4.023615 1.080355 13 H 4.927017 3.717898 2.140885 1.080677 2.701424 14 H 5.615736 2.438285 2.138114 1.080446 4.023610 15 S 4.162087 3.281300 3.007167 3.738138 4.176307 16 O 3.156609 4.169885 3.355054 4.319375 3.732061 17 H 2.492360 4.308893 3.966388 5.307050 4.574677 18 H 4.304765 2.496029 3.473120 4.572935 5.306078 19 O 5.208209 3.475630 3.264650 3.468768 4.519180 11 12 13 14 15 11 H 0.000000 12 H 1.801422 0.000000 13 H 2.083980 3.724864 0.000000 14 H 3.724906 5.103878 1.801102 0.000000 15 S 4.623656 4.815379 4.385279 4.120828 0.000000 16 O 4.411313 4.082442 4.806166 4.968153 1.412065 17 H 5.562617 4.764361 6.004000 5.939384 4.067186 18 H 6.004305 5.936482 5.560154 4.765158 3.646787 19 O 4.642093 5.288674 3.995949 3.631842 1.410906 16 17 18 19 16 O 0.000000 17 H 3.444552 0.000000 18 H 3.935387 2.460484 0.000000 19 O 2.615334 5.364125 4.621918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340302 0.9587663 0.8440462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7853561032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805762686480E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=1.98D-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=5.49D-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 0.000557376 -0.000182265 0.000399579 2 6 0.001050663 -0.000275473 0.000805205 3 6 0.001601296 -0.000402768 0.001175717 4 6 0.000875253 -0.000223800 0.000626488 5 6 0.000927961 -0.000252603 0.000629020 6 1 0.000198997 -0.000034089 0.000177793 7 1 0.000110408 -0.000027544 0.000082413 8 6 0.000792819 -0.000217620 0.000578226 9 6 0.000105198 -0.000089410 -0.000021023 10 6 -0.000036457 -0.000051431 -0.000004171 11 1 -0.000074481 -0.000010296 -0.000046974 12 1 -0.000004878 0.000000069 -0.000004486 13 1 -0.000027501 -0.000003786 -0.000026214 14 1 -0.000008139 -0.000002378 -0.000019205 15 16 -0.002464048 0.000924078 -0.002475798 16 8 -0.002900479 0.000405095 -0.002152781 17 1 0.000072515 -0.000017854 0.000054539 18 1 0.000023531 -0.000009534 0.000010382 19 8 -0.000800031 0.000471611 0.000211290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900479 RMS 0.000808812 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081290 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79647 # 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 -0.148103 -1.289593 1.652460 2 6 0 0.024540 0.047257 1.701410 3 6 0 1.317055 -1.504392 -0.281760 4 6 0 0.516866 -2.089148 0.631948 5 6 0 1.599712 -0.056876 -0.270439 6 1 0 1.786549 -2.082292 -1.079031 7 1 0 -0.474290 0.660134 2.453389 8 6 0 0.937781 0.755014 0.785535 9 6 0 1.156376 2.072083 0.936387 10 6 0 2.424786 0.476596 -1.186524 11 1 0 2.671389 1.527401 -1.232979 12 1 0 2.906419 -0.103944 -1.959927 13 1 0 1.820742 2.645425 0.305708 14 1 0 0.677039 2.671575 1.696792 15 16 0 -1.702887 0.179650 -0.574690 16 8 0 -1.106436 -0.761218 -1.441451 17 1 0 0.320293 -3.159420 0.624266 18 1 0 -0.792818 -1.813540 2.357023 19 8 0 -1.925054 1.572532 -0.586955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435987 2.830401 0.000000 4 C 1.457023 2.439336 1.348000 0.000000 5 C 2.876107 2.525906 1.474898 2.473255 0.000000 6 H 3.439810 3.920524 1.090887 2.130632 2.188844 7 H 2.132914 1.090835 3.921113 3.443630 3.497832 8 C 2.472068 1.474366 2.527426 2.879239 1.487414 9 C 3.676315 2.442588 3.781650 4.221079 2.487056 10 C 4.218888 3.779640 2.443355 3.678321 1.343336 11 H 4.920442 4.219867 3.454100 4.604275 2.141240 12 H 4.877008 4.661918 2.702513 4.045839 2.136368 13 H 4.601572 3.453231 4.221351 4.921658 2.771865 14 H 4.046440 2.704223 4.665082 4.880987 3.487946 15 S 3.088079 2.860449 3.470137 3.395692 3.325008 16 O 3.281748 3.436615 2.787561 2.949150 3.031601 17 H 2.184681 3.395657 2.133901 1.088201 3.473210 18 H 1.089306 2.135525 3.392685 2.183373 3.964042 19 O 4.045281 3.371053 4.480164 4.566902 3.896040 6 7 8 9 10 6 H 0.000000 7 H 5.011016 0.000000 8 C 3.499617 2.187392 0.000000 9 C 4.660243 2.637038 1.343582 0.000000 10 C 2.639472 4.656962 2.485502 2.942991 0.000000 11 H 3.719749 4.923084 2.770628 2.701498 1.080353 12 H 2.438021 5.611628 3.485815 4.023230 1.080347 13 H 4.926458 3.717673 2.140914 1.080676 2.701008 14 H 5.615644 2.438010 2.138126 1.080449 4.023191 15 S 4.188903 3.302965 3.025621 3.747004 4.183325 16 O 3.200928 4.194000 3.381900 4.336131 3.750560 17 H 2.492254 4.308833 3.966118 5.307078 4.574764 18 H 4.304861 2.495958 3.473041 4.573361 5.306075 19 O 5.232195 3.490112 3.278397 3.473518 4.525668 11 12 13 14 15 11 H 0.000000 12 H 1.801383 0.000000 13 H 2.083539 3.724356 0.000000 14 H 3.724261 5.103453 1.801070 0.000000 15 S 4.624291 4.821308 4.389888 4.127150 0.000000 16 O 4.421900 4.099247 4.819353 4.981307 1.411475 17 H 5.562671 4.764665 6.004087 5.939536 4.084133 18 H 6.004226 5.936593 5.560662 4.765778 3.660051 19 O 4.641839 5.295163 3.997366 3.632394 1.410542 16 17 18 19 16 O 0.000000 17 H 3.471904 0.000000 18 H 3.954004 2.460256 0.000000 19 O 2.616618 5.375873 4.627575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317644 0.9501488 0.8381257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2999481267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849395628109E-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=1.47D-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=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-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 0.000571377 -0.000177487 0.000402290 2 6 0.000913281 -0.000238227 0.000688804 3 6 0.001422064 -0.000348197 0.001040117 4 6 0.000867656 -0.000214468 0.000623607 5 6 0.000825032 -0.000222940 0.000555229 6 1 0.000172643 -0.000028816 0.000153918 7 1 0.000090846 -0.000022807 0.000067664 8 6 0.000703708 -0.000192336 0.000506555 9 6 0.000141101 -0.000092743 0.000023510 10 6 0.000012599 -0.000069150 0.000025660 11 1 -0.000060006 -0.000012097 -0.000037903 12 1 0.000000523 -0.000002829 -0.000000250 13 1 -0.000016981 -0.000004696 -0.000017346 14 1 -0.000002570 -0.000003945 -0.000012480 15 16 -0.002323816 0.000833779 -0.002274870 16 8 -0.002688361 0.000402616 -0.001990553 17 1 0.000076711 -0.000018065 0.000057661 18 1 0.000029786 -0.000010379 0.000015742 19 8 -0.000735595 0.000422787 0.000172644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688361 RMS 0.000744764 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780417 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10155 # 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 -0.142248 -1.291259 1.656672 2 6 0 0.033346 0.044912 1.707981 3 6 0 1.330787 -1.507718 -0.271605 4 6 0 0.525691 -2.091329 0.638266 5 6 0 1.607417 -0.059157 -0.264787 6 1 0 1.807384 -2.087075 -1.063570 7 1 0 -0.464373 0.657625 2.460801 8 6 0 0.944513 0.752915 0.790384 9 6 0 1.158013 2.071313 0.936856 10 6 0 2.425344 0.475880 -1.186375 11 1 0 2.665646 1.527918 -1.237562 12 1 0 2.906881 -0.104512 -1.959939 13 1 0 1.819572 2.645306 0.303828 14 1 0 0.676970 2.671319 1.695780 15 16 0 -1.711622 0.182698 -0.583045 16 8 0 -1.126263 -0.758316 -1.456323 17 1 0 0.329866 -3.161792 0.631420 18 1 0 -0.789017 -1.815004 2.359448 19 8 0 -1.930536 1.575806 -0.585747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436173 2.830685 0.000000 4 C 1.457192 2.439308 1.347830 0.000000 5 C 2.876006 2.525934 1.474755 2.472926 0.000000 6 H 3.440074 3.920980 1.090876 2.130493 2.188721 7 H 2.132730 1.090816 3.921397 3.443634 3.497845 8 C 2.471872 1.474272 2.527348 2.878937 1.487376 9 C 3.676371 2.442501 3.781493 4.220969 2.486928 10 C 4.218795 3.779509 2.443261 3.678120 1.343352 11 H 4.920225 4.219542 3.453984 4.604030 2.141249 12 H 4.877032 4.661885 2.702505 4.045761 2.136400 13 H 4.601681 3.453158 4.221095 4.921554 2.771723 14 H 4.046562 2.704147 4.665022 4.880987 3.487843 15 S 3.106737 2.883175 3.494389 3.415899 3.343023 16 O 3.308028 3.464490 2.828825 2.982143 3.062938 17 H 2.184703 3.395565 2.133836 1.088248 3.472991 18 H 1.089272 2.135411 3.392703 2.183411 3.963900 19 O 4.055426 3.385507 4.499226 4.580299 3.910656 6 7 8 9 10 6 H 0.000000 7 H 5.011532 0.000000 8 C 3.499606 2.187312 0.000000 9 C 4.659998 2.636865 1.343581 0.000000 10 C 2.639261 4.656758 2.485395 2.942727 0.000000 11 H 3.719552 4.922633 2.770468 2.701172 1.080346 12 H 2.437813 5.611520 3.485735 4.022956 1.080340 13 H 4.925988 3.717501 2.140937 1.080673 2.700754 14 H 5.615529 2.437802 2.138129 1.080451 4.022882 15 S 4.214995 3.323580 3.044094 3.756564 4.190997 16 O 3.244401 4.217445 3.408757 4.353392 3.769619 17 H 2.492201 4.308759 3.965853 5.307024 4.574721 18 H 4.304925 2.495909 3.472938 4.573637 5.305953 19 O 5.255194 3.503447 3.291928 3.478934 4.532580 11 12 13 14 15 11 H 0.000000 12 H 1.801347 0.000000 13 H 2.083334 3.724027 0.000000 14 H 3.723801 5.103138 1.801041 0.000000 15 S 4.625850 4.827929 4.395488 4.134204 0.000000 16 O 4.433204 4.116715 4.833293 4.994977 1.410945 17 H 5.562584 4.764778 6.004076 5.939572 4.102220 18 H 6.004024 5.936544 5.560996 4.766200 3.674272 19 O 4.642418 5.302120 3.999811 3.633813 1.410206 16 17 18 19 16 O 0.000000 17 H 3.500811 0.000000 18 H 3.973718 2.460045 0.000000 19 O 2.617802 5.388483 4.634094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296070 0.9414605 0.8321214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8146223990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889359129383E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.47D-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=4.65D-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=7.24D-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 0.000577128 -0.000172138 0.000402688 2 6 0.000796174 -0.000206507 0.000591367 3 6 0.001260620 -0.000300751 0.000917832 4 6 0.000849277 -0.000204832 0.000613776 5 6 0.000732133 -0.000197209 0.000489763 6 1 0.000149552 -0.000024458 0.000132391 7 1 0.000074655 -0.000018864 0.000055390 8 6 0.000624879 -0.000170858 0.000444044 9 6 0.000170805 -0.000093614 0.000058783 10 6 0.000053627 -0.000080187 0.000049702 11 1 -0.000047420 -0.000012936 -0.000030043 12 1 0.000005053 -0.000004786 0.000003140 13 1 -0.000008236 -0.000005308 -0.000010220 14 1 0.000002351 -0.000004980 -0.000006837 15 16 -0.002193094 0.000751743 -0.002094646 16 8 -0.002483441 0.000396496 -0.001833836 17 1 0.000078861 -0.000017761 0.000059360 18 1 0.000034629 -0.000011053 0.000020218 19 8 -0.000677554 0.000378003 0.000137129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483441 RMS 0.000686122 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40663 # 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 -0.135830 -1.293002 1.661247 2 6 0 0.041737 0.042667 1.714157 3 6 0 1.344039 -1.510880 -0.261823 4 6 0 0.535078 -2.093575 0.644990 5 6 0 1.614891 -0.061344 -0.259359 6 1 0 1.826992 -2.091511 -1.048973 7 1 0 -0.455436 0.655302 2.467373 8 6 0 0.951047 0.750905 0.795033 9 6 0 1.160089 2.070429 0.937704 10 6 0 2.426327 0.474995 -1.185932 11 1 0 2.660798 1.528117 -1.241525 12 1 0 2.907899 -0.105332 -1.959514 13 1 0 1.819244 2.644978 0.302684 14 1 0 0.677517 2.670862 1.695322 15 16 0 -1.720623 0.185699 -0.591436 16 8 0 -1.146193 -0.755230 -1.471266 17 1 0 0.340486 -3.164312 0.639336 18 1 0 -0.784247 -1.816599 2.362563 19 8 0 -1.936054 1.579023 -0.584713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436325 2.830900 0.000000 4 C 1.457331 2.439269 1.347686 0.000000 5 C 2.875888 2.525945 1.474626 2.472611 0.000000 6 H 3.440288 3.921319 1.090863 2.130389 2.188619 7 H 2.132575 1.090796 3.921602 3.443620 3.497842 8 C 2.471676 1.474189 2.527263 2.878647 1.487340 9 C 3.676355 2.442419 3.781333 4.220811 2.486817 10 C 4.218636 3.779378 2.443159 3.677859 1.343364 11 H 4.919952 4.219254 3.453865 4.603724 2.141252 12 H 4.876962 4.661829 2.702477 4.045593 2.136430 13 H 4.601706 3.453087 4.220859 4.921396 2.771612 14 H 4.046593 2.704067 4.664937 4.880916 3.487749 15 S 3.126133 2.905534 3.518405 3.436862 3.361095 16 O 3.335067 3.492097 2.869672 3.016020 3.094153 17 H 2.184715 3.395469 2.133786 1.088291 3.472776 18 H 1.089240 2.135310 3.392708 2.183436 3.963743 19 O 4.066162 3.399537 4.517828 4.594196 3.925031 6 7 8 9 10 6 H 0.000000 7 H 5.011900 0.000000 8 C 3.499567 2.187248 0.000000 9 C 4.659763 2.636739 1.343577 0.000000 10 C 2.639112 4.656577 2.485318 2.942550 0.000000 11 H 3.719411 4.922260 2.770357 2.700976 1.080340 12 H 2.437694 5.611409 3.485677 4.022766 1.080333 13 H 4.925583 3.717373 2.140955 1.080668 2.700621 14 H 5.615393 2.437648 2.138124 1.080454 4.022660 15 S 4.240353 3.343282 3.062609 3.766826 4.199323 16 O 3.286915 4.240238 3.435545 4.371090 3.789165 17 H 2.492186 4.308673 3.965596 5.306909 4.574593 18 H 4.304965 2.495875 3.472819 4.573800 5.305753 19 O 5.277204 3.515781 3.305273 3.485016 4.539903 11 12 13 14 15 11 H 0.000000 12 H 1.801312 0.000000 13 H 2.083308 3.723831 0.000000 14 H 3.723485 5.102909 1.801014 0.000000 15 S 4.628342 4.835241 4.402063 4.142025 0.000000 16 O 4.445182 4.134782 4.847900 5.009122 1.410467 17 H 5.562408 4.764766 6.003992 5.939525 4.121352 18 H 6.003742 5.936390 5.561199 4.766474 3.689459 19 O 4.643818 5.309521 4.003248 3.636127 1.409897 16 17 18 19 16 O 0.000000 17 H 3.531081 0.000000 18 H 3.994466 2.459851 0.000000 19 O 2.618892 5.401866 4.641481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275480 0.9327205 0.8260439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3299927631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925992810988E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.47D-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=7.12D-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 0.000575306 -0.000165718 0.000400297 2 6 0.000698109 -0.000180040 0.000511377 3 6 0.001115787 -0.000259875 0.000808536 4 6 0.000821320 -0.000194426 0.000597070 5 6 0.000649369 -0.000174915 0.000432307 6 1 0.000129390 -0.000020870 0.000113274 7 1 0.000061665 -0.000015722 0.000045437 8 6 0.000556286 -0.000152518 0.000390530 9 6 0.000193821 -0.000092554 0.000085628 10 6 0.000086412 -0.000086057 0.000068264 11 1 -0.000036674 -0.000013079 -0.000023342 12 1 0.000008620 -0.000006006 0.000005720 13 1 -0.000001285 -0.000005680 -0.000004673 14 1 0.000006513 -0.000005603 -0.000002221 15 16 -0.002070967 0.000677618 -0.001932821 16 8 -0.002285593 0.000386935 -0.001683411 17 1 0.000079138 -0.000016986 0.000059674 18 1 0.000038167 -0.000011482 0.000023777 19 8 -0.000625382 0.000336978 0.000104579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285593 RMS 0.000632319 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71172 # 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 -0.128886 -1.294820 1.666178 2 6 0 0.049786 0.040509 1.720010 3 6 0 1.356803 -1.513886 -0.252422 4 6 0 0.544935 -2.095872 0.652063 5 6 0 1.622139 -0.063446 -0.254147 6 1 0 1.845398 -2.095618 -1.035248 7 1 0 -0.447323 0.653143 2.473239 8 6 0 0.957407 0.748972 0.799508 9 6 0 1.162587 2.069445 0.938902 10 6 0 2.427714 0.473972 -1.185212 11 1 0 2.656814 1.528046 -1.244883 12 1 0 2.909434 -0.106354 -1.958693 13 1 0 1.819688 2.644466 0.302193 14 1 0 0.678677 2.670232 1.695387 15 16 0 -1.729895 0.188649 -0.599878 16 8 0 -1.166140 -0.751976 -1.486220 17 1 0 0.351985 -3.166953 0.647907 18 1 0 -0.778563 -1.818322 2.366350 19 8 0 -1.941618 1.582176 -0.583868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436450 2.831064 0.000000 4 C 1.457445 2.439222 1.347564 0.000000 5 C 2.875764 2.525944 1.474511 2.472314 0.000000 6 H 3.440461 3.921569 1.090850 2.130310 2.188536 7 H 2.132442 1.090776 3.921749 3.443594 3.497829 8 C 2.471484 1.474116 2.527173 2.878369 1.487306 9 C 3.676291 2.442343 3.781169 4.220620 2.486720 10 C 4.218441 3.779251 2.443057 3.677571 1.343373 11 H 4.919652 4.218999 3.453746 4.603392 2.141252 12 H 4.876836 4.661760 2.702438 4.045378 2.136457 13 H 4.601671 3.453021 4.220635 4.921200 2.771521 14 H 4.046560 2.703989 4.664833 4.880795 3.487664 15 S 3.146254 2.927642 3.542182 3.458503 3.379232 16 O 3.362765 3.519435 2.909984 3.050589 3.125152 17 H 2.184718 3.395370 2.133748 1.088330 3.472571 18 H 1.089209 2.135222 3.392703 2.183451 3.963580 19 O 4.077476 3.413251 4.535971 4.608525 3.939181 6 7 8 9 10 6 H 0.000000 7 H 5.012159 0.000000 8 C 3.499507 2.187196 0.000000 9 C 4.659534 2.636648 1.343570 0.000000 10 C 2.639010 4.656415 2.485264 2.942438 0.000000 11 H 3.719313 4.921946 2.770284 2.700879 1.080334 12 H 2.437642 5.611299 3.485637 4.022640 1.080327 13 H 4.925222 3.717277 2.140970 1.080662 2.700577 14 H 5.615241 2.437535 2.138114 1.080455 4.022504 15 S 4.264990 3.362260 3.081206 3.777789 4.208293 16 O 3.328379 4.262437 3.462202 4.389146 3.809112 17 H 2.492198 4.308580 3.965348 5.306752 4.574418 18 H 4.304989 2.495853 3.472691 4.573883 5.305508 19 O 5.298245 3.527311 3.318478 3.491754 4.547613 11 12 13 14 15 11 H 0.000000 12 H 1.801279 0.000000 13 H 2.083415 3.723730 0.000000 14 H 3.723279 5.102745 1.800989 0.000000 15 S 4.631763 4.843219 4.409570 4.150628 0.000000 16 O 4.457771 4.153355 4.863066 5.023692 1.410034 17 H 5.562186 4.764680 6.003854 5.939417 4.141407 18 H 6.003416 5.936174 5.561307 4.766640 3.705600 19 O 4.646014 5.317328 4.007616 3.639343 1.409610 16 17 18 19 16 O 0.000000 17 H 3.562487 0.000000 18 H 4.016169 2.459673 0.000000 19 O 2.619898 5.415912 4.649718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255774 0.9239461 0.8199041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8465898390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000452 -0.000149 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959595202323E-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=5.01D-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 0.000566914 -0.000158086 0.000395020 2 6 0.000617438 -0.000158292 0.000447032 3 6 0.000986348 -0.000224893 0.000711594 4 6 0.000785306 -0.000183077 0.000574119 5 6 0.000576451 -0.000155577 0.000382383 6 1 0.000111829 -0.000017916 0.000096521 7 1 0.000051583 -0.000013306 0.000037622 8 6 0.000497492 -0.000136747 0.000345504 9 6 0.000210150 -0.000090038 0.000105041 10 6 0.000111222 -0.000088096 0.000081882 11 1 -0.000027667 -0.000012743 -0.000017719 12 1 0.000011221 -0.000006671 0.000007554 13 1 0.000003962 -0.000005859 -0.000000518 14 1 0.000009880 -0.000005910 0.000001447 15 16 -0.001956632 0.000610897 -0.001787111 16 8 -0.002095318 0.000374348 -0.001540339 17 1 0.000077773 -0.000015838 0.000058728 18 1 0.000040535 -0.000011637 0.000026443 19 8 -0.000578488 0.000299443 0.000074797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095318 RMS 0.000582874 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927748 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01682 # 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 -0.121461 -1.296705 1.671452 2 6 0 0.057584 0.038423 1.725624 3 6 0 1.369082 -1.516745 -0.243400 4 6 0 0.555164 -2.098204 0.659424 5 6 0 1.629175 -0.065469 -0.249132 6 1 0 1.862640 -2.099420 -1.022384 7 1 0 -0.439846 0.651121 2.478560 8 6 0 0.963629 0.747105 0.803843 9 6 0 1.165478 2.068378 0.940416 10 6 0 2.429471 0.472839 -1.184235 11 1 0 2.653645 1.527748 -1.247662 12 1 0 2.911426 -0.107529 -1.957529 13 1 0 1.820814 2.643800 0.302262 14 1 0 0.680428 2.669456 1.695940 15 16 0 -1.739444 0.191545 -0.608386 16 8 0 -1.186019 -0.748568 -1.501130 17 1 0 0.364180 -3.169679 0.657008 18 1 0 -0.772030 -1.820163 2.370782 19 8 0 -1.947236 1.585259 -0.583231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436554 2.831189 0.000000 4 C 1.457540 2.439169 1.347460 0.000000 5 C 2.875641 2.525936 1.474409 2.472040 0.000000 6 H 3.440605 3.921753 1.090837 2.130252 2.188465 7 H 2.132328 1.090756 3.921853 3.443558 3.497807 8 C 2.471301 1.474052 2.527079 2.878104 1.487274 9 C 3.676195 2.442273 3.781002 4.220408 2.486633 10 C 4.218233 3.779132 2.442957 3.677277 1.343379 11 H 4.919347 4.218774 3.453633 4.603056 2.141248 12 H 4.876684 4.661687 2.702397 4.045145 2.136482 13 H 4.601597 3.452959 4.220419 4.920979 2.771444 14 H 4.046488 2.703914 4.664714 4.880639 3.487584 15 S 3.167084 2.949638 3.565726 3.480736 3.397457 16 O 3.391020 3.546526 2.949664 3.085649 3.155858 17 H 2.184714 3.395270 2.133718 1.088365 3.472379 18 H 1.089179 2.135142 3.392694 2.183460 3.963418 19 O 4.089348 3.426779 4.553666 4.623213 3.953130 6 7 8 9 10 6 H 0.000000 7 H 5.012338 0.000000 8 C 3.499433 2.187152 0.000000 9 C 4.659309 2.636583 1.343561 0.000000 10 C 2.638941 4.656268 2.485230 2.942374 0.000000 11 H 3.719245 4.921676 2.770240 2.700853 1.080328 12 H 2.437637 5.611191 3.485611 4.022560 1.080320 13 H 4.924893 3.717207 2.140981 1.080655 2.700594 14 H 5.615077 2.437455 2.138100 1.080456 4.022398 15 S 4.288930 3.380740 3.099942 3.789441 4.217889 16 O 3.368726 4.284138 3.488685 4.407479 3.829364 17 H 2.492227 4.308483 3.965110 5.306565 4.574225 18 H 4.305003 2.495839 3.472561 4.573909 5.305244 19 O 5.318352 3.538277 3.331607 3.499127 4.555683 11 12 13 14 15 11 H 0.000000 12 H 1.801247 0.000000 13 H 2.083614 3.723694 0.000000 14 H 3.723154 5.102630 1.800965 0.000000 15 S 4.636092 4.851827 4.417949 4.160018 0.000000 16 O 4.470892 4.172323 4.878670 5.038628 1.409640 17 H 5.561945 4.764559 6.003679 5.939266 4.162245 18 H 6.003074 5.935928 5.561347 4.766732 3.722674 19 O 4.648966 5.325488 4.012830 3.643449 1.409344 16 17 18 19 16 O 0.000000 17 H 3.594782 0.000000 18 H 4.038738 2.459509 0.000000 19 O 2.620828 5.430494 4.658777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236847 0.9151524 0.8137125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3648212371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000476 -0.000153 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990430155326E-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=6.67D-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 0.000553111 -0.000149376 0.000387095 2 6 0.000552231 -0.000140559 0.000396360 3 6 0.000870976 -0.000195069 0.000626088 4 6 0.000743033 -0.000170877 0.000545974 5 6 0.000512749 -0.000138753 0.000339348 6 1 0.000096559 -0.000015477 0.000082005 7 1 0.000044038 -0.000011500 0.000031730 8 6 0.000447712 -0.000123071 0.000308210 9 6 0.000220215 -0.000086435 0.000118103 10 6 0.000128732 -0.000087403 0.000091240 11 1 -0.000020244 -0.000012109 -0.000013061 12 1 0.000012919 -0.000006933 0.000008737 13 1 0.000007667 -0.000005879 0.000002436 14 1 0.000012478 -0.000005987 0.000004281 15 16 -0.001849358 0.000550923 -0.001655432 16 8 -0.001913488 0.000359289 -0.001405737 17 1 0.000075037 -0.000014452 0.000056707 18 1 0.000041901 -0.000011530 0.000028297 19 8 -0.000536267 0.000265198 0.000047620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913488 RMS 0.000537401 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32192 # 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 -0.113595 -1.298647 1.677057 2 6 0 0.065230 0.036396 1.731092 3 6 0 1.380881 -1.519464 -0.234750 4 6 0 0.565664 -2.100554 0.667006 5 6 0 1.636019 -0.067423 -0.244290 6 1 0 1.878767 -2.102941 -1.010356 7 1 0 -0.432799 0.649205 2.483512 8 6 0 0.969757 0.745294 0.808079 9 6 0 1.168728 2.067244 0.942209 10 6 0 2.431562 0.471621 -1.183025 11 1 0 2.651234 1.527259 -1.249897 12 1 0 2.913804 -0.108819 -1.956077 13 1 0 1.822512 2.643009 0.302788 14 1 0 0.682738 2.668560 1.696938 15 16 0 -1.749279 0.194384 -0.616976 16 8 0 -1.205754 -0.745023 -1.515954 17 1 0 0.376881 -3.172453 0.666506 18 1 0 -0.764719 -1.822108 2.375824 19 8 0 -1.952920 1.588267 -0.582816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436642 2.831284 0.000000 4 C 1.457619 2.439112 1.347371 0.000000 5 C 2.875523 2.525924 1.474316 2.471789 0.000000 6 H 3.440725 3.921889 1.090826 2.130208 2.188404 7 H 2.132226 1.090736 3.921927 3.443516 3.497781 8 C 2.471127 1.473994 2.526983 2.877854 1.487245 9 C 3.676081 2.442209 3.780835 4.220185 2.486553 10 C 4.218026 3.779024 2.442862 3.676993 1.343384 11 H 4.919053 4.218576 3.453525 4.602732 2.141242 12 H 4.876525 4.661617 2.702358 4.044914 2.136507 13 H 4.601497 3.452901 4.220209 4.920743 2.771375 14 H 4.046389 2.703844 4.664587 4.880462 3.487509 15 S 3.188603 2.971671 3.589050 3.503471 3.415799 16 O 3.419741 3.573419 2.988633 3.121009 3.186212 17 H 2.184704 3.395170 2.133695 1.088397 3.472202 18 H 1.089151 2.135071 3.392682 2.183463 3.963264 19 O 4.101757 3.440263 4.570927 4.638181 3.966913 6 7 8 9 10 6 H 0.000000 7 H 5.012461 0.000000 8 C 3.499350 2.187115 0.000000 9 C 4.659088 2.636538 1.343552 0.000000 10 C 2.638895 4.656135 2.485210 2.942343 0.000000 11 H 3.719198 4.921441 2.770217 2.700878 1.080323 12 H 2.437665 5.611087 3.485597 4.022512 1.080313 13 H 4.924587 3.717155 2.140989 1.080648 2.700650 14 H 5.614904 2.437399 2.138084 1.080455 4.022327 15 S 4.312211 3.398972 3.118885 3.801766 4.228085 16 O 3.407908 4.305469 3.514971 4.426011 3.849822 17 H 2.492265 4.308384 3.964882 5.306360 4.574031 18 H 4.305009 2.495827 3.472432 4.573895 5.304980 19 O 5.337567 3.548940 3.344732 3.507108 4.564080 11 12 13 14 15 11 H 0.000000 12 H 1.801216 0.000000 13 H 2.083869 3.723700 0.000000 14 H 3.723088 5.102549 1.800942 0.000000 15 S 4.641299 4.861015 4.427123 4.170186 0.000000 16 O 4.484462 4.191565 4.894587 5.053872 1.409279 17 H 5.561706 4.764428 6.003478 5.939089 4.183716 18 H 6.002736 5.935676 5.561341 4.766771 3.740649 19 O 4.652628 5.333943 4.018788 3.648425 1.409094 16 17 18 19 16 O 0.000000 17 H 3.627710 0.000000 18 H 4.062089 2.459360 0.000000 19 O 2.621688 5.445479 4.668622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218595 0.9063519 0.8074789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8849626607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000498 -0.000156 0.000342 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873405808E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-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 0.000535179 -0.000139910 0.000376990 2 6 0.000500387 -0.000126076 0.000357316 3 6 0.000768318 -0.000169681 0.000550951 4 6 0.000696299 -0.000158061 0.000513933 5 6 0.000457374 -0.000124019 0.000302458 6 1 0.000083275 -0.000013458 0.000069511 7 1 0.000038627 -0.000010158 0.000027523 8 6 0.000405926 -0.000111119 0.000277738 9 6 0.000224754 -0.000082033 0.000125922 10 6 0.000139875 -0.000084859 0.000097085 11 1 -0.000014212 -0.000011298 -0.000009239 12 1 0.000013827 -0.000006919 0.000009375 13 1 0.000010040 -0.000005772 0.000004384 14 1 0.000014382 -0.000005899 0.000006401 15 16 -0.001748407 0.000497099 -0.001536075 16 8 -0.001741159 0.000342388 -0.001280512 17 1 0.000071229 -0.000012961 0.000053842 18 1 0.000042446 -0.000011202 0.000029450 19 8 -0.000498159 0.000233937 0.000022947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748407 RMS 0.000495599 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518341 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62703 # 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 -0.105329 -1.300633 1.682977 2 6 0 0.072828 0.034410 1.736509 3 6 0 1.392209 -1.522053 -0.226460 4 6 0 0.576335 -2.102903 0.674741 5 6 0 1.642695 -0.069316 -0.239594 6 1 0 1.893824 -2.106204 -0.999135 7 1 0 -0.425966 0.647361 2.488277 8 6 0 0.975837 0.743528 0.812262 9 6 0 1.172296 2.066058 0.944248 10 6 0 2.433945 0.470339 -1.181607 11 1 0 2.649520 1.526612 -1.251624 12 1 0 2.916489 -0.110189 -1.954394 13 1 0 1.824666 2.642127 0.303669 14 1 0 0.685564 2.667567 1.698342 15 16 0 -1.759404 0.197164 -0.625665 16 8 0 -1.225277 -0.741355 -1.530662 17 1 0 0.389898 -3.175241 0.676266 18 1 0 -0.756694 -1.824138 2.381444 19 8 0 -1.958680 1.591196 -0.582641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436719 2.831359 0.000000 4 C 1.457684 2.439053 1.347294 0.000000 5 C 2.875415 2.525910 1.474233 2.471561 0.000000 6 H 3.440826 3.921989 1.090814 2.130176 2.188352 7 H 2.132135 1.090716 3.921979 3.443469 3.497751 8 C 2.470963 1.473942 2.526889 2.877618 1.487217 9 C 3.675957 2.442151 3.780670 4.219958 2.486479 10 C 4.217831 3.778929 2.442774 3.676727 1.343388 11 H 4.918779 4.218405 3.453426 4.602429 2.141234 12 H 4.876373 4.661553 2.702322 4.044698 2.136530 13 H 4.601384 3.452847 4.220006 4.920502 2.771312 14 H 4.046278 2.703778 4.664454 4.880274 3.487438 15 S 3.210792 2.993898 3.612164 3.526618 3.434288 16 O 3.448848 3.600179 3.026824 3.156488 3.216171 17 H 2.184691 3.395072 2.133676 1.088425 3.472042 18 H 1.089123 2.135006 3.392669 2.183463 3.963119 19 O 4.114682 3.453847 4.587771 4.653351 3.980563 6 7 8 9 10 6 H 0.000000 7 H 5.012543 0.000000 8 C 3.499261 2.187082 0.000000 9 C 4.658874 2.636507 1.343541 0.000000 10 C 2.638863 4.656015 2.485201 2.942335 0.000000 11 H 3.719163 4.921235 2.770209 2.700934 1.080318 12 H 2.437711 5.610990 3.485591 4.022485 1.080306 13 H 4.924299 3.717116 2.140995 1.080640 2.700727 14 H 5.614727 2.437361 2.138065 1.080454 4.022283 15 S 4.334865 3.417216 3.138103 3.814742 4.238852 16 O 3.445885 4.326581 3.541055 4.444672 3.870393 17 H 2.492309 4.308284 3.964665 5.306146 4.573847 18 H 4.305011 2.495817 3.472305 4.573857 5.304728 19 O 5.355933 3.559575 3.357929 3.515664 4.572771 11 12 13 14 15 11 H 0.000000 12 H 1.801187 0.000000 13 H 2.084153 3.723730 0.000000 14 H 3.723063 5.102493 1.800921 0.000000 15 S 4.647350 4.870724 4.437011 4.181120 0.000000 16 O 4.498398 4.210955 4.910690 5.069372 1.408946 17 H 5.561481 4.764302 6.003263 5.938895 4.205667 18 H 6.002416 5.935435 5.561303 4.766776 3.759493 19 O 4.656953 5.342629 4.025383 3.654242 1.408860 16 17 18 19 16 O 0.000000 17 H 3.661027 0.000000 18 H 4.086142 2.459225 0.000000 19 O 2.622483 5.460731 4.679217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200912 0.8975549 0.8012127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4071826176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000516 -0.000157 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472251347E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000514412 -0.000130074 0.000365338 2 6 0.000459740 -0.000114112 0.000327881 3 6 0.000676988 -0.000148014 0.000485001 4 6 0.000646851 -0.000144960 0.000479387 5 6 0.000409303 -0.000111042 0.000270953 6 1 0.000071698 -0.000011780 0.000058802 7 1 0.000034942 -0.000009145 0.000024739 8 6 0.000370989 -0.000100575 0.000253071 9 6 0.000224691 -0.000077088 0.000129572 10 6 0.000145743 -0.000081129 0.000100168 11 1 -0.000009364 -0.000010396 -0.000006123 12 1 0.000014082 -0.000006724 0.000009579 13 1 0.000011317 -0.000005558 0.000005522 14 1 0.000015682 -0.000005691 0.000007928 15 16 -0.001653088 0.000448758 -0.001427608 16 8 -0.001579322 0.000324241 -0.001165342 17 1 0.000066639 -0.000011482 0.000050363 18 1 0.000042356 -0.000010703 0.000030042 19 8 -0.000463657 0.000205472 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653088 RMS 0.000457226 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361486 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93214 # 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 -0.096698 -1.302653 1.689202 2 6 0 0.080479 0.032454 1.741969 3 6 0 1.403067 -1.524520 -0.218521 4 6 0 0.587082 -2.105234 0.682568 5 6 0 1.649223 -0.071152 -0.235016 6 1 0 1.907849 -2.109231 -0.988691 7 1 0 -0.419135 0.645558 2.493037 8 6 0 0.981915 0.741798 0.816436 9 6 0 1.176144 2.064838 0.946497 10 6 0 2.436579 0.469009 -1.180002 11 1 0 2.648446 1.525833 -1.252874 12 1 0 2.919400 -0.111613 -1.952535 13 1 0 1.827160 2.641184 0.304805 14 1 0 0.688864 2.666501 1.700111 15 16 0 -1.769820 0.199880 -0.634466 16 8 0 -1.244527 -0.737580 -1.545236 17 1 0 0.403051 -3.178008 0.686159 18 1 0 -0.748016 -1.826237 2.387611 19 8 0 -1.964525 1.594038 -0.582720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347845 0.000000 3 C 2.436786 2.831417 0.000000 4 C 1.457740 2.438993 1.347227 0.000000 5 C 2.875317 2.525898 1.474158 2.471355 0.000000 6 H 3.440914 3.922065 1.090804 2.130152 2.188305 7 H 2.132050 1.090695 3.922015 3.443418 3.497721 8 C 2.470811 1.473895 2.526797 2.877396 1.487192 9 C 3.675831 2.442098 3.780510 4.219734 2.486410 10 C 4.217655 3.778849 2.442693 3.676484 1.343392 11 H 4.918532 4.218260 3.453333 4.602153 2.141225 12 H 4.876235 4.661500 2.702291 4.044502 2.136552 13 H 4.601264 3.452797 4.219812 4.920263 2.771252 14 H 4.046159 2.703718 4.664321 4.880083 3.487370 15 S 3.233632 3.016468 3.635076 3.550086 3.452951 16 O 3.478277 3.626887 3.064181 3.191924 3.245703 17 H 2.184675 3.394975 2.133660 1.088451 3.471896 18 H 1.089097 2.134945 3.392656 2.183460 3.962985 19 O 4.128102 3.467674 4.604207 4.668647 3.994112 6 7 8 9 10 6 H 0.000000 7 H 5.012598 0.000000 8 C 3.499172 2.187051 0.000000 9 C 4.658669 2.636486 1.343531 0.000000 10 C 2.638839 4.655909 2.485202 2.942341 0.000000 11 H 3.719135 4.921055 2.770213 2.701006 1.080313 12 H 2.437767 5.610903 3.485593 4.022471 1.080298 13 H 4.924031 3.717086 2.140998 1.080632 2.700813 14 H 5.614552 2.437336 2.138046 1.080451 4.022255 15 S 4.356916 3.435731 3.157663 3.828344 4.250157 16 O 3.482620 4.347642 3.566945 4.463399 3.890989 17 H 2.492353 4.308185 3.964460 5.305930 4.573678 18 H 4.305011 2.495806 3.472184 4.573802 5.304495 19 O 5.373481 3.570452 3.371269 3.524764 4.581720 11 12 13 14 15 11 H 0.000000 12 H 1.801159 0.000000 13 H 2.084438 3.723770 0.000000 14 H 3.723064 5.102454 1.800899 0.000000 15 S 4.654208 4.880893 4.447523 4.192803 0.000000 16 O 4.512622 4.230368 4.926861 5.085081 1.408640 17 H 5.561275 4.764189 6.003043 5.938693 4.227948 18 H 6.002122 5.935212 5.561247 4.766758 3.779177 19 O 4.661895 5.351483 4.032504 3.660870 1.408640 16 17 18 19 16 O 0.000000 17 H 3.694500 0.000000 18 H 4.110838 2.459102 0.000000 19 O 2.623219 5.476121 4.690527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183689 0.8887708 0.7949232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9315838858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859556274E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000492001 -0.000120226 0.000352811 2 6 0.000428213 -0.000104033 0.000306148 3 6 0.000595618 -0.000129429 0.000427056 4 6 0.000596301 -0.000131905 0.000443672 5 6 0.000367476 -0.000099541 0.000244058 6 1 0.000061566 -0.000010375 0.000049624 7 1 0.000032588 -0.000008348 0.000023105 8 6 0.000341734 -0.000091202 0.000233218 9 6 0.000220996 -0.000071785 0.000130036 10 6 0.000147457 -0.000076696 0.000101184 11 1 -0.000005493 -0.000009460 -0.000003588 12 1 0.000013830 -0.000006421 0.000009459 13 1 0.000011729 -0.000005271 0.000006038 14 1 0.000016490 -0.000005401 0.000008978 15 16 -0.001562735 0.000405281 -0.001328879 16 8 -0.001428803 0.000305415 -0.001060562 17 1 0.000061548 -0.000010105 0.000046503 18 1 0.000041814 -0.000010094 0.000030211 19 8 -0.000432328 0.000179594 -0.000019071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562735 RMS 0.000422080 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23725 # 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 -0.087728 -1.304693 1.695726 2 6 0 0.088282 0.030515 1.747562 3 6 0 1.413453 -1.526868 -0.210925 4 6 0 0.597817 -2.107530 0.690429 5 6 0 1.655619 -0.072938 -0.230532 6 1 0 1.920862 -2.112038 -0.979003 7 1 0 -0.412105 0.643766 2.497964 8 6 0 0.988032 0.740099 0.820642 9 6 0 1.180230 2.063599 0.948928 10 6 0 2.439427 0.467644 -1.178228 11 1 0 2.647962 1.524946 -1.253676 12 1 0 2.922461 -0.113069 -1.950547 13 1 0 1.829879 2.640211 0.306103 14 1 0 0.692598 2.665382 1.702212 15 16 0 -1.780524 0.202528 -0.643391 16 8 0 -1.263456 -0.733711 -1.559668 17 1 0 0.416171 -3.180724 0.696066 18 1 0 -0.738730 -1.828388 2.394307 19 8 0 -1.970463 1.596789 -0.583065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436847 2.831464 0.000000 4 C 1.457786 2.438933 1.347170 0.000000 5 C 2.875231 2.525887 1.474091 2.471169 0.000000 6 H 3.440990 3.922122 1.090794 2.130134 2.188263 7 H 2.131971 1.090673 3.922039 3.443364 3.497691 8 C 2.470669 1.473852 2.526709 2.877188 1.487169 9 C 3.675706 2.442048 3.780358 4.219519 2.486345 10 C 4.217500 3.778785 2.442618 3.676265 1.343396 11 H 4.918316 4.218141 3.453247 4.601904 2.141215 12 H 4.876117 4.661459 2.702262 4.044329 2.136574 13 H 4.601145 3.452749 4.219630 4.920033 2.771195 14 H 4.046041 2.703660 4.664192 4.879895 3.487306 15 S 3.257106 3.039519 3.657776 3.573786 3.471802 16 O 3.507983 3.653629 3.100653 3.227174 3.274785 17 H 2.184657 3.394880 2.133645 1.088473 3.471765 18 H 1.089071 2.134888 3.392644 2.183456 3.962865 19 O 4.142001 3.481877 4.620239 4.683996 4.007585 6 7 8 9 10 6 H 0.000000 7 H 5.012633 0.000000 8 C 3.499083 2.187023 0.000000 9 C 4.658476 2.636469 1.343521 0.000000 10 C 2.638818 4.655819 2.485209 2.942353 0.000000 11 H 3.719110 4.920903 2.770225 2.701083 1.080309 12 H 2.437822 5.610827 3.485600 4.022463 1.080290 13 H 4.923784 3.717060 2.141000 1.080624 2.700895 14 H 5.614382 2.437318 2.138027 1.080447 4.022238 15 S 4.378368 3.454760 3.177621 3.842542 4.261963 16 O 3.518073 4.368824 3.592658 4.482142 3.911533 17 H 2.492397 4.308086 3.964266 5.305719 4.573526 18 H 4.305009 2.495792 3.472068 4.573739 5.304287 19 O 5.390229 3.581825 3.384819 3.534371 4.590896 11 12 13 14 15 11 H 0.000000 12 H 1.801131 0.000000 13 H 2.084703 3.723810 0.000000 14 H 3.723079 5.102424 1.800878 0.000000 15 S 4.661837 4.891454 4.458570 4.205215 0.000000 16 O 4.527069 4.249691 4.942992 5.100965 1.408356 17 H 5.561090 4.764091 6.002827 5.938493 4.250413 18 H 6.001859 5.935014 5.561180 4.766725 3.799679 19 O 4.667412 5.360441 4.040043 3.668279 1.408431 16 17 18 19 16 O 0.000000 17 H 3.727916 0.000000 18 H 4.136131 2.458990 0.000000 19 O 2.623898 5.491524 4.702525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166818 0.8800089 0.7886195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4582507234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054107741E-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=2.12D-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=6.73D-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=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468993 -0.000110679 0.000340009 2 6 0.000403882 -0.000095333 0.000290402 3 6 0.000522924 -0.000113404 0.000376024 4 6 0.000546007 -0.000119177 0.000407972 5 6 0.000330866 -0.000089258 0.000221024 6 1 0.000052655 -0.000009188 0.000041742 7 1 0.000031231 -0.000007689 0.000022353 8 6 0.000317057 -0.000082793 0.000217232 9 6 0.000214603 -0.000066303 0.000128188 10 6 0.000146067 -0.000071917 0.000100742 11 1 -0.000002399 -0.000008523 -0.000001514 12 1 0.000013211 -0.000006056 0.000009113 13 1 0.000011478 -0.000004938 0.000006094 14 1 0.000016925 -0.000005060 0.000009667 15 16 -0.001476714 0.000366122 -0.001238991 16 8 -0.001290163 0.000286390 -0.000966156 17 1 0.000056209 -0.000008881 0.000042468 18 1 0.000040980 -0.000009419 0.000030083 19 8 -0.000403812 0.000156106 -0.000036454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476714 RMS 0.000389976 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54236 # 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 -0.078441 -1.306745 1.702546 2 6 0 0.096321 0.028585 1.753371 3 6 0 1.423353 -1.529102 -0.203669 4 6 0 0.608459 -2.109775 0.698272 5 6 0 1.661895 -0.074675 -0.226121 6 1 0 1.932865 -2.114639 -0.970061 7 1 0 -0.404696 0.641964 2.503216 8 6 0 0.994223 0.738427 0.824920 9 6 0 1.184517 2.062355 0.951513 10 6 0 2.442454 0.466258 -1.176300 11 1 0 2.648028 1.523968 -1.254047 12 1 0 2.925599 -0.114539 -1.948474 13 1 0 1.832717 2.639235 0.307480 14 1 0 0.696728 2.664229 1.704616 15 16 0 -1.791505 0.205103 -0.652450 16 8 0 -1.282021 -0.729762 -1.573960 17 1 0 0.429108 -3.183364 0.705882 18 1 0 -0.728869 -1.830576 2.401521 19 8 0 -1.976498 1.599440 -0.583685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436901 2.831503 0.000000 4 C 1.457826 2.438873 1.347119 0.000000 5 C 2.875156 2.525880 1.474030 2.471004 0.000000 6 H 3.441057 3.922166 1.090785 2.130120 2.188224 7 H 2.131896 1.090650 3.922055 3.443308 3.497663 8 C 2.470539 1.473813 2.526626 2.876997 1.487147 9 C 3.675588 2.442001 3.780219 4.219318 2.486284 10 C 4.217369 3.778739 2.442547 3.676071 1.343399 11 H 4.918131 4.218050 3.453167 4.601682 2.141203 12 H 4.876019 4.661433 2.702236 4.044177 2.136595 13 H 4.601031 3.452704 4.219465 4.919819 2.771139 14 H 4.045926 2.703605 4.664071 4.879716 3.487246 15 S 3.281200 3.063172 3.680243 3.597629 3.490845 16 O 3.537938 3.680496 3.136191 3.262114 3.303400 17 H 2.184638 3.394789 2.133632 1.088493 3.471648 18 H 1.089046 2.134834 3.392633 2.183450 3.962756 19 O 4.156366 3.496569 4.635857 4.699328 4.020996 6 7 8 9 10 6 H 0.000000 7 H 5.012654 0.000000 8 C 3.498999 2.186997 0.000000 9 C 4.658299 2.636454 1.343511 0.000000 10 C 2.638796 4.655745 2.485222 2.942366 0.000000 11 H 3.719082 4.920780 2.770244 2.701152 1.080304 12 H 2.437871 5.610767 3.485610 4.022457 1.080281 13 H 4.923561 3.717037 2.141001 1.080616 2.700964 14 H 5.614224 2.437304 2.138008 1.080441 4.022227 15 S 4.399206 3.474523 3.198021 3.857304 4.274228 16 O 3.552192 4.390296 3.618217 4.500861 3.931960 17 H 2.492437 4.307989 3.964085 5.305520 4.573391 18 H 4.305007 2.495773 3.471958 4.573673 5.304105 19 O 5.406180 3.593922 3.398631 3.544452 4.600264 11 12 13 14 15 11 H 0.000000 12 H 1.801105 0.000000 13 H 2.084926 3.723841 0.000000 14 H 3.723097 5.102400 1.800857 0.000000 15 S 4.670201 4.902339 4.470061 4.218336 0.000000 16 O 4.541688 4.268821 4.958986 5.116999 1.408094 17 H 5.560926 4.764007 6.002624 5.938302 4.272926 18 H 6.001631 5.934844 5.561109 4.766684 3.820984 19 O 4.673470 5.369444 4.047896 3.676443 1.408235 16 17 18 19 16 O 0.000000 17 H 3.761091 0.000000 18 H 4.161997 2.458889 0.000000 19 O 2.624523 5.506826 4.715192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150193 0.8712788 0.7823119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9872920543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000552 -0.000155 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073633650E-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=3.02D-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 0.000446236 -0.000101638 0.000327459 2 6 0.000385030 -0.000087632 0.000279100 3 6 0.000457767 -0.000099494 0.000330944 4 6 0.000497083 -0.000106994 0.000373233 5 6 0.000298558 -0.000080012 0.000201199 6 1 0.000044763 -0.000008172 0.000034950 7 1 0.000030599 -0.000007112 0.000022234 8 6 0.000295954 -0.000075199 0.000204256 9 6 0.000206349 -0.000060797 0.000124766 10 6 0.000142503 -0.000067020 0.000099336 11 1 0.000000082 -0.000007609 0.000000192 12 1 0.000012346 -0.000005663 0.000008631 13 1 0.000010756 -0.000004595 0.000005851 14 1 0.000017074 -0.000004689 0.000010077 15 16 -0.001394430 0.000330781 -0.001157099 16 8 -0.001163678 0.000267593 -0.000881838 17 1 0.000050818 -0.000007827 0.000038422 18 1 0.000039995 -0.000008723 0.000029762 19 8 -0.000377805 0.000134803 -0.000051476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394430 RMS 0.000360722 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84747 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068853 -1.308796 1.709666 2 6 0 0.104672 0.026659 1.759468 3 6 0 1.432748 -1.531222 -0.196757 4 6 0 0.618934 -2.111956 0.706053 5 6 0 1.668052 -0.076364 -0.221765 6 1 0 1.943843 -2.117042 -0.961865 7 1 0 -0.396750 0.640134 2.508930 8 6 0 1.000514 0.736782 0.829299 9 6 0 1.188970 2.061121 0.954230 10 6 0 2.445627 0.464859 -1.174228 11 1 0 2.648614 1.522914 -1.254001 12 1 0 2.928754 -0.116009 -1.946348 13 1 0 1.835581 2.638279 0.308863 14 1 0 0.701222 2.663058 1.707298 15 16 0 -1.802743 0.207600 -0.661648 16 8 0 -1.300194 -0.725747 -1.588121 17 1 0 0.441727 -3.185904 0.715516 18 1 0 -0.718453 -1.832787 2.409252 19 8 0 -1.982632 1.601983 -0.584586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436950 2.831536 0.000000 4 C 1.457859 2.438815 1.347075 0.000000 5 C 2.875092 2.525877 1.473976 2.470856 0.000000 6 H 3.441117 3.922201 1.090777 2.130109 2.188190 7 H 2.131823 1.090628 3.922065 3.443251 3.497638 8 C 2.470421 1.473778 2.526551 2.876821 1.487128 9 C 3.675478 2.441955 3.780096 4.219135 2.486227 10 C 4.217262 3.778711 2.442481 3.675900 1.343402 11 H 4.917980 4.217987 3.453092 4.601488 2.141192 12 H 4.875944 4.661423 2.702209 4.044046 2.136616 13 H 4.600926 3.452660 4.219321 4.919626 2.771086 14 H 4.045819 2.703552 4.663963 4.879552 3.487188 15 S 3.305898 3.087520 3.702436 3.621529 3.510065 16 O 3.568129 3.707575 3.170750 3.296644 3.331533 17 H 2.184619 3.394702 2.133620 1.088511 3.471542 18 H 1.089022 2.134782 3.392623 2.183444 3.962661 19 O 4.171184 3.511847 4.651043 4.714577 4.034350 6 7 8 9 10 6 H 0.000000 7 H 5.012665 0.000000 8 C 3.498921 2.186972 0.000000 9 C 4.658143 2.636438 1.343502 0.000000 10 C 2.638768 4.655693 2.485239 2.942375 0.000000 11 H 3.719049 4.920690 2.770267 2.701205 1.080300 12 H 2.437907 5.610724 3.485625 4.022448 1.080272 13 H 4.923368 3.717012 2.141000 1.080609 2.701013 14 H 5.614081 2.437289 2.137990 1.080435 4.022216 15 S 4.419390 3.495207 3.218883 3.872590 4.286907 16 O 3.584923 4.412218 3.643648 4.519526 3.952217 17 H 2.492474 4.307893 3.963919 5.305339 4.573272 18 H 4.305003 2.495750 3.471856 4.573606 5.303952 19 O 5.421318 3.606940 3.412741 3.554971 4.609794 11 12 13 14 15 11 H 0.000000 12 H 1.801080 0.000000 13 H 2.085091 3.723856 0.000000 14 H 3.723112 5.102376 1.800835 0.000000 15 S 4.679264 4.913476 4.481907 4.232142 0.000000 16 O 4.556445 4.287669 4.974766 5.133172 1.407851 17 H 5.560783 4.763935 6.002441 5.938125 4.295358 18 H 6.001441 5.934703 5.561039 4.766638 3.843085 19 O 4.680043 5.378438 4.055972 3.685334 1.408048 16 17 18 19 16 O 0.000000 17 H 3.793863 0.000000 18 H 4.188431 2.458798 0.000000 19 O 2.625096 5.521923 4.728516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133712 0.8625914 0.7760110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5188721762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112934813815E-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=2.15D-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 0.000424316 -0.000093227 0.000315469 2 6 0.000370231 -0.000080673 0.000270979 3 6 0.000399156 -0.000087345 0.000290978 4 6 0.000450352 -0.000095492 0.000340180 5 6 0.000269789 -0.000071669 0.000184006 6 1 0.000037718 -0.000007282 0.000029082 7 1 0.000030462 -0.000006599 0.000022512 8 6 0.000277576 -0.000068287 0.000193576 9 6 0.000196908 -0.000055396 0.000120344 10 6 0.000137526 -0.000062172 0.000097350 11 1 0.000002090 -0.000006732 0.000001608 12 1 0.000011338 -0.000005257 0.000008085 13 1 0.000009703 -0.000004272 0.000005432 14 1 0.000017026 -0.000004308 0.000010280 15 16 -0.001315343 0.000298793 -0.001082436 16 8 -0.001049309 0.000249360 -0.000807061 17 1 0.000045546 -0.000006939 0.000034507 18 1 0.000038972 -0.000008032 0.000029322 19 8 -0.000354057 0.000115530 -0.000064214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315343 RMS 0.000334112 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007287 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15257 # 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 -0.058973 -1.310839 1.717091 2 6 0 0.113394 0.024733 1.765912 3 6 0 1.441611 -1.533227 -0.190195 4 6 0 0.629179 -2.114061 0.713738 5 6 0 1.674089 -0.078005 -0.217454 6 1 0 1.953768 -2.119252 -0.954424 7 1 0 -0.388136 0.638263 2.515223 8 6 0 1.006922 0.735162 0.833805 9 6 0 1.193556 2.059908 0.957059 10 6 0 2.448921 0.463457 -1.172019 11 1 0 2.649698 1.521796 -1.253542 12 1 0 2.931872 -0.117466 -1.944196 13 1 0 1.838386 2.637365 0.310191 14 1 0 0.706050 2.661885 1.710242 15 16 0 -1.814209 0.210012 -0.670988 16 8 0 -1.317953 -0.721681 -1.602166 17 1 0 0.453916 -3.188328 0.724893 18 1 0 -0.707490 -1.835011 2.417510 19 8 0 -1.988865 1.604408 -0.585770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436995 2.831564 0.000000 4 C 1.457888 2.438759 1.347036 0.000000 5 C 2.875039 2.525879 1.473927 2.470725 0.000000 6 H 3.441170 3.922229 1.090769 2.130100 2.188158 7 H 2.131751 1.090605 3.922069 3.443192 3.497618 8 C 2.470313 1.473745 2.526484 2.876661 1.487111 9 C 3.675379 2.441911 3.779992 4.218974 2.486174 10 C 4.217181 3.778704 2.442417 3.675750 1.343406 11 H 4.917863 4.217954 3.453020 4.601320 2.141181 12 H 4.875891 4.661431 2.702180 4.043933 2.136636 13 H 4.600832 3.452617 4.219201 4.919460 2.771036 14 H 4.045720 2.703500 4.663869 4.879405 3.487135 15 S 3.331181 3.112630 3.724300 3.645399 3.529429 16 O 3.598555 3.734948 3.204287 3.330684 3.359175 17 H 2.184600 3.394619 2.133609 1.088527 3.471448 18 H 1.088998 2.134731 3.392614 2.183437 3.962578 19 O 4.186444 3.527786 4.665768 4.729682 4.047641 6 7 8 9 10 6 H 0.000000 7 H 5.012669 0.000000 8 C 3.498852 2.186948 0.000000 9 C 4.658011 2.636418 1.343493 0.000000 10 C 2.638733 4.655664 2.485260 2.942375 0.000000 11 H 3.719008 4.920635 2.770293 2.701234 1.080296 12 H 2.437926 5.610703 3.485641 4.022434 1.080263 13 H 4.923208 3.716985 2.141000 1.080602 2.701033 14 H 5.613957 2.437270 2.137973 1.080428 4.022203 15 S 4.438858 3.516963 3.240211 3.888355 4.299947 16 O 3.616204 4.434737 3.668976 4.538121 3.972268 17 H 2.492506 4.307799 3.963767 5.305181 4.573166 18 H 4.305000 2.495720 3.471760 4.573542 5.303829 19 O 5.435614 3.621039 3.427174 3.565894 4.619459 11 12 13 14 15 11 H 0.000000 12 H 1.801056 0.000000 13 H 2.085182 3.723851 0.000000 14 H 3.723115 5.102351 1.800813 0.000000 15 S 4.688989 4.924793 4.494020 4.246604 0.000000 16 O 4.571321 4.306166 4.990268 5.149481 1.407627 17 H 5.560659 4.763874 6.002286 5.937969 4.317591 18 H 6.001290 5.934593 5.560973 4.766592 3.865976 19 O 4.687111 5.387376 4.064185 3.694928 1.407873 16 17 18 19 16 O 0.000000 17 H 3.826103 0.000000 18 H 4.215443 2.458716 0.000000 19 O 2.625619 5.536726 4.742490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117289 0.8539586 0.7697285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0532259337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000564 -0.000149 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653195670E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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=1.86D-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 0.000403615 -0.000085505 0.000304204 2 6 0.000358292 -0.000074287 0.000264981 3 6 0.000346290 -0.000076689 0.000255474 4 6 0.000406371 -0.000084741 0.000309290 5 6 0.000243922 -0.000064116 0.000168963 6 1 0.000031384 -0.000006475 0.000024014 7 1 0.000030655 -0.000006147 0.000022990 8 6 0.000261258 -0.000061970 0.000184611 9 6 0.000186805 -0.000050203 0.000115346 10 6 0.000131718 -0.000057470 0.000095045 11 1 0.000003739 -0.000005911 0.000002800 12 1 0.000010257 -0.000004850 0.000007520 13 1 0.000008424 -0.000003993 0.000004940 14 1 0.000016848 -0.000003934 0.000010332 15 16 -0.001238929 0.000269744 -0.001014219 16 8 -0.000946762 0.000231972 -0.000741099 17 1 0.000040503 -0.000006186 0.000030808 18 1 0.000037979 -0.000007361 0.000028799 19 8 -0.000332367 0.000098121 -0.000074799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238929 RMS 0.000309921 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011776 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45768 # 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 -0.048809 -1.312866 1.724829 2 6 0 0.122532 0.022808 1.772750 3 6 0 1.449909 -1.535115 -0.183992 4 6 0 0.639141 -2.116082 0.721297 5 6 0 1.679995 -0.079594 -0.213181 6 1 0 1.962600 -2.121272 -0.947752 7 1 0 -0.378753 0.636345 2.522185 8 6 0 1.013455 0.733571 0.838455 9 6 0 1.198245 2.058727 0.959983 10 6 0 2.452312 0.462059 -1.169679 11 1 0 2.651267 1.520624 -1.252670 12 1 0 2.934909 -0.118901 -1.942036 13 1 0 1.841063 2.636510 0.311417 14 1 0 0.711189 2.660722 1.713432 15 16 0 -1.825864 0.212334 -0.680467 16 8 0 -1.335290 -0.717578 -1.616114 17 1 0 0.465581 -3.190622 0.733957 18 1 0 -0.695983 -1.837237 2.426306 19 8 0 -1.995196 1.606706 -0.587233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437037 2.831588 0.000000 4 C 1.457912 2.438706 1.347002 0.000000 5 C 2.874997 2.525885 1.473883 2.470609 0.000000 6 H 3.441218 3.922251 1.090762 2.130093 2.188129 7 H 2.131681 1.090582 3.922071 3.443132 3.497605 8 C 2.470217 1.473715 2.526426 2.876519 1.487095 9 C 3.675292 2.441867 3.779910 4.218839 2.486125 10 C 4.217125 3.778717 2.442354 3.675621 1.343410 11 H 4.917782 4.217952 3.452952 4.601177 2.141169 12 H 4.875862 4.661457 2.702148 4.043838 2.136655 13 H 4.600752 3.452576 4.219110 4.919324 2.770987 14 H 4.045631 2.703447 4.663794 4.879281 3.487084 15 S 3.357024 3.138541 3.745765 3.669156 3.548891 16 O 3.629229 3.762687 3.236769 3.364176 3.386323 17 H 2.184581 3.394540 2.133597 1.088540 3.471364 18 H 1.088976 2.134682 3.392607 2.183430 3.962508 19 O 4.202137 3.544436 4.679999 4.744590 4.060856 6 7 8 9 10 6 H 0.000000 7 H 5.012669 0.000000 8 C 3.498792 2.186926 0.000000 9 C 4.657906 2.636393 1.343486 0.000000 10 C 2.638687 4.655660 2.485283 2.942363 0.000000 11 H 3.718958 4.920620 2.770322 2.701233 1.080292 12 H 2.437924 5.610706 3.485660 4.022411 1.080254 13 H 4.923085 3.716953 2.141000 1.080595 2.701020 14 H 5.613858 2.437244 2.137957 1.080419 4.022184 15 S 4.457535 3.539900 3.261984 3.904546 4.313292 16 O 3.645977 4.457980 3.694231 4.556637 3.992089 17 H 2.492533 4.307707 3.963632 5.305050 4.573074 18 H 4.304998 2.495684 3.471672 4.573482 5.303738 19 O 5.449032 3.636340 3.441937 3.577187 4.629233 11 12 13 14 15 11 H 0.000000 12 H 1.801034 0.000000 13 H 2.085186 3.723821 0.000000 14 H 3.723101 5.102321 1.800790 0.000000 15 S 4.699334 4.936217 4.506309 4.261689 0.000000 16 O 4.586313 4.324261 5.005446 5.165933 1.407421 17 H 5.560553 4.763821 6.002163 5.937838 4.339519 18 H 6.001181 5.934515 5.560914 4.766546 3.889654 19 O 4.694660 5.396217 4.072463 3.705203 1.407707 16 17 18 19 16 O 0.000000 17 H 3.857709 0.000000 18 H 4.243054 2.458643 0.000000 19 O 2.626093 5.551155 4.757112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100847 0.8453933 0.7634764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5906550438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000567 -0.000145 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243065185E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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 0.000384308 -0.000078491 0.000293673 2 6 0.000348263 -0.000068362 0.000260251 3 6 0.000298515 -0.000067300 0.000223888 4 6 0.000365446 -0.000074744 0.000280824 5 6 0.000220480 -0.000057286 0.000155693 6 1 0.000025651 -0.000005713 0.000019654 7 1 0.000031052 -0.000005763 0.000023503 8 6 0.000246449 -0.000056174 0.000176877 9 6 0.000176417 -0.000045297 0.000110077 10 6 0.000125501 -0.000052975 0.000092590 11 1 0.000005096 -0.000005160 0.000003804 12 1 0.000009166 -0.000004445 0.000006983 13 1 0.000007006 -0.000003784 0.000004454 14 1 0.000016584 -0.000003577 0.000010265 15 16 -0.001164724 0.000243250 -0.000951646 16 8 -0.000855483 0.000215618 -0.000683104 17 1 0.000035767 -0.000005537 0.000027391 18 1 0.000037069 -0.000006721 0.000028210 19 8 -0.000312562 0.000082460 -0.000083386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164724 RMS 0.000287905 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068275 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76278 # 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 -0.038366 -1.314870 1.732888 2 6 0 0.132117 0.020883 1.780014 3 6 0 1.457613 -1.536883 -0.178157 4 6 0 0.648773 -2.118009 0.728709 5 6 0 1.685758 -0.081130 -0.208943 6 1 0 1.970300 -2.123103 -0.941863 7 1 0 -0.368526 0.634377 2.529882 8 6 0 1.020112 0.732013 0.843258 9 6 0 1.203007 2.057589 0.962990 10 6 0 2.455782 0.460671 -1.167211 11 1 0 2.653310 1.519407 -1.251385 12 1 0 2.937833 -0.120308 -1.939882 13 1 0 1.843549 2.635727 0.312502 14 1 0 0.716613 2.659579 1.716856 15 16 0 -1.837660 0.214559 -0.690075 16 8 0 -1.352208 -0.713448 -1.629991 17 1 0 0.476649 -3.192777 0.742665 18 1 0 -0.683928 -1.839460 2.435652 19 8 0 -2.001624 1.608867 -0.588970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437075 2.831609 0.000000 4 C 1.457933 2.438654 1.346973 0.000000 5 C 2.874965 2.525897 1.473844 2.470507 0.000000 6 H 3.441260 3.922271 1.090756 2.130087 2.188102 7 H 2.131611 1.090559 3.922069 3.443072 3.497598 8 C 2.470131 1.473687 2.526377 2.876393 1.487081 9 C 3.675218 2.441824 3.779850 4.218729 2.486079 10 C 4.217096 3.778752 2.442293 3.675512 1.343415 11 H 4.917736 4.217981 3.452885 4.601058 2.141158 12 H 4.875857 4.661502 2.702112 4.043758 2.136674 13 H 4.600687 3.452536 4.219049 4.919220 2.770941 14 H 4.045553 2.703394 4.663738 4.879179 3.487037 15 S 3.383395 3.165259 3.766753 3.692718 3.568388 16 O 3.660170 3.790857 3.268174 3.397085 3.412982 17 H 2.184563 3.394467 2.133586 1.088553 3.471289 18 H 1.088954 2.134635 3.392602 2.183423 3.962451 19 O 4.218251 3.561829 4.693701 4.759253 4.073978 6 7 8 9 10 6 H 0.000000 7 H 5.012665 0.000000 8 C 3.498742 2.186904 0.000000 9 C 4.657831 2.636361 1.343480 0.000000 10 C 2.638630 4.655683 2.485308 2.942337 0.000000 11 H 3.718896 4.920645 2.770352 2.701198 1.080289 12 H 2.437899 5.610735 3.485680 4.022377 1.080245 13 H 4.923004 3.716915 2.141000 1.080589 2.700972 14 H 5.613784 2.437208 2.137943 1.080410 4.022157 15 S 4.475334 3.564088 3.284163 3.921102 4.326878 16 O 3.674195 4.482054 3.719438 4.575076 4.011672 17 H 2.492555 4.307617 3.963514 5.304948 4.572995 18 H 4.304995 2.495641 3.471591 4.573428 5.303678 19 O 5.461531 3.652927 3.457028 3.588815 4.639094 11 12 13 14 15 11 H 0.000000 12 H 1.801013 0.000000 13 H 2.085096 3.723764 0.000000 14 H 3.723069 5.102286 1.800768 0.000000 15 S 4.710255 4.947674 4.518685 4.277354 0.000000 16 O 4.601430 4.341923 5.020271 5.182540 1.407232 17 H 5.560464 4.763775 6.002076 5.937735 4.361044 18 H 6.001115 5.934470 5.560864 4.766501 3.914110 19 O 4.702681 5.404928 4.080742 3.716133 1.407551 16 17 18 19 16 O 0.000000 17 H 3.888609 0.000000 18 H 4.271294 2.458579 0.000000 19 O 2.626521 5.565147 4.772380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084333 0.8369090 0.7572667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1315146224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717320873E-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=6.52D-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 0.000366392 -0.000072154 0.000283748 2 6 0.000339400 -0.000062846 0.000256127 3 6 0.000255325 -0.000059016 0.000195799 4 6 0.000327701 -0.000065476 0.000254873 5 6 0.000199109 -0.000051127 0.000143883 6 1 0.000020431 -0.000004958 0.000015943 7 1 0.000031561 -0.000005459 0.000023923 8 6 0.000232751 -0.000050846 0.000170014 9 6 0.000165986 -0.000040721 0.000104723 10 6 0.000119144 -0.000048722 0.000090067 11 1 0.000006220 -0.000004498 0.000004656 12 1 0.000008099 -0.000004040 0.000006494 13 1 0.000005508 -0.000003657 0.000004028 14 1 0.000016266 -0.000003243 0.000010100 15 16 -0.001092285 0.000218964 -0.000893904 16 8 -0.000774751 0.000200439 -0.000632151 17 1 0.000031377 -0.000004949 0.000024287 18 1 0.000036263 -0.000006114 0.000027550 19 8 -0.000294497 0.000068424 -0.000090160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092285 RMS 0.000267809 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183866 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06788 # 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 -0.027650 -1.316846 1.741272 2 6 0 0.142164 0.018963 1.787724 3 6 0 1.464693 -1.538529 -0.172698 4 6 0 0.658042 -2.119837 0.735961 5 6 0 1.691363 -0.082608 -0.204739 6 1 0 1.976831 -2.124746 -0.936767 7 1 0 -0.357406 0.632358 2.538356 8 6 0 1.026889 0.730489 0.848219 9 6 0 1.207818 2.056499 0.966068 10 6 0 2.459314 0.459300 -1.164617 11 1 0 2.655819 1.518151 -1.249685 12 1 0 2.940617 -0.121680 -1.937741 13 1 0 1.845797 2.635026 0.313420 14 1 0 0.722301 2.658465 1.720504 15 16 0 -1.849540 0.216683 -0.699800 16 8 0 -1.368723 -0.709304 -1.643824 17 1 0 0.487064 -3.194784 0.750990 18 1 0 -0.671322 -1.841672 2.445559 19 8 0 -2.008148 1.610882 -0.590971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437111 2.831628 0.000000 4 C 1.457950 2.438606 1.346946 0.000000 5 C 2.874945 2.525914 1.473809 2.470419 0.000000 6 H 3.441299 3.922288 1.090751 2.130082 2.188078 7 H 2.131543 1.090537 3.922066 3.443013 3.497599 8 C 2.470056 1.473662 2.526339 2.876284 1.487069 9 C 3.675156 2.441780 3.779815 4.218647 2.486038 10 C 4.217093 3.778809 2.442232 3.675421 1.343420 11 H 4.917727 4.218042 3.452821 4.600963 2.141148 12 H 4.875876 4.661567 2.702072 4.043694 2.136693 13 H 4.600637 3.452496 4.219019 4.919149 2.770898 14 H 4.045485 2.703340 4.663702 4.879100 3.486994 15 S 3.410252 3.192766 3.787182 3.716006 3.587848 16 O 3.691403 3.819512 3.298495 3.429396 3.439163 17 H 2.184546 3.394398 2.133574 1.088564 3.471224 18 H 1.088934 2.134589 3.392598 2.183417 3.962407 19 O 4.234774 3.579977 4.706842 4.773633 4.086987 6 7 8 9 10 6 H 0.000000 7 H 5.012660 0.000000 8 C 3.498705 2.186885 0.000000 9 C 4.657786 2.636321 1.343475 0.000000 10 C 2.638560 4.655735 2.485336 2.942296 0.000000 11 H 3.718822 4.920712 2.770384 2.701127 1.080285 12 H 2.437849 5.610790 3.485702 4.022333 1.080236 13 H 4.922964 3.716870 2.141000 1.080584 2.700885 14 H 5.613737 2.437162 2.137930 1.080400 4.022122 15 S 4.492166 3.589554 3.306691 3.937953 4.340639 16 O 3.700829 4.507044 3.744628 4.593448 4.031023 17 H 2.492572 4.307530 3.963412 5.304877 4.572926 18 H 4.304994 2.495592 3.471517 4.573379 5.303652 19 O 5.473074 3.670851 3.472435 3.600747 4.649024 11 12 13 14 15 11 H 0.000000 12 H 1.800993 0.000000 13 H 2.084909 3.723679 0.000000 14 H 3.723014 5.102244 1.800745 0.000000 15 S 4.721700 4.959092 4.531062 4.293546 0.000000 16 O 4.616691 4.359140 5.034728 5.199322 1.407060 17 H 5.560392 4.763735 6.002026 5.937661 4.382079 18 H 6.001092 5.934458 5.560822 4.766458 3.939328 19 O 4.711167 5.413486 4.088972 3.727694 1.407405 16 17 18 19 16 O 0.000000 17 H 3.918762 0.000000 18 H 4.300196 2.458522 0.000000 19 O 2.626904 5.578653 4.788293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067716 0.8285192 0.7511110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6761868276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087384887E-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=6.52D-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=7.30D-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=9.71D-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 0.000349750 -0.000066467 0.000274241 2 6 0.000331139 -0.000057675 0.000252091 3 6 0.000216319 -0.000051691 0.000170863 4 6 0.000293103 -0.000056884 0.000231389 5 6 0.000179540 -0.000045588 0.000133289 6 1 0.000015667 -0.000004182 0.000012839 7 1 0.000032116 -0.000005247 0.000024152 8 6 0.000219857 -0.000045962 0.000163742 9 6 0.000155662 -0.000036507 0.000099389 10 6 0.000112815 -0.000044728 0.000087523 11 1 0.000007142 -0.000003945 0.000005370 12 1 0.000007077 -0.000003637 0.000006062 13 1 0.000003970 -0.000003619 0.000003696 14 1 0.000015915 -0.000002942 0.000009857 15 16 -0.001021252 0.000196576 -0.000840162 16 8 -0.000703686 0.000186493 -0.000587325 17 1 0.000027349 -0.000004393 0.000021508 18 1 0.000035558 -0.000005540 0.000026794 19 8 -0.000278041 0.000055937 -0.000095318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021252 RMS 0.000249378 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365020 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37298 # 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 -0.016669 -1.318788 1.749980 2 6 0 0.152679 0.017048 1.795887 3 6 0 1.471126 -1.540051 -0.167618 4 6 0 0.666920 -2.121561 0.743043 5 6 0 1.696796 -0.084027 -0.200572 6 1 0 1.982165 -2.126201 -0.932468 7 1 0 -0.345368 0.630290 2.547625 8 6 0 1.033774 0.729005 0.853337 9 6 0 1.212650 2.055463 0.969206 10 6 0 2.462893 0.457947 -1.161899 11 1 0 2.658785 1.516861 -1.247573 12 1 0 2.943243 -0.123014 -1.935618 13 1 0 1.847766 2.634414 0.314152 14 1 0 0.728226 2.657386 1.724365 15 16 0 -1.861444 0.218702 -0.709624 16 8 0 -1.384862 -0.705152 -1.657644 17 1 0 0.496790 -3.196641 0.758919 18 1 0 -0.658163 -1.843871 2.456030 19 8 0 -2.014768 1.612743 -0.593227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437144 2.831644 0.000000 4 C 1.457965 2.438560 1.346923 0.000000 5 C 2.874934 2.525937 1.473778 2.470343 0.000000 6 H 3.441335 3.922303 1.090747 2.130077 2.188055 7 H 2.131475 1.090516 3.922062 3.442953 3.497608 8 C 2.469991 1.473638 2.526310 2.876190 1.487058 9 C 3.675106 2.441736 3.779802 4.218590 2.486000 10 C 4.217115 3.778886 2.442171 3.675348 1.343426 11 H 4.917752 4.218134 3.452760 4.600890 2.141139 12 H 4.875919 4.661651 2.702027 4.043644 2.136712 13 H 4.600601 3.452457 4.219019 4.919110 2.770858 14 H 4.045428 2.703285 4.663687 4.879045 3.486954 15 S 3.437546 3.221015 3.806968 3.738943 3.607194 16 O 3.722956 3.848698 3.327747 3.461115 3.464891 17 H 2.184530 3.394335 2.133563 1.088574 3.471167 18 H 1.088914 2.134544 3.392596 2.183411 3.962375 19 O 4.251694 3.598880 4.719398 4.787702 4.099867 6 7 8 9 10 6 H 0.000000 7 H 5.012654 0.000000 8 C 3.498678 2.186867 0.000000 9 C 4.657772 2.636275 1.343471 0.000000 10 C 2.638478 4.655814 2.485364 2.942240 0.000000 11 H 3.718737 4.920820 2.770416 2.701020 1.080283 12 H 2.437774 5.610873 3.485725 4.022278 1.080228 13 H 4.922965 3.716820 2.141002 1.080580 2.700762 14 H 5.613718 2.437105 2.137920 1.080389 4.022079 15 S 4.507945 3.616291 3.329496 3.955025 4.354502 16 O 3.725873 4.533016 3.769831 4.611769 4.050158 17 H 2.492583 4.307447 3.963327 5.304835 4.572868 18 H 4.304993 2.495537 3.471450 4.573336 5.303657 19 O 5.483636 3.690130 3.488144 3.612953 4.659012 11 12 13 14 15 11 H 0.000000 12 H 1.800975 0.000000 13 H 2.084626 3.723566 0.000000 14 H 3.722938 5.102195 1.800721 0.000000 15 S 4.733611 4.970397 4.543350 4.310206 0.000000 16 O 4.632124 4.375916 5.048818 5.216300 1.406904 17 H 5.560336 4.763701 6.002013 5.937615 4.402551 18 H 6.001112 5.934480 5.560788 4.766416 3.965282 19 O 4.720113 5.421876 4.097112 3.739857 1.407269 16 17 18 19 16 O 0.000000 17 H 3.948152 0.000000 18 H 4.329791 2.458473 0.000000 19 O 2.627243 5.591636 4.804844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050986 0.8202364 0.7450201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2250528275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000565 -0.000130 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363175156E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=4.00D-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=5.85D-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 0.000334184 -0.000061382 0.000264915 2 6 0.000323047 -0.000052829 0.000247762 3 6 0.000181169 -0.000045212 0.000148789 4 6 0.000261523 -0.000048910 0.000210246 5 6 0.000161576 -0.000040636 0.000123694 6 1 0.000011308 -0.000003362 0.000010308 7 1 0.000032668 -0.000005133 0.000024131 8 6 0.000207555 -0.000041471 0.000157856 9 6 0.000145521 -0.000032665 0.000094124 10 6 0.000106603 -0.000041003 0.000084964 11 1 0.000007884 -0.000003513 0.000005963 12 1 0.000006113 -0.000003232 0.000005691 13 1 0.000002428 -0.000003675 0.000003478 14 1 0.000015535 -0.000002671 0.000009533 15 16 -0.000951310 0.000175828 -0.000789663 16 8 -0.000641351 0.000173791 -0.000547715 17 1 0.000023679 -0.000003841 0.000019048 18 1 0.000034943 -0.000004995 0.000025928 19 8 -0.000263076 0.000044911 -0.000099050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951310 RMS 0.000232367 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635013 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67808 # 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 -0.005430 -1.320695 1.759010 2 6 0 0.163657 0.015143 1.804499 3 6 0 1.476898 -1.541448 -0.162915 4 6 0 0.675392 -2.123178 0.749952 5 6 0 1.702042 -0.085384 -0.196441 6 1 0 1.986290 -2.127471 -0.928958 7 1 0 -0.332405 0.628176 2.557689 8 6 0 1.040752 0.727562 0.858608 9 6 0 1.217481 2.054486 0.972395 10 6 0 2.466507 0.456617 -1.159061 11 1 0 2.662196 1.515540 -1.245055 12 1 0 2.945698 -0.124307 -1.933514 13 1 0 1.849424 2.633894 0.314688 14 1 0 0.734366 2.656346 1.728425 15 16 0 -1.873306 0.220613 -0.719525 16 8 0 -1.400661 -0.701000 -1.671482 17 1 0 0.505804 -3.198345 0.766447 18 1 0 -0.644456 -1.846053 2.467063 19 8 0 -2.021490 1.614444 -0.595726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437175 2.831659 0.000000 4 C 1.457977 2.438516 1.346903 0.000000 5 C 2.874934 2.525964 1.473750 2.470279 0.000000 6 H 3.441367 3.922317 1.090745 2.130073 2.188035 7 H 2.131408 1.090497 3.922057 3.442894 3.497625 8 C 2.469935 1.473617 2.526290 2.876111 1.487049 9 C 3.675068 2.441692 3.779811 4.218557 2.485965 10 C 4.217162 3.778982 2.442110 3.675292 1.343432 11 H 4.917811 4.218253 3.452700 4.600838 2.141131 12 H 4.875985 4.661753 2.701978 4.043608 2.136730 13 H 4.600579 3.452420 4.219048 4.919100 2.770821 14 H 4.045379 2.703229 4.663690 4.879011 3.486917 15 S 3.465217 3.249943 3.826034 3.761459 3.626343 16 O 3.754859 3.878452 3.355961 3.492266 3.490200 17 H 2.184516 3.394277 2.133551 1.088584 3.471119 18 H 1.088896 2.134500 3.392596 2.183407 3.962356 19 O 4.268996 3.618523 4.731353 4.801442 4.112607 6 7 8 9 10 6 H 0.000000 7 H 5.012648 0.000000 8 C 3.498663 2.186851 0.000000 9 C 4.657786 2.636222 1.343469 0.000000 10 C 2.638384 4.655918 2.485393 2.942169 0.000000 11 H 3.718641 4.920967 2.770448 2.700879 1.080281 12 H 2.437676 5.610980 3.485749 4.022211 1.080220 13 H 4.923006 3.716765 2.141005 1.080576 2.700604 14 H 5.613725 2.437038 2.137911 1.080378 4.022027 15 S 4.522592 3.644258 3.352497 3.972235 4.368394 16 O 3.749346 4.560018 3.795081 4.630060 4.069108 17 H 2.492590 4.307366 3.963257 5.304821 4.572820 18 H 4.304994 2.495476 3.471390 4.573297 5.303693 19 O 5.493202 3.710762 3.504137 3.625407 4.669051 11 12 13 14 15 11 H 0.000000 12 H 1.800958 0.000000 13 H 2.084253 3.723426 0.000000 14 H 3.722842 5.102139 1.800698 0.000000 15 S 4.745924 4.981519 4.555463 4.327263 0.000000 16 O 4.647762 4.392274 5.062553 5.233495 1.406764 17 H 5.560294 4.763673 6.002034 5.937596 4.422392 18 H 6.001173 5.934534 5.560763 4.766376 3.991932 19 O 4.729517 5.430092 4.105132 3.752596 1.407143 16 17 18 19 16 O 0.000000 17 H 3.976787 0.000000 18 H 4.360108 2.458431 0.000000 19 O 2.627539 5.604076 4.822026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034159 0.8120722 0.7390033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7784660685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000562 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553147407E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-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 0.000319476 -0.000056853 0.000255547 2 6 0.000314805 -0.000048278 0.000242879 3 6 0.000149593 -0.000039473 0.000129319 4 6 0.000232779 -0.000041495 0.000191263 5 6 0.000145063 -0.000036230 0.000114956 6 1 0.000007321 -0.000002485 0.000008314 7 1 0.000033177 -0.000005115 0.000023817 8 6 0.000195679 -0.000037358 0.000152170 9 6 0.000135602 -0.000029190 0.000088941 10 6 0.000100544 -0.000037550 0.000082362 11 1 0.000008462 -0.000003212 0.000006444 12 1 0.000005219 -0.000002830 0.000005385 13 1 0.000000900 -0.000003816 0.000003383 14 1 0.000015133 -0.000002436 0.000009140 15 16 -0.000882219 0.000156473 -0.000741763 16 8 -0.000586790 0.000162322 -0.000512440 17 1 0.000020352 -0.000003275 0.000016890 18 1 0.000034397 -0.000004477 0.000024926 19 8 -0.000249493 0.000035278 -0.000101534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882219 RMS 0.000216552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004033792 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98318 # 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 0.006056 -1.322563 1.768353 2 6 0 0.175086 0.013250 1.813547 3 6 0 1.482001 -1.542721 -0.158583 4 6 0 0.683445 -2.124688 0.756688 5 6 0 1.707093 -0.086679 -0.192350 6 1 0 1.989201 -2.128556 -0.926219 7 1 0 -0.318527 0.626020 2.568532 8 6 0 1.047809 0.726163 0.864023 9 6 0 1.222288 2.053569 0.975626 10 6 0 2.470146 0.455309 -1.156106 11 1 0 2.666039 1.514189 -1.242137 12 1 0 2.947976 -0.125561 -1.931428 13 1 0 1.850746 2.633468 0.315022 14 1 0 0.740691 2.655351 1.732670 15 16 0 -1.885057 0.222414 -0.729478 16 8 0 -1.416167 -0.696848 -1.685371 17 1 0 0.514096 -3.199895 0.773580 18 1 0 -0.630209 -1.848216 2.478644 19 8 0 -2.028322 1.615982 -0.598455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437204 2.831672 0.000000 4 C 1.457987 2.438475 1.346885 0.000000 5 C 2.874942 2.525996 1.473725 2.470225 0.000000 6 H 3.441397 3.922330 1.090744 2.130069 2.188016 7 H 2.131342 1.090478 3.922052 3.442836 3.497649 8 C 2.469887 1.473597 2.526278 2.876045 1.487041 9 C 3.675039 2.441648 3.779839 4.218545 2.485933 10 C 4.217230 3.779094 2.442050 3.675251 1.343438 11 H 4.917899 4.218397 3.452642 4.600806 2.141124 12 H 4.876073 4.661870 2.701926 4.043585 2.136749 13 H 4.600569 3.452384 4.219102 4.919117 2.770787 14 H 4.045338 2.703173 4.663709 4.878995 3.486884 15 S 3.493197 3.279469 3.844307 3.783488 3.645214 16 O 3.787143 3.908805 3.383187 3.522890 3.515134 17 H 2.184503 3.394225 2.133540 1.088593 3.471077 18 H 1.088879 2.134458 3.392598 2.183405 3.962348 19 O 4.286668 3.638889 4.742705 4.814842 4.125203 6 7 8 9 10 6 H 0.000000 7 H 5.012643 0.000000 8 C 3.498658 2.186837 0.000000 9 C 4.657826 2.636164 1.343468 0.000000 10 C 2.638279 4.656046 2.485422 2.942085 0.000000 11 H 3.718536 4.921147 2.770481 2.700708 1.080279 12 H 2.437557 5.611110 3.485773 4.022135 1.080212 13 H 4.923081 3.716705 2.141009 1.080573 2.700416 14 H 5.613754 2.436963 2.137904 1.080367 4.021967 15 S 4.536038 3.673389 3.375605 3.989499 4.382241 16 O 3.771290 4.588081 3.820412 4.648349 4.087910 17 H 2.492593 4.307289 3.963201 5.304832 4.572782 18 H 4.304997 2.495410 3.471337 4.573264 5.303757 19 O 5.501772 3.732725 3.520398 3.638087 4.679139 11 12 13 14 15 11 H 0.000000 12 H 1.800942 0.000000 13 H 2.083803 3.723264 0.000000 14 H 3.722727 5.102077 1.800674 0.000000 15 S 4.758569 4.992392 4.567317 4.344641 0.000000 16 O 4.663641 4.408248 5.075953 5.250931 1.406639 17 H 5.560267 4.763651 6.002085 5.937600 4.441545 18 H 6.001270 5.934617 5.560745 4.766336 4.019229 19 O 4.739379 5.438137 4.113015 3.765882 1.407026 16 17 18 19 16 O 0.000000 17 H 4.004698 0.000000 18 H 4.391174 2.458396 0.000000 19 O 2.627795 5.615963 4.839828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017270 0.8040362 0.7330683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3367347739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664405950E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-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=1.88D-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 0.000305412 -0.000052835 0.000245963 2 6 0.000306201 -0.000043997 0.000237256 3 6 0.000121350 -0.000034394 0.000112231 4 6 0.000206643 -0.000034591 0.000174217 5 6 0.000129877 -0.000032331 0.000106917 6 1 0.000003685 -0.000001544 0.000006823 7 1 0.000033613 -0.000005192 0.000023200 8 6 0.000184123 -0.000033592 0.000146588 9 6 0.000125914 -0.000026070 0.000083832 10 6 0.000094648 -0.000034363 0.000079711 11 1 0.000008888 -0.000003045 0.000006822 12 1 0.000004393 -0.000002430 0.000005134 13 1 -0.000000593 -0.000004039 0.000003408 14 1 0.000014704 -0.000002232 0.000008680 15 16 -0.000813899 0.000138302 -0.000695907 16 8 -0.000539037 0.000152033 -0.000480724 17 1 0.000017351 -0.000002685 0.000015014 18 1 0.000033893 -0.000003981 0.000023777 19 8 -0.000237164 0.000026987 -0.000102942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813899 RMS 0.000201744 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004663132 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28828 # 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 0.017776 -1.324392 1.777997 2 6 0 0.186949 0.011371 1.823014 3 6 0 1.486434 -1.543869 -0.154611 4 6 0 0.691076 -2.126090 0.763257 5 6 0 1.711938 -0.087911 -0.188298 6 1 0 1.990911 -2.129461 -0.924226 7 1 0 -0.303753 0.623825 2.580126 8 6 0 1.054928 0.724810 0.869573 9 6 0 1.227049 2.052714 0.978889 10 6 0 2.473798 0.454024 -1.153036 11 1 0 2.670298 1.512809 -1.238834 12 1 0 2.950074 -0.126778 -1.929357 13 1 0 1.851711 2.633135 0.315155 14 1 0 0.747175 2.654401 1.737087 15 16 0 -1.896628 0.224106 -0.739456 16 8 0 -1.431431 -0.692697 -1.699346 17 1 0 0.521667 -3.201293 0.780331 18 1 0 -0.615433 -1.850360 2.490757 19 8 0 -2.035276 1.617354 -0.601406 --------------------------------------------------------------------- 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 1.457995 2.438436 1.346869 0.000000 5 C 2.874959 2.526030 1.473703 2.470180 0.000000 6 H 3.441425 3.922342 1.090744 2.130065 2.187999 7 H 2.131277 1.090462 3.922047 3.442780 3.497678 8 C 2.469848 1.473579 2.526273 2.875991 1.487034 9 C 3.675018 2.441605 3.779882 4.218550 2.485905 10 C 4.217317 3.779220 2.441990 3.675223 1.343445 11 H 4.918013 4.218561 3.452587 4.600791 2.141118 12 H 4.876179 4.661999 2.701872 4.043574 2.136767 13 H 4.600569 3.452349 4.219178 4.919155 2.770757 14 H 4.045304 2.703117 4.663742 4.878994 3.486854 15 S 3.521414 3.309502 3.861720 3.804967 3.663725 16 O 3.819837 3.939783 3.409492 3.553035 3.539746 17 H 2.184491 3.394177 2.133529 1.088601 3.471042 18 H 1.088863 2.134418 3.392603 2.183403 3.962350 19 O 4.304701 3.659956 4.753461 4.827905 4.137656 6 7 8 9 10 6 H 0.000000 7 H 5.012639 0.000000 8 C 3.498662 2.186826 0.000000 9 C 4.657888 2.636103 1.343467 0.000000 10 C 2.638167 4.656192 2.485451 2.941990 0.000000 11 H 3.718424 4.921355 2.770513 2.700512 1.080278 12 H 2.437421 5.611259 3.485798 4.022051 1.080204 13 H 4.923185 3.716644 2.141015 1.080571 2.700204 14 H 5.613804 2.436884 2.137899 1.080356 4.021902 15 S 4.548227 3.703600 3.398730 4.006729 4.395968 16 O 3.791771 4.617225 3.845862 4.666663 4.106610 17 H 2.492592 4.307216 3.963158 5.304864 4.572753 18 H 4.305001 2.495340 3.471289 4.573234 5.303844 19 O 5.509357 3.755984 3.536916 3.650977 4.689284 11 12 13 14 15 11 H 0.000000 12 H 1.800928 0.000000 13 H 2.083290 3.723083 0.000000 14 H 3.722599 5.102012 1.800650 0.000000 15 S 4.771472 5.002949 4.578828 4.362258 0.000000 16 O 4.679799 4.423885 5.089046 5.268630 1.406529 17 H 5.560252 4.763634 6.002162 5.937624 4.459962 18 H 6.001399 5.934727 5.560734 4.766297 4.047116 19 O 4.749702 5.446022 4.120747 3.779689 1.406919 16 17 18 19 16 O 0.000000 17 H 4.031928 0.000000 18 H 4.423008 2.458368 0.000000 19 O 2.628010 5.627301 4.858237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000373 0.7961368 0.7272213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9001170298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123702870766E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=7.26D-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=6.33D-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 0.000291798 -0.000049273 0.000236019 2 6 0.000297104 -0.000039969 0.000230822 3 6 0.000096202 -0.000029899 0.000097297 4 6 0.000182912 -0.000028155 0.000158908 5 6 0.000115911 -0.000028904 0.000099481 6 1 0.000000377 -0.000000544 0.000005788 7 1 0.000033951 -0.000005353 0.000022278 8 6 0.000172821 -0.000030147 0.000141018 9 6 0.000116451 -0.000023288 0.000078785 10 6 0.000088920 -0.000031439 0.000076989 11 1 0.000009167 -0.000003006 0.000007103 12 1 0.000003637 -0.000002033 0.000004935 13 1 -0.000002038 -0.000004334 0.000003543 14 1 0.000014253 -0.000002061 0.000008160 15 16 -0.000746350 0.000121174 -0.000651719 16 8 -0.000497197 0.000142851 -0.000451853 17 1 0.000014647 -0.000002068 0.000013394 18 1 0.000033406 -0.000003509 0.000022472 19 8 -0.000225975 0.000019957 -0.000103419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746350 RMS 0.000187792 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005556485 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59338 # 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 0.029718 -1.326180 1.787926 2 6 0 0.199224 0.009507 1.832876 3 6 0 1.490202 -1.544894 -0.150985 4 6 0 0.698284 -2.127385 0.769662 5 6 0 1.716573 -0.089082 -0.184287 6 1 0 1.991438 -2.130187 -0.922943 7 1 0 -0.288112 0.621594 2.592433 8 6 0 1.062093 0.723503 0.875247 9 6 0 1.231741 2.051920 0.982177 10 6 0 2.477458 0.452758 -1.149857 11 1 0 2.674955 1.511398 -1.235160 12 1 0 2.951992 -0.127959 -1.927297 13 1 0 1.852301 2.632892 0.315087 14 1 0 0.753789 2.653498 1.741657 15 16 0 -1.907951 0.225687 -0.749430 16 8 0 -1.446512 -0.688545 -1.713437 17 1 0 0.528522 -3.202541 0.786715 18 1 0 -0.600146 -1.852484 2.503375 19 8 0 -2.042368 1.618560 -0.604568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437258 2.831694 0.000000 4 C 1.458003 2.438399 1.346855 0.000000 5 C 2.874981 2.526067 1.473683 2.470143 0.000000 6 H 3.441451 3.922354 1.090745 2.130063 2.187983 7 H 2.131214 1.090446 3.922042 3.442725 3.497713 8 C 2.469815 1.473562 2.526273 2.875946 1.487028 9 C 3.675004 2.441563 3.779938 4.218569 2.485879 10 C 4.217419 3.779354 2.441932 3.675207 1.343452 11 H 4.918148 4.218739 3.452535 4.600791 2.141113 12 H 4.876300 4.662137 2.701818 4.043574 2.136786 13 H 4.600578 3.452317 4.219270 4.919210 2.770729 14 H 4.045276 2.703063 4.663785 4.879005 3.486827 15 S 3.549793 3.339944 3.878213 3.825840 3.681798 16 O 3.852970 3.971405 3.434950 3.582763 3.564093 17 H 2.184481 3.394133 2.133519 1.088610 3.471013 18 H 1.088849 2.134379 3.392609 2.183404 3.962361 19 O 4.323085 3.681701 4.763637 4.840639 4.149978 6 7 8 9 10 6 H 0.000000 7 H 5.012635 0.000000 8 C 3.498674 2.186816 0.000000 9 C 4.657965 2.636041 1.343468 0.000000 10 C 2.638050 4.656352 2.485479 2.941887 0.000000 11 H 3.718308 4.921583 2.770545 2.700299 1.080277 12 H 2.437274 5.611422 3.485822 4.021961 1.080198 13 H 4.923312 3.716583 2.141022 1.080570 2.699975 14 H 5.613867 2.436803 2.137895 1.080345 4.021834 15 S 4.559109 3.734792 3.421777 4.023836 4.409502 16 O 3.810867 4.647458 3.871468 4.685032 4.125255 17 H 2.492588 4.307147 3.963125 5.304911 4.572731 18 H 4.305007 2.495268 3.471247 4.573208 5.303951 19 O 5.515982 3.780499 3.553683 3.664063 4.699496 11 12 13 14 15 11 H 0.000000 12 H 1.800914 0.000000 13 H 2.082733 3.722889 0.000000 14 H 3.722461 5.101943 1.800627 0.000000 15 S 4.784559 5.013130 4.589916 4.380027 0.000000 16 O 4.696273 4.439237 5.101864 5.286610 1.406433 17 H 5.560249 4.763625 6.002258 5.937663 4.477599 18 H 6.001553 5.934857 5.560729 4.766259 4.075524 19 O 4.760490 5.453767 4.128327 3.793990 1.406822 16 17 18 19 16 O 0.000000 17 H 4.058534 0.000000 18 H 4.455625 2.458346 0.000000 19 O 2.628187 5.638099 4.877240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983534 0.7883805 0.7214673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4688211966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673482630E-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=9.88D-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 0.000278498 -0.000046132 0.000225644 2 6 0.000287463 -0.000036182 0.000223551 3 6 0.000073918 -0.000025916 0.000084306 4 6 0.000161362 -0.000022152 0.000145135 5 6 0.000103087 -0.000025909 0.000092563 6 1 -0.000002609 0.000000507 0.000005170 7 1 0.000034183 -0.000005589 0.000021071 8 6 0.000161734 -0.000026989 0.000135415 9 6 0.000107219 -0.000020836 0.000073789 10 6 0.000083346 -0.000028762 0.000074186 11 1 0.000009315 -0.000003089 0.000007295 12 1 0.000002947 -0.000001647 0.000004774 13 1 -0.000003426 -0.000004693 0.000003783 14 1 0.000013772 -0.000001916 0.000007582 15 16 -0.000679718 0.000104956 -0.000608999 16 8 -0.000460434 0.000134727 -0.000425183 17 1 0.000012222 -0.000001426 0.000012003 18 1 0.000032918 -0.000003055 0.000021019 19 8 -0.000215796 0.000014101 -0.000103103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679718 RMS 0.000174584 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006753165 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89849 # 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 0.041868 -1.327929 1.798123 2 6 0 0.211891 0.007659 1.843106 3 6 0 1.493317 -1.545799 -0.147686 4 6 0 0.705074 -2.128573 0.775912 5 6 0 1.720994 -0.090194 -0.180316 6 1 0 1.990810 -2.130738 -0.922333 7 1 0 -0.271634 0.619329 2.605411 8 6 0 1.069288 0.722243 0.881034 9 6 0 1.236346 2.051187 0.985479 10 6 0 2.481115 0.451509 -1.146573 11 1 0 2.679990 1.509951 -1.231132 12 1 0 2.953731 -0.129110 -1.925245 13 1 0 1.852501 2.632738 0.314822 14 1 0 0.760501 2.652642 1.746363 15 16 0 -1.918957 0.227159 -0.759372 16 8 0 -1.461465 -0.684387 -1.727674 17 1 0 0.534675 -3.203640 0.792753 18 1 0 -0.584366 -1.854591 2.516470 19 8 0 -2.049619 1.619601 -0.607935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.437283 2.831703 0.000000 4 C 1.458009 2.438365 1.346843 0.000000 5 C 2.875009 2.526105 1.473665 2.470113 0.000000 6 H 3.441476 3.922365 1.090747 2.130060 2.187969 7 H 2.131152 1.090433 3.922037 3.442672 3.497751 8 C 2.469787 1.473547 2.526278 2.875909 1.487023 9 C 3.674996 2.441523 3.780001 4.218597 2.485855 10 C 4.217531 3.779493 2.441877 3.675201 1.343458 11 H 4.918296 4.218925 3.452485 4.600802 2.141110 12 H 4.876432 4.662281 2.701765 4.043583 2.136805 13 H 4.600593 3.452288 4.219372 4.919276 2.770706 14 H 4.045252 2.703011 4.663835 4.879023 3.486802 15 S 3.578256 3.370695 3.893733 3.846051 3.699359 16 O 3.886567 4.003688 3.459643 3.612133 3.588234 17 H 2.184473 3.394095 2.133509 1.088618 3.470989 18 H 1.088836 2.134343 3.392617 2.183406 3.962377 19 O 4.341816 3.704104 4.773257 4.853058 4.162184 6 7 8 9 10 6 H 0.000000 7 H 5.012633 0.000000 8 C 3.498690 2.186810 0.000000 9 C 4.658053 2.635982 1.343469 0.000000 10 C 2.637932 4.656520 2.485507 2.941780 0.000000 11 H 3.718190 4.921824 2.770576 2.700076 1.080278 12 H 2.437122 5.611594 3.485847 4.021869 1.080192 13 H 4.923452 3.716526 2.141030 1.080569 2.699739 14 H 5.613940 2.436725 2.137893 1.080334 4.021764 15 S 4.568645 3.766860 3.444654 4.040732 4.422770 16 O 3.828670 4.678781 3.897265 4.703482 4.143896 17 H 2.492583 4.307082 3.963100 5.304969 4.572717 18 H 4.305015 2.495193 3.471209 4.573185 5.304070 19 O 5.521680 3.806227 3.570694 3.677336 4.709790 11 12 13 14 15 11 H 0.000000 12 H 1.800902 0.000000 13 H 2.082153 3.722689 0.000000 14 H 3.722319 5.101874 1.800603 0.000000 15 S 4.797752 5.022875 4.600499 4.397860 0.000000 16 O 4.713101 4.454360 5.114438 5.304887 1.406351 17 H 5.560255 4.763621 6.002366 5.937711 4.494417 18 H 6.001723 5.935002 5.560727 4.766223 4.104383 19 O 4.771750 5.461392 4.135755 3.808762 1.406733 16 17 18 19 16 O 0.000000 17 H 4.084577 0.000000 18 H 4.489035 2.458330 0.000000 19 O 2.628326 5.648376 4.896823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966832 0.7807726 0.7158100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0430220610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580422953E-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=6.51D-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=1.88D-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=2.40D-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 0.000265423 -0.000043365 0.000214822 2 6 0.000277289 -0.000032619 0.000215490 3 6 0.000054281 -0.000022396 0.000073069 4 6 0.000141802 -0.000016558 0.000132722 5 6 0.000091318 -0.000023301 0.000086087 6 1 -0.000005288 0.000001598 0.000004907 7 1 0.000034301 -0.000005892 0.000019603 8 6 0.000150861 -0.000024096 0.000129776 9 6 0.000098209 -0.000018692 0.000068832 10 6 0.000077928 -0.000026330 0.000071299 11 1 0.000009341 -0.000003281 0.000007405 12 1 0.000002322 -0.000001268 0.000004650 13 1 -0.000004752 -0.000005109 0.000004112 14 1 0.000013266 -0.000001795 0.000006957 15 16 -0.000614269 0.000089555 -0.000567679 16 8 -0.000427994 0.000127601 -0.000400177 17 1 0.000010049 -0.000000762 0.000010815 18 1 0.000032412 -0.000002625 0.000019428 19 8 -0.000206498 0.000009335 -0.000102119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614269 RMS 0.000162051 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008288880 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20359 # 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 0.054210 -1.329640 1.808568 2 6 0 0.224928 0.005827 1.853679 3 6 0 1.495791 -1.546586 -0.144698 4 6 0 0.711448 -2.129658 0.782013 5 6 0 1.725198 -0.091247 -0.176385 6 1 0 1.989059 -2.131117 -0.922353 7 1 0 -0.254352 0.617029 2.619016 8 6 0 1.076497 0.721028 0.886922 9 6 0 1.240840 2.050513 0.988788 10 6 0 2.484765 0.450274 -1.143189 11 1 0 2.685383 1.508465 -1.226767 12 1 0 2.955295 -0.130236 -1.923197 13 1 0 1.852295 2.632667 0.314363 14 1 0 0.767280 2.651834 1.751187 15 16 0 -1.929581 0.228524 -0.769252 16 8 0 -1.476348 -0.680217 -1.742082 17 1 0 0.540137 -3.204594 0.798464 18 1 0 -0.568114 -1.856681 2.530009 19 8 0 -2.057050 1.620480 -0.611501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437307 2.831711 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 C 2.875039 2.526142 1.473650 2.470087 0.000000 6 H 3.441501 3.922376 1.090750 2.130060 2.187957 7 H 2.131093 1.090421 3.922033 3.442621 3.497791 8 C 2.469765 1.473534 2.526286 2.875878 1.487019 9 C 3.674991 2.441486 3.780067 4.218630 2.485833 10 C 4.217648 3.779631 2.441824 3.675201 1.343465 11 H 4.918452 4.219113 3.452440 4.600821 2.141107 12 H 4.876570 4.662426 2.701714 4.043599 2.136823 13 H 4.600612 3.452261 4.219478 4.919346 2.770685 14 H 4.045231 2.702963 4.663887 4.879045 3.486780 15 S 3.606724 3.401657 3.908229 3.865550 3.716336 16 O 3.920647 4.036644 3.483653 3.641207 3.612227 17 H 2.184466 3.394060 2.133499 1.088626 3.470969 18 H 1.088824 2.134309 3.392627 2.183411 3.962398 19 O 4.360889 3.727149 4.782352 4.865182 4.174294 6 7 8 9 10 6 H 0.000000 7 H 5.012633 0.000000 8 C 3.498710 2.186807 0.000000 9 C 4.658145 2.635928 1.343471 0.000000 10 C 2.637815 4.656689 2.485534 2.941673 0.000000 11 H 3.718076 4.922068 2.770606 2.699853 1.080278 12 H 2.436970 5.611768 3.485872 4.021776 1.080187 13 H 4.923597 3.716474 2.141040 1.080569 2.699503 14 H 5.614016 2.436656 2.137892 1.080324 4.021695 15 S 4.576798 3.799695 3.467272 4.057328 4.435702 16 O 3.845271 4.711188 3.923285 4.722038 4.162583 17 H 2.492577 4.307021 3.963082 5.305031 4.572708 18 H 4.305026 2.495118 3.471176 4.573165 5.304196 19 O 5.526491 3.833127 3.587952 3.690789 4.720186 11 12 13 14 15 11 H 0.000000 12 H 1.800891 0.000000 13 H 2.081574 3.722489 0.000000 14 H 3.722180 5.101806 1.800580 0.000000 15 S 4.810973 5.032128 4.610500 4.415666 0.000000 16 O 4.730315 4.469311 5.126795 5.323473 1.406282 17 H 5.560267 4.763623 6.002477 5.937763 4.510382 18 H 6.001901 5.935155 5.560729 4.766188 4.133617 19 O 4.783489 5.468926 4.143033 3.823980 1.406654 16 17 18 19 16 O 0.000000 17 H 4.110118 0.000000 18 H 4.523242 2.458320 0.000000 19 O 2.628428 5.658156 4.916977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950352 0.7733174 0.7102524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6228790459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000532 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427326304E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-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 0.000252531 -0.000040948 0.000203583 2 6 0.000266660 -0.000029277 0.000206741 3 6 0.000037070 -0.000019285 0.000063386 4 6 0.000124065 -0.000011348 0.000121508 5 6 0.000080542 -0.000021048 0.000080012 6 1 -0.000007681 0.000002715 0.000004975 7 1 0.000034309 -0.000006252 0.000017900 8 6 0.000140211 -0.000021448 0.000124103 9 6 0.000089435 -0.000016843 0.000063916 10 6 0.000072660 -0.000024114 0.000068334 11 1 0.000009255 -0.000003570 0.000007440 12 1 0.000001759 -0.000000901 0.000004554 13 1 -0.000006014 -0.000005576 0.000004525 14 1 0.000012736 -0.000001697 0.000006294 15 16 -0.000550362 0.000074932 -0.000527874 16 8 -0.000399214 0.000121418 -0.000376348 17 1 0.000008108 -0.000000082 0.000009806 18 1 0.000031881 -0.000002210 0.000017711 19 8 -0.000197951 0.000005535 -0.000100566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550362 RMS 0.000150160 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010194068 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50869 # 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 0.066732 -1.331313 1.819240 2 6 0 0.238313 0.004008 1.864566 3 6 0 1.497636 -1.547257 -0.142000 4 6 0 0.717413 -2.130640 0.787972 5 6 0 1.729184 -0.092246 -0.172494 6 1 0 1.986217 -2.131325 -0.922961 7 1 0 -0.236299 0.614696 2.633201 8 6 0 1.083705 0.719858 0.892899 9 6 0 1.245202 2.049895 0.992092 10 6 0 2.488400 0.449047 -1.139709 11 1 0 2.691115 1.506934 -1.222085 12 1 0 2.956687 -0.131343 -1.921149 13 1 0 1.851666 2.632677 0.313713 14 1 0 0.774095 2.651073 1.756109 15 16 0 -1.939760 0.229784 -0.779043 16 8 0 -1.491211 -0.676030 -1.756682 17 1 0 0.544924 -3.205405 0.803868 18 1 0 -0.551412 -1.858759 2.543956 19 8 0 -2.064684 1.621202 -0.615260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437331 2.831718 0.000000 4 C 1.458019 2.438302 1.346823 0.000000 5 C 2.875071 2.526178 1.473636 2.470066 0.000000 6 H 3.441526 3.922388 1.090755 2.130060 2.187947 7 H 2.131036 1.090411 3.922030 3.442573 3.497830 8 C 2.469746 1.473521 2.526295 2.875851 1.487016 9 C 3.674988 2.441453 3.780132 4.218661 2.485813 10 C 4.217764 3.779765 2.441775 3.675206 1.343471 11 H 4.918607 4.219294 3.452399 4.600845 2.141105 12 H 4.876708 4.662566 2.701669 4.043622 2.136841 13 H 4.600632 3.452239 4.219581 4.919415 2.770668 14 H 4.045213 2.702920 4.663937 4.879065 3.486761 15 S 3.635121 3.432731 3.921656 3.884289 3.732660 16 O 3.955224 4.070276 3.507056 3.670038 3.636124 17 H 2.184461 3.394028 2.133491 1.088635 3.470953 18 H 1.088813 2.134276 3.392638 2.183418 3.962421 19 O 4.380305 3.750819 4.790953 4.877032 4.186332 6 7 8 9 10 6 H 0.000000 7 H 5.012634 0.000000 8 C 3.498731 2.186806 0.000000 9 C 4.658233 2.635883 1.343473 0.000000 10 C 2.637706 4.656853 2.485559 2.941570 0.000000 11 H 3.717968 4.922304 2.770635 2.699639 1.080280 12 H 2.436826 5.611938 3.485897 4.021686 1.080183 13 H 4.923737 3.716432 2.141051 1.080570 2.699279 14 H 5.614088 2.436600 2.137891 1.080314 4.021631 15 S 4.583540 3.833190 3.489542 4.073537 4.448231 16 O 3.860762 4.744666 3.949554 4.740715 4.181359 17 H 2.492571 4.306965 3.963067 5.305092 4.572703 18 H 4.305039 2.495043 3.471146 4.573147 5.304320 19 O 5.530456 3.861159 3.605457 3.704416 4.730705 11 12 13 14 15 11 H 0.000000 12 H 1.800881 0.000000 13 H 2.081021 3.722296 0.000000 14 H 3.722050 5.101742 1.800556 0.000000 15 S 4.824148 5.040834 4.619840 4.433356 0.000000 16 O 4.747945 4.484143 5.138959 5.342370 1.406226 17 H 5.560285 4.763631 6.002585 5.937813 4.525459 18 H 6.002077 5.935309 5.560734 4.766157 4.163153 19 O 4.795719 5.476397 4.150165 3.839621 1.406583 16 17 18 19 16 O 0.000000 17 H 4.135215 0.000000 18 H 4.558241 2.458316 0.000000 19 O 2.628496 5.667461 4.937688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934183 0.7660188 0.7047970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2085584852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217467416E-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=1.88D-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=2.13D-07 Max=2.29D-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 0.000239845 -0.000038852 0.000192012 2 6 0.000255664 -0.000026147 0.000197411 3 6 0.000022078 -0.000016542 0.000055082 4 6 0.000107991 -0.000006500 0.000111366 5 6 0.000070684 -0.000019114 0.000074287 6 1 -0.000009797 0.000003850 0.000005318 7 1 0.000034217 -0.000006663 0.000015998 8 6 0.000129819 -0.000019016 0.000118433 9 6 0.000080917 -0.000015282 0.000059059 10 6 0.000067558 -0.000022105 0.000065311 11 1 0.000009074 -0.000003943 0.000007413 12 1 0.000001253 -0.000000548 0.000004480 13 1 -0.000007215 -0.000006089 0.000005006 14 1 0.000012184 -0.000001616 0.000005598 15 16 -0.000488459 0.000061083 -0.000489785 16 8 -0.000373500 0.000116134 -0.000353297 17 1 0.000006378 0.000000609 0.000008957 18 1 0.000031325 -0.000001819 0.000015892 19 8 -0.000190018 0.000002561 -0.000098539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489785 RMS 0.000138906 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012506394 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81379 # 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 0.079419 -1.332953 1.830117 2 6 0 0.252025 0.002202 1.875741 3 6 0 1.498868 -1.547814 -0.139576 4 6 0 0.722973 -2.131522 0.793796 5 6 0 1.732950 -0.093192 -0.168642 6 1 0 1.982318 -2.131366 -0.924115 7 1 0 -0.217506 0.612327 2.647923 8 6 0 1.090898 0.718731 0.898955 9 6 0 1.249408 2.049332 0.995382 10 6 0 2.492014 0.447825 -1.136139 11 1 0 2.697165 1.505353 -1.217103 12 1 0 2.957911 -0.132436 -1.919098 13 1 0 1.850594 2.632763 0.312873 14 1 0 0.780910 2.650357 1.761108 15 16 0 -1.949435 0.230941 -0.788721 16 8 0 -1.506101 -0.671820 -1.771485 17 1 0 0.549048 -3.206075 0.808982 18 1 0 -0.534280 -1.860828 2.558277 19 8 0 -2.072544 1.621773 -0.619209 --------------------------------------------------------------------- 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 C 2.875102 2.526210 1.473623 2.470046 0.000000 6 H 3.441552 3.922399 1.090760 2.130062 2.187939 7 H 2.130983 1.090403 3.922028 3.442528 3.497867 8 C 2.469729 1.473510 2.526304 2.875825 1.487014 9 C 3.674985 2.441424 3.780188 4.218687 2.485794 10 C 4.217874 3.779888 2.441731 3.675212 1.343476 11 H 4.918753 4.219462 3.452363 4.600870 2.141104 12 H 4.876841 4.662698 2.701630 4.043648 2.136860 13 H 4.600652 3.452221 4.219674 4.919474 2.770654 14 H 4.045196 2.702885 4.663980 4.879079 3.486743 15 S 3.663376 3.463828 3.933974 3.902224 3.748269 16 O 3.990302 4.104579 3.529920 3.698670 3.659968 17 H 2.184457 3.394000 2.133483 1.088644 3.470939 18 H 1.088804 2.134247 3.392651 2.183427 3.962443 19 O 4.400062 3.775104 4.799095 4.888631 4.198321 6 7 8 9 10 6 H 0.000000 7 H 5.012637 0.000000 8 C 3.498751 2.186809 0.000000 9 C 4.658311 2.635852 1.343475 0.000000 10 C 2.637607 4.657004 2.485583 2.941475 0.000000 11 H 3.717872 4.922522 2.770662 2.699445 1.080281 12 H 2.436698 5.612097 3.485921 4.021603 1.080180 13 H 4.923861 3.716404 2.141063 1.080571 2.699076 14 H 5.614149 2.436563 2.137892 1.080305 4.021575 15 S 4.588845 3.867242 3.511383 4.089275 4.460292 16 O 3.875226 4.779193 3.976089 4.759523 4.200261 17 H 2.492566 4.306914 3.963054 5.305145 4.572701 18 H 4.305056 2.494970 3.471120 4.573132 5.304436 19 O 5.533617 3.890283 3.623213 3.718209 4.741367 11 12 13 14 15 11 H 0.000000 12 H 1.800871 0.000000 13 H 2.080520 3.722119 0.000000 14 H 3.721936 5.101685 1.800533 0.000000 15 S 4.837203 5.048945 4.628442 4.450841 0.000000 16 O 4.766012 4.498904 5.150944 5.361576 1.406182 17 H 5.560304 4.763644 6.002681 5.937853 4.539621 18 H 6.002241 5.935455 5.560739 4.766129 4.192917 19 O 4.808447 5.483834 4.157149 3.855658 1.406521 16 17 18 19 16 O 0.000000 17 H 4.159916 0.000000 18 H 4.594019 2.458317 0.000000 19 O 2.628529 5.676318 4.958949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918422 0.7588803 0.6994463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8002552162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127953909023E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=6.50D-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 0.000227395 -0.000037053 0.000180197 2 6 0.000244450 -0.000023227 0.000187650 3 6 0.000009097 -0.000014124 0.000047991 4 6 0.000093455 -0.000001998 0.000102198 5 6 0.000061697 -0.000017471 0.000068895 6 1 -0.000011658 0.000004991 0.000005895 7 1 0.000034040 -0.000007121 0.000013927 8 6 0.000119718 -0.000016782 0.000112801 9 6 0.000072678 -0.000013993 0.000054269 10 6 0.000062627 -0.000020282 0.000062251 11 1 0.000008806 -0.000004387 0.000007327 12 1 0.000000800 -0.000000209 0.000004423 13 1 -0.000008356 -0.000006647 0.000005555 14 1 0.000011619 -0.000001552 0.000004885 15 16 -0.000429042 0.000048061 -0.000453687 16 8 -0.000350339 0.000111690 -0.000330698 17 1 0.000004843 0.000001308 0.000008247 18 1 0.000030747 -0.000001449 0.000013991 19 8 -0.000182577 0.000000245 -0.000096116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453687 RMS 0.000128304 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015265274 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11889 # 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 0.092257 -1.334563 1.841179 2 6 0 0.266047 0.000403 1.887178 3 6 0 1.499500 -1.548260 -0.137408 4 6 0 0.728132 -2.132306 0.799488 5 6 0 1.736496 -0.094088 -0.164830 6 1 0 1.977393 -2.131239 -0.925775 7 1 0 -0.197999 0.609918 2.663138 8 6 0 1.098062 0.717644 0.905077 9 6 0 1.253436 2.048821 0.998647 10 6 0 2.495601 0.446601 -1.132484 11 1 0 2.703514 1.503714 -1.211839 12 1 0 2.958971 -0.133520 -1.917041 13 1 0 1.849059 2.632920 0.311844 14 1 0 0.787692 2.649684 1.766166 15 16 0 -1.958552 0.232001 -0.798265 16 8 0 -1.521054 -0.667585 -1.786493 17 1 0 0.552522 -3.206606 0.813825 18 1 0 -0.516739 -1.862893 2.572936 19 8 0 -2.080651 1.622198 -0.623344 --------------------------------------------------------------------- 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 1.458030 2.438246 1.346808 0.000000 5 C 2.875130 2.526239 1.473612 2.470028 0.000000 6 H 3.441579 3.922411 1.090765 2.130067 2.187933 7 H 2.130932 1.090395 3.922027 3.442486 3.497899 8 C 2.469713 1.473501 2.526311 2.875798 1.487013 9 C 3.674981 2.441401 3.780233 4.218701 2.485777 10 C 4.217971 3.779994 2.441693 3.675218 1.343481 11 H 4.918882 4.219608 3.452332 4.600893 2.141104 12 H 4.876963 4.662816 2.701599 4.043676 2.136877 13 H 4.600668 3.452209 4.219750 4.919518 2.770643 14 H 4.045180 2.702858 4.664011 4.879082 3.486726 15 S 3.691423 3.494865 3.945147 3.919316 3.763104 16 O 4.025871 4.139540 3.552297 3.727136 3.683791 17 H 2.184456 3.393975 2.133477 1.088653 3.470926 18 H 1.088796 2.134219 3.392665 2.183439 3.962461 19 O 4.420163 3.799991 4.806810 4.900002 4.210283 6 7 8 9 10 6 H 0.000000 7 H 5.012641 0.000000 8 C 3.498767 2.186815 0.000000 9 C 4.658370 2.635837 1.343477 0.000000 10 C 2.637523 4.657134 2.485605 2.941394 0.000000 11 H 3.717791 4.922712 2.770688 2.699280 1.080283 12 H 2.436593 5.612237 3.485945 4.021529 1.080177 13 H 4.923960 3.716392 2.141076 1.080572 2.698905 14 H 5.614192 2.436553 2.137892 1.080296 4.021529 15 S 4.592692 3.901753 3.532720 4.104460 4.471826 16 O 3.888733 4.814738 4.002895 4.778458 4.219319 17 H 2.492565 4.306867 3.963039 5.305182 4.572702 18 H 4.305076 2.494900 3.471096 4.573118 5.304535 19 O 5.536016 3.920466 3.641223 3.732157 4.752192 11 12 13 14 15 11 H 0.000000 12 H 1.800862 0.000000 13 H 2.080098 3.721965 0.000000 14 H 3.721846 5.101636 1.800510 0.000000 15 S 4.850068 5.056411 4.636233 4.468036 0.000000 16 O 4.784531 4.513634 5.162752 5.381075 1.406149 17 H 5.560323 4.763663 6.002755 5.937878 4.552840 18 H 6.002382 5.935586 5.560744 4.766106 4.222842 19 O 4.821680 5.491265 4.163983 3.872063 1.406468 16 17 18 19 16 O 0.000000 17 H 4.184256 0.000000 18 H 4.630553 2.458324 0.000000 19 O 2.628530 5.684752 4.980751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903165 0.7519052 0.6942024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3982033312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128639604512E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=8.39D-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 0.000215259 -0.000035534 0.000168261 2 6 0.000233147 -0.000020514 0.000177603 3 6 -0.000002071 -0.000012003 0.000041965 4 6 0.000080345 0.000002177 0.000093915 5 6 0.000053526 -0.000016083 0.000063808 6 1 -0.000013283 0.000006132 0.000006665 7 1 0.000033791 -0.000007619 0.000011716 8 6 0.000109962 -0.000014720 0.000107265 9 6 0.000064749 -0.000012973 0.000049579 10 6 0.000057880 -0.000018631 0.000059177 11 1 0.000008467 -0.000004890 0.000007199 12 1 0.000000395 0.000000117 0.000004379 13 1 -0.000009442 -0.000007247 0.000006160 14 1 0.000011044 -0.000001502 0.000004160 15 16 -0.000372629 0.000035958 -0.000419864 16 8 -0.000329275 0.000108015 -0.000308305 17 1 0.000003483 0.000002009 0.000007659 18 1 0.000030153 -0.000001101 0.000012030 19 8 -0.000175502 -0.000001590 -0.000093373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419864 RMS 0.000118378 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018514751 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42399 # 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 0.105235 -1.336146 1.852404 2 6 0 0.280362 -0.001390 1.898851 3 6 0 1.499545 -1.548595 -0.135480 4 6 0 0.732896 -2.132995 0.805052 5 6 0 1.739819 -0.094938 -0.161059 6 1 0 1.971472 -2.130944 -0.927904 7 1 0 -0.177807 0.607466 2.678803 8 6 0 1.105182 0.716595 0.911254 9 6 0 1.257260 2.048358 1.001876 10 6 0 2.499153 0.445373 -1.128750 11 1 0 2.710141 1.502011 -1.206310 12 1 0 2.959868 -0.134602 -1.914977 13 1 0 1.847038 2.633145 0.310625 14 1 0 0.794405 2.649051 1.771263 15 16 0 -1.967066 0.232971 -0.807657 16 8 0 -1.536095 -0.663322 -1.801697 17 1 0 0.555358 -3.207000 0.818410 18 1 0 -0.498809 -1.864961 2.587896 19 8 0 -2.089023 1.622486 -0.627659 --------------------------------------------------------------------- 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 C 2.875152 2.526261 1.473603 2.470009 0.000000 6 H 3.441607 3.922423 1.090771 2.130074 2.187929 7 H 2.130886 1.090390 3.922027 3.442448 3.497925 8 C 2.469698 1.473493 2.526314 2.875768 1.487012 9 C 3.674974 2.441385 3.780258 4.218698 2.485759 10 C 4.218049 3.780079 2.441661 3.675219 1.343484 11 H 4.918985 4.219724 3.452307 4.600908 2.141103 12 H 4.877069 4.662915 2.701579 4.043704 2.136894 13 H 4.600678 3.452204 4.219800 4.919539 2.770635 14 H 4.045163 2.702843 4.664025 4.879069 3.486711 15 S 3.719205 3.525768 3.955147 3.935533 3.777117 16 O 4.061910 4.175132 3.574226 3.755450 3.707609 17 H 2.184456 3.393952 2.133472 1.088662 3.470913 18 H 1.088789 2.134194 3.392681 2.183454 3.962473 19 O 4.440606 3.825468 4.814126 4.911163 4.222238 6 7 8 9 10 6 H 0.000000 7 H 5.012647 0.000000 8 C 3.498777 2.186825 0.000000 9 C 4.658403 2.635844 1.343478 0.000000 10 C 2.637460 4.657236 2.485625 2.941331 0.000000 11 H 3.717729 4.922861 2.770713 2.699156 1.080286 12 H 2.436518 5.612350 3.485968 4.021469 1.080176 13 H 4.924021 3.716401 2.141090 1.080574 2.698778 14 H 5.614210 2.436575 2.137893 1.080289 4.021498 15 S 4.595066 3.936635 3.553485 4.119019 4.482781 16 O 3.901340 4.851261 4.029965 4.797506 4.238548 17 H 2.492567 4.306825 3.963020 5.305197 4.572702 18 H 4.305100 2.494835 3.471073 4.573106 5.304609 19 O 5.537689 3.951671 3.659486 3.746246 4.763197 11 12 13 14 15 11 H 0.000000 12 H 1.800853 0.000000 13 H 2.079785 3.721843 0.000000 14 H 3.721786 5.101599 1.800487 0.000000 15 S 4.862680 5.063195 4.643143 4.484863 0.000000 16 O 4.803507 4.528361 5.174378 5.400842 1.406127 17 H 5.560340 4.763686 6.002798 5.937880 4.565098 18 H 6.002488 5.935693 5.560748 4.766088 4.252867 19 O 4.835425 5.498713 4.170657 3.888807 1.406423 16 17 18 19 16 O 0.000000 17 H 4.208258 0.000000 18 H 4.667807 2.458336 0.000000 19 O 2.628500 5.692785 5.003085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888511 0.7450967 0.6890674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0026847687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.chk" B after Tr= 0.000494 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277454923E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-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 0.000203517 -0.000034283 0.000156320 2 6 0.000221895 -0.000017998 0.000167401 3 6 -0.000011606 -0.000010136 0.000036859 4 6 0.000068557 0.000006044 0.000086454 5 6 0.000046111 -0.000014936 0.000059016 6 1 -0.000014695 0.000007267 0.000007599 7 1 0.000033491 -0.000008153 0.000009395 8 6 0.000100583 -0.000012820 0.000101871 9 6 0.000057169 -0.000012208 0.000045013 10 6 0.000053336 -0.000017128 0.000056121 11 1 0.000008069 -0.000005444 0.000007031 12 1 0.000000035 0.000000427 0.000004345 13 1 -0.000010474 -0.000007891 0.000006824 14 1 0.000010469 -0.000001465 0.000003433 15 16 -0.000319718 0.000024911 -0.000388561 16 8 -0.000309902 0.000105018 -0.000285961 17 1 0.000002287 0.000002711 0.000007184 18 1 0.000029558 -0.000000778 0.000010032 19 8 -0.000168683 -0.000003139 -0.000090376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388561 RMS 0.000109150 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022299215 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72909 # 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 0.118342 -1.337709 1.863771 2 6 0 0.294953 -0.003185 1.910735 3 6 0 1.499014 -1.548823 -0.133781 4 6 0 0.737269 -2.133591 0.810492 5 6 0 1.742920 -0.095744 -0.157331 6 1 0 1.964583 -2.130482 -0.930469 7 1 0 -0.156951 0.604963 2.694877 8 6 0 1.112246 0.715581 0.917474 9 6 0 1.260856 2.047939 1.005058 10 6 0 2.502665 0.444134 -1.124944 11 1 0 2.717028 1.500238 -1.200535 12 1 0 2.960605 -0.135685 -1.912904 13 1 0 1.844505 2.633431 0.309216 14 1 0 0.801014 2.648456 1.776379 15 16 0 -1.974939 0.233858 -0.816887 16 8 0 -1.551237 -0.659033 -1.817077 17 1 0 0.557567 -3.207260 0.822751 18 1 0 -0.480503 -1.867040 2.603124 19 8 0 -2.097673 1.622644 -0.632147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 C 2.875167 2.526277 1.473595 2.469987 0.000000 6 H 3.441638 3.922436 1.090777 2.130084 2.187929 7 H 2.130844 1.090385 3.922030 3.442414 3.497941 8 C 2.469681 1.473486 2.526311 2.875732 1.487012 9 C 3.674961 2.441378 3.780260 4.218672 2.485742 10 C 4.218101 3.780137 2.441638 3.675215 1.343486 11 H 4.919053 4.219802 3.452289 4.600912 2.141103 12 H 4.877150 4.662990 2.701571 4.043729 2.136911 13 H 4.600678 3.452205 4.219817 4.919528 2.770629 14 H 4.045144 2.702840 4.664018 4.879034 3.486697 15 S 3.746675 3.556477 3.963954 3.950854 3.790267 16 O 4.098383 4.211312 3.595726 3.783610 3.731424 17 H 2.184459 3.393932 2.133469 1.088672 3.470900 18 H 1.088783 2.134172 3.392697 2.183471 3.962475 19 O 4.461392 3.851524 4.821071 4.922135 4.234202 6 7 8 9 10 6 H 0.000000 7 H 5.012654 0.000000 8 C 3.498778 2.186838 0.000000 9 C 4.658401 2.635876 1.343478 0.000000 10 C 2.637422 4.657302 2.485643 2.941291 0.000000 11 H 3.717692 4.922958 2.770735 2.699084 1.080288 12 H 2.436483 5.612429 3.485989 4.021426 1.080176 13 H 4.924033 3.716436 2.141105 1.080576 2.698706 14 H 5.614193 2.436637 2.137894 1.080283 4.021483 15 S 4.595959 3.971812 3.573622 4.132886 4.493112 16 O 3.913084 4.888707 4.057275 4.816639 4.257952 17 H 2.492575 4.306789 3.962994 5.305183 4.572701 18 H 4.305128 2.494775 3.471051 4.573095 5.304649 19 O 5.538671 3.983864 3.677998 3.760457 4.774396 11 12 13 14 15 11 H 0.000000 12 H 1.800845 0.000000 13 H 2.079608 3.721760 0.000000 14 H 3.721765 5.101576 1.800463 0.000000 15 S 4.874983 5.069261 4.649109 4.501247 0.000000 16 O 4.822932 4.543104 5.185799 5.420839 1.406114 17 H 5.560350 4.763714 6.002799 5.937851 4.576384 18 H 6.002548 5.935766 5.560748 4.766077 4.282941 19 O 4.849681 5.506200 4.177155 3.905852 1.406385 16 17 18 19 16 O 0.000000 17 H 4.231927 0.000000 18 H 4.705734 2.458354 0.000000 19 O 2.628441 5.700438 5.025944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874559 0.7384577 0.6840431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6140235817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870325268E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=1.33D-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=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-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 0.000192234 -0.000033283 0.000144481 2 6 0.000210825 -0.000015671 0.000157181 3 6 -0.000019688 -0.000008514 0.000032560 4 6 0.000058005 0.000009625 0.000079749 5 6 0.000039421 -0.000013991 0.000054505 6 1 -0.000015912 0.000008391 0.000008666 7 1 0.000033152 -0.000008721 0.000006987 8 6 0.000091627 -0.000011054 0.000096668 9 6 0.000049971 -0.000011698 0.000040606 10 6 0.000049004 -0.000015761 0.000053108 11 1 0.000007619 -0.000006039 0.000006835 12 1 -0.000000284 0.000000726 0.000004317 13 1 -0.000011455 -0.000008577 0.000007541 14 1 0.000009900 -0.000001438 0.000002712 15 16 -0.000270748 0.000015099 -0.000359967 16 8 -0.000291864 0.000102570 -0.000263586 17 1 0.000001241 0.000003412 0.000006807 18 1 0.000028970 -0.000000476 0.000008010 19 8 -0.000162019 -0.000004597 -0.000087180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359967 RMS 0.000100637 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026667698 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03419 # 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 0.131570 -1.339256 1.875259 2 6 0 0.309809 -0.004986 1.922808 3 6 0 1.497919 -1.548943 -0.132296 4 6 0 0.741257 -2.134097 0.815809 5 6 0 1.745795 -0.096510 -0.153649 6 1 0 1.956753 -2.129849 -0.933438 7 1 0 -0.135453 0.602402 2.711321 8 6 0 1.119240 0.714598 0.923727 9 6 0 1.264198 2.047559 1.008185 10 6 0 2.506130 0.442880 -1.121072 11 1 0 2.724155 1.498388 -1.194530 12 1 0 2.961184 -0.136774 -1.910824 13 1 0 1.841436 2.633774 0.307615 14 1 0 0.807486 2.647892 1.781498 15 16 0 -1.982147 0.234674 -0.825951 16 8 0 -1.566482 -0.654723 -1.832601 17 1 0 0.559161 -3.207386 0.826860 18 1 0 -0.461834 -1.869139 2.618585 19 8 0 -2.106611 1.622682 -0.636801 --------------------------------------------------------------------- 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 C 2.875171 2.526283 1.473588 2.469962 0.000000 6 H 3.441672 3.922450 1.090783 2.130098 2.187931 7 H 2.130807 1.090381 3.922034 3.442385 3.497946 8 C 2.469661 1.473480 2.526302 2.875689 1.487013 9 C 3.674940 2.441380 3.780232 4.218617 2.485725 10 C 4.218121 3.780161 2.441624 3.675201 1.343487 11 H 4.919077 4.219833 3.452278 4.600902 2.141102 12 H 4.877202 4.663034 2.701578 4.043749 2.136926 13 H 4.600665 3.452215 4.219793 4.919478 2.770625 14 H 4.045121 2.702852 4.663983 4.878972 3.486684 15 S 3.773803 3.586945 3.971562 3.965272 3.802529 16 O 4.135237 4.248026 3.616797 3.811599 3.755218 17 H 2.184464 3.393913 2.133467 1.088682 3.470886 18 H 1.088778 2.134152 3.392714 2.183491 3.962465 19 O 4.482519 3.878142 4.827667 4.932932 4.246186 6 7 8 9 10 6 H 0.000000 7 H 5.012663 0.000000 8 C 3.498767 2.186855 0.000000 9 C 4.658355 2.635939 1.343477 0.000000 10 C 2.637415 4.657321 2.485658 2.941279 0.000000 11 H 3.717685 4.922989 2.770756 2.699076 1.080291 12 H 2.436496 5.612465 3.486010 4.021403 1.080176 13 H 4.923984 3.716499 2.141121 1.080578 2.698700 14 H 5.614134 2.436746 2.137893 1.080277 4.021490 15 S 4.595373 4.007218 3.593091 4.146006 4.502785 16 O 3.923987 4.927011 4.084787 4.835819 4.277520 17 H 2.492589 4.306758 3.962957 5.305130 4.572698 18 H 4.305160 2.494722 3.471028 4.573084 5.304647 19 O 5.538990 4.017009 3.696753 3.774765 4.785795 11 12 13 14 15 11 H 0.000000 12 H 1.800837 0.000000 13 H 2.079599 3.721726 0.000000 14 H 3.721790 5.101570 1.800440 0.000000 15 S 4.886931 5.074587 4.654078 4.517130 0.000000 16 O 4.842787 4.557866 5.196984 5.441020 1.406111 17 H 5.560353 4.763747 6.002749 5.937784 4.586698 18 H 6.002550 5.935797 5.560743 4.766073 4.313028 19 O 4.864444 5.513743 4.183457 3.923160 1.406355 16 17 18 19 16 O 0.000000 17 H 4.255253 0.000000 18 H 4.744272 2.458377 0.000000 19 O 2.628355 5.707731 5.049321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861409 0.7319906 0.6791306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2325707300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421030002E-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=1.99D-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=9.25D-09 Max=7.88D-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 0.000181483 -0.000032518 0.000132841 2 6 0.000200038 -0.000013529 0.000147040 3 6 -0.000026474 -0.000007104 0.000028962 4 6 0.000048609 0.000012940 0.000073747 5 6 0.000033401 -0.000013236 0.000050258 6 1 -0.000016956 0.000009502 0.000009847 7 1 0.000032791 -0.000009320 0.000004515 8 6 0.000083129 -0.000009406 0.000091704 9 6 0.000043189 -0.000011429 0.000036382 10 6 0.000044884 -0.000014514 0.000050157 11 1 0.000007131 -0.000006665 0.000006618 12 1 -0.000000564 0.000001010 0.000004296 13 1 -0.000012391 -0.000009307 0.000008312 14 1 0.000009345 -0.000001421 0.000002006 15 16 -0.000226112 0.000006698 -0.000334095 16 8 -0.000274815 0.000100494 -0.000241241 17 1 0.000000333 0.000004109 0.000006520 18 1 0.000028400 -0.000000196 0.000005982 19 8 -0.000155420 -0.000006109 -0.000083850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334095 RMS 0.000092836 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031749089 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33929 # 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 0.144914 -1.340796 1.886848 2 6 0 0.324918 -0.006801 1.935046 3 6 0 1.496273 -1.548958 -0.131017 4 6 0 0.744866 -2.134517 0.821006 5 6 0 1.748445 -0.097238 -0.150015 6 1 0 1.948004 -2.129045 -0.936783 7 1 0 -0.113330 0.599775 2.728097 8 6 0 1.126154 0.713643 0.930002 9 6 0 1.267263 2.047214 1.011246 10 6 0 2.509541 0.441609 -1.117141 11 1 0 2.731502 1.496455 -1.188310 12 1 0 2.961604 -0.137872 -1.908738 13 1 0 1.837806 2.634168 0.305824 14 1 0 0.813787 2.647355 1.786604 15 16 0 -1.988677 0.235433 -0.834852 16 8 0 -1.581814 -0.650400 -1.848224 17 1 0 0.560153 -3.207382 0.830748 18 1 0 -0.442811 -1.871268 2.634250 19 8 0 -2.115839 1.622610 -0.641612 --------------------------------------------------------------------- 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 C 2.875163 2.526280 1.473582 2.469931 0.000000 6 H 3.441709 3.922465 1.090789 2.130115 2.187937 7 H 2.130776 1.090378 3.922041 3.442361 3.497937 8 C 2.469637 1.473476 2.526284 2.875635 1.487014 9 C 3.674910 2.441393 3.780167 4.218527 2.485706 10 C 4.218101 3.780145 2.441620 3.675175 1.343486 11 H 4.919048 4.219808 3.452275 4.600873 2.141101 12 H 4.877217 4.663043 2.701602 4.043763 2.136940 13 H 4.600637 3.452233 4.219718 4.919379 2.770623 14 H 4.045094 2.702881 4.663914 4.878876 3.486670 15 S 3.800574 3.617145 3.977979 3.978793 3.813890 16 O 4.172410 4.285205 3.637421 3.839379 3.778959 17 H 2.184471 3.393896 2.133467 1.088693 3.470869 18 H 1.088775 2.134135 3.392732 2.183514 3.962439 19 O 4.503986 3.905309 4.833933 4.943570 4.258196 6 7 8 9 10 6 H 0.000000 7 H 5.012674 0.000000 8 C 3.498742 2.186877 0.000000 9 C 4.658257 2.636038 1.343475 0.000000 10 C 2.637444 4.657287 2.485670 2.941301 0.000000 11 H 3.717712 4.922941 2.770773 2.699144 1.080293 12 H 2.436565 5.612448 3.486029 4.021405 1.080178 13 H 4.923861 3.716597 2.141136 1.080580 2.698773 14 H 5.614025 2.436911 2.137892 1.080273 4.021521 15 S 4.593322 4.042806 3.611865 4.158338 4.511780 16 O 3.934048 4.966095 4.112450 4.854991 4.297226 17 H 2.492610 4.306733 3.962908 5.305032 4.572692 18 H 4.305197 2.494678 3.471005 4.573073 5.304594 19 O 5.538669 4.051070 3.715738 3.789144 4.797398 11 12 13 14 15 11 H 0.000000 12 H 1.800830 0.000000 13 H 2.079789 3.721748 0.000000 14 H 3.721870 5.101584 1.800417 0.000000 15 S 4.898490 5.079161 4.658008 4.532461 0.000000 16 O 4.863041 4.572636 5.207889 5.461324 1.406115 17 H 5.560344 4.763784 6.002636 5.937670 4.596056 18 H 6.002482 5.935776 5.560732 4.766077 4.343105 19 O 4.879704 5.521353 4.189534 3.940691 1.406332 16 17 18 19 16 O 0.000000 17 H 4.278209 0.000000 18 H 4.783348 2.458405 0.000000 19 O 2.628244 5.714682 5.073211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849155 0.7256964 0.6743304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8586844532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932298702E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=9.20D-09 Max=7.74D-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 0.000171307 -0.000031980 0.000121477 2 6 0.000189617 -0.000011545 0.000137059 3 6 -0.000032111 -0.000005886 0.000025975 4 6 0.000040295 0.000016009 0.000068404 5 6 0.000028004 -0.000012647 0.000046268 6 1 -0.000017846 0.000010599 0.000011122 7 1 0.000032417 -0.000009943 0.000001995 8 6 0.000075093 -0.000007864 0.000087002 9 6 0.000036868 -0.000011395 0.000032380 10 6 0.000040986 -0.000013369 0.000047287 11 1 0.000006612 -0.000007316 0.000006385 12 1 -0.000000813 0.000001282 0.000004279 13 1 -0.000013279 -0.000010081 0.000009135 14 1 0.000008808 -0.000001412 0.000001319 15 16 -0.000186085 -0.000000113 -0.000310886 16 8 -0.000258466 0.000098599 -0.000219031 17 1 -0.000000448 0.000004803 0.000006311 18 1 0.000027857 0.000000066 0.000003956 19 8 -0.000148816 -0.000007808 -0.000080439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310886 RMS 0.000085728 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037576487 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64439 # 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 0.158373 -1.342337 1.898523 2 6 0 0.340272 -0.008638 1.947429 3 6 0 1.494088 -1.548869 -0.129931 4 6 0 0.748107 -2.134855 0.826083 5 6 0 1.750868 -0.097931 -0.146432 6 1 0 1.938361 -2.128066 -0.940477 7 1 0 -0.090596 0.597070 2.745168 8 6 0 1.132976 0.712710 0.936290 9 6 0 1.270031 2.046897 1.014236 10 6 0 2.512890 0.440315 -1.113159 11 1 0 2.739050 1.494432 -1.181893 12 1 0 2.961866 -0.138982 -1.906649 13 1 0 1.833591 2.634605 0.303844 14 1 0 0.819889 2.646836 1.791686 15 16 0 -1.994533 0.236152 -0.843601 16 8 0 -1.597209 -0.646076 -1.863893 17 1 0 0.560560 -3.207250 0.834427 18 1 0 -0.423437 -1.873441 2.650088 19 8 0 -2.125355 1.622438 -0.646568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438143 1.346785 0.000000 5 C 2.875140 2.526264 1.473578 2.469894 0.000000 6 H 3.441751 3.922482 1.090795 2.130138 2.187946 7 H 2.130750 1.090375 3.922050 3.442343 3.497909 8 C 2.469607 1.473473 2.526255 2.875568 1.487016 9 C 3.674868 2.441418 3.780060 4.218394 2.485687 10 C 4.218036 3.780083 2.441628 3.675135 1.343483 11 H 4.918955 4.219717 3.452280 4.600820 2.141098 12 H 4.877188 4.663010 2.701644 4.043768 2.136952 13 H 4.600589 3.452261 4.219582 4.919223 2.770621 14 H 4.045061 2.702930 4.663807 4.878740 3.486656 15 S 3.826993 3.647065 3.983227 3.991440 3.824355 16 O 4.209824 4.322770 3.657564 3.866904 3.802598 17 H 2.184480 3.393879 2.133469 1.088703 3.470848 18 H 1.088772 2.134120 3.392750 2.183540 3.962394 19 O 4.525791 3.933007 4.839882 4.954062 4.270235 6 7 8 9 10 6 H 0.000000 7 H 5.012685 0.000000 8 C 3.498700 2.186902 0.000000 9 C 4.658098 2.636177 1.343471 0.000000 10 C 2.637514 4.657188 2.485680 2.941363 0.000000 11 H 3.717778 4.922801 2.770788 2.699299 1.080295 12 H 2.436699 5.612370 3.486046 4.021435 1.080180 13 H 4.923651 3.716733 2.141152 1.080582 2.698936 14 H 5.613856 2.437140 2.137889 1.080270 4.021581 15 S 4.589833 4.078542 3.629936 4.169860 4.520090 16 O 3.943253 5.005871 4.140198 4.874094 4.317031 17 H 2.492641 4.306714 3.962842 5.304879 4.572681 18 H 4.305239 2.494644 3.470979 4.573061 5.304480 19 O 5.537729 4.086012 3.734939 3.803562 4.809204 11 12 13 14 15 11 H 0.000000 12 H 1.800822 0.000000 13 H 2.080208 3.721837 0.000000 14 H 3.722014 5.101620 1.800393 0.000000 15 S 4.909636 5.082981 4.660873 4.547208 0.000000 16 O 4.883650 4.587389 5.218461 5.481686 1.406126 17 H 5.560322 4.763826 6.002449 5.937501 4.604486 18 H 6.002330 5.935695 5.560711 4.766090 4.373167 19 O 4.895446 5.529034 4.195357 3.958400 1.406316 16 17 18 19 16 O 0.000000 17 H 4.300757 0.000000 18 H 4.822882 2.458438 0.000000 19 O 2.628112 5.721308 5.097610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837891 0.7195751 0.6696417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4926988988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131406734538E-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=9.16D-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 0.000161707 -0.000031648 0.000110433 2 6 0.000179624 -0.000009717 0.000127293 3 6 -0.000036713 -0.000004859 0.000023543 4 6 0.000032994 0.000018857 0.000063663 5 6 0.000023195 -0.000012200 0.000042521 6 1 -0.000018603 0.000011684 0.000012478 7 1 0.000032032 -0.000010578 -0.000000535 8 6 0.000067545 -0.000006422 0.000082586 9 6 0.000031017 -0.000011574 0.000028619 10 6 0.000037295 -0.000012310 0.000044496 11 1 0.000006065 -0.000007986 0.000006139 12 1 -0.000001032 0.000001547 0.000004270 13 1 -0.000014123 -0.000010895 0.000010007 14 1 0.000008306 -0.000001412 0.000000665 15 16 -0.000150832 -0.000005201 -0.000290105 16 8 -0.000242556 0.000096654 -0.000197179 17 1 -0.000001114 0.000005491 0.000006172 18 1 0.000027346 0.000000314 0.000001938 19 8 -0.000142153 -0.000009744 -0.000077004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290105 RMS 0.000079269 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044142449 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94949 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -0.02268 -14.94949 2 -0.02263 -14.64439 3 -0.02258 -14.33929 4 -0.02252 -14.03419 5 -0.02246 -13.72909 6 -0.02240 -13.42399 7 -0.02233 -13.11889 8 -0.02226 -12.81379 9 -0.02218 -12.50869 10 -0.02209 -12.20359 11 -0.02200 -11.89849 12 -0.02191 -11.59338 13 -0.02180 -11.28828 14 -0.02169 -10.98318 15 -0.02157 -10.67808 16 -0.02144 -10.37298 17 -0.02131 -10.06788 18 -0.02116 -9.76278 19 -0.02100 -9.45768 20 -0.02083 -9.15257 21 -0.02064 -8.84747 22 -0.02044 -8.54236 23 -0.02022 -8.23725 24 -0.01998 -7.93214 25 -0.01972 -7.62703 26 -0.01944 -7.32192 27 -0.01913 -7.01682 28 -0.01880 -6.71172 29 -0.01843 -6.40663 30 -0.01803 -6.10155 31 -0.01759 -5.79647 32 -0.01712 -5.49139 33 -0.01659 -5.18631 34 -0.01602 -4.88123 35 -0.01540 -4.57614 36 -0.01471 -4.27104 37 -0.01396 -3.96593 38 -0.01314 -3.66082 39 -0.01224 -3.35571 40 -0.01126 -3.05060 41 -0.01020 -2.74548 42 -0.00906 -2.44037 43 -0.00783 -2.13527 44 -0.00654 -1.83019 45 -0.00518 -1.52511 46 -0.00380 -1.22005 47 -0.00246 -0.91501 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00469 0.91519 54 -0.00847 1.22027 55 -0.01299 1.52535 56 -0.01785 1.83039 57 -0.02262 2.13533 58 -0.02692 2.44002 59 -0.03054 2.74433 60 -0.03346 3.04843 61 -0.03574 3.35257 62 -0.03745 3.65641 63 -0.03870 3.95976 64 -0.03963 4.26331 65 -0.04035 4.56737 66 -0.04090 4.87175 67 -0.04131 5.17636 68 -0.04161 5.48114 69 -0.04179 5.78582 70 -0.04188 6.08694 -------------------------------------------------------------------------- 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 0.158373 -1.342337 1.898523 2 6 0 0.340272 -0.008638 1.947429 3 6 0 1.494088 -1.548869 -0.129931 4 6 0 0.748107 -2.134855 0.826083 5 6 0 1.750868 -0.097931 -0.146432 6 1 0 1.938361 -2.128066 -0.940477 7 1 0 -0.090596 0.597070 2.745168 8 6 0 1.132976 0.712710 0.936290 9 6 0 1.270031 2.046897 1.014236 10 6 0 2.512890 0.440315 -1.113159 11 1 0 2.739050 1.494432 -1.181893 12 1 0 2.961866 -0.138982 -1.906649 13 1 0 1.833591 2.634605 0.303844 14 1 0 0.819889 2.646836 1.791686 15 16 0 -1.994533 0.236152 -0.843601 16 8 0 -1.597209 -0.646076 -1.863893 17 1 0 0.560560 -3.207250 0.834427 18 1 0 -0.423437 -1.873441 2.650088 19 8 0 -2.125355 1.622438 -0.646568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438143 1.346785 0.000000 5 C 2.875140 2.526264 1.473578 2.469894 0.000000 6 H 3.441751 3.922482 1.090795 2.130138 2.187946 7 H 2.130750 1.090375 3.922050 3.442343 3.497909 8 C 2.469607 1.473473 2.526255 2.875568 1.487016 9 C 3.674868 2.441418 3.780060 4.218394 2.485687 10 C 4.218036 3.780083 2.441628 3.675135 1.343483 11 H 4.918955 4.219717 3.452280 4.600820 2.141098 12 H 4.877188 4.663010 2.701644 4.043768 2.136952 13 H 4.600589 3.452261 4.219582 4.919223 2.770621 14 H 4.045061 2.702930 4.663807 4.878740 3.486656 15 S 3.826993 3.647065 3.983227 3.991440 3.824355 16 O 4.209824 4.322770 3.657564 3.866904 3.802598 17 H 2.184480 3.393879 2.133469 1.088703 3.470848 18 H 1.088772 2.134120 3.392750 2.183540 3.962394 19 O 4.525791 3.933007 4.839882 4.954062 4.270235 6 7 8 9 10 6 H 0.000000 7 H 5.012685 0.000000 8 C 3.498700 2.186902 0.000000 9 C 4.658098 2.636177 1.343471 0.000000 10 C 2.637514 4.657188 2.485680 2.941363 0.000000 11 H 3.717778 4.922801 2.770788 2.699299 1.080295 12 H 2.436699 5.612370 3.486046 4.021435 1.080180 13 H 4.923651 3.716733 2.141152 1.080582 2.698936 14 H 5.613856 2.437140 2.137889 1.080270 4.021581 15 S 4.589833 4.078542 3.629936 4.169860 4.520090 16 O 3.943253 5.005871 4.140198 4.874094 4.317031 17 H 2.492641 4.306714 3.962842 5.304879 4.572681 18 H 4.305239 2.494644 3.470979 4.573061 5.304480 19 O 5.537729 4.086012 3.734939 3.803562 4.809204 11 12 13 14 15 11 H 0.000000 12 H 1.800822 0.000000 13 H 2.080208 3.721837 0.000000 14 H 3.722014 5.101620 1.800393 0.000000 15 S 4.909636 5.082981 4.660873 4.547208 0.000000 16 O 4.883650 4.587389 5.218461 5.481686 1.406126 17 H 5.560322 4.763826 6.002449 5.937501 4.604486 18 H 6.002330 5.935695 5.560711 4.766090 4.373167 19 O 4.895446 5.529034 4.195357 3.958400 1.406316 16 17 18 19 16 O 0.000000 17 H 4.300757 0.000000 18 H 4.822882 2.458438 0.000000 19 O 2.628112 5.721308 5.097610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837891 0.7195751 0.6696417 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152240 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152302 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.953020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846280 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847356 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.960362 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.343640 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352662 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841589 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841811 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841098 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841909 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859348 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.569307 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850906 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853949 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.572100 Mulliken charges: 1 1 C -0.142631 2 C -0.177491 3 C -0.152240 4 C -0.152302 5 C 0.046980 6 H 0.153720 7 H 0.152644 8 C 0.039638 9 C -0.343640 10 C -0.352662 11 H 0.158411 12 H 0.158189 13 H 0.158902 14 H 0.158091 15 S 1.140652 16 O -0.569307 17 H 0.149094 18 H 0.146051 19 O -0.572100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.024847 3 C 0.001481 4 C -0.003207 5 C 0.046980 8 C 0.039638 9 C -0.026647 10 C -0.036062 15 S 1.140652 16 O -0.569307 19 O -0.572100 APT charges: 1 1 C -0.142631 2 C -0.177491 3 C -0.152240 4 C -0.152302 5 C 0.046980 6 H 0.153720 7 H 0.152644 8 C 0.039638 9 C -0.343640 10 C -0.352662 11 H 0.158411 12 H 0.158189 13 H 0.158902 14 H 0.158091 15 S 1.140652 16 O -0.569307 17 H 0.149094 18 H 0.146051 19 O -0.572100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.024847 3 C 0.001481 4 C -0.003207 5 C 0.046980 8 C 0.039638 9 C -0.026647 10 C -0.036062 15 S 1.140652 16 O -0.569307 19 O -0.572100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3214 Y= -0.2597 Z= 1.5563 Tot= 1.6103 N-N= 3.274926988988D+02 E-N=-5.836316270677D+02 KE=-3.417620591730D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.955 4.725 123.804 -33.552 14.538 67.095 This type of calculation cannot be archived. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 14:02:48 2018.