Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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 13-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.48297 -0.10836 0. C -2.32984 -0.52417 0.57569 C -1.34879 0.42461 1.09737 C -1.64947 1.84651 0.9649 C -2.89446 2.22854 0.30774 C -3.7747 1.30284 -0.14177 H 0.48307 0.56198 2.24015 H -4.22213 -0.81765 -0.37282 H -2.10133 -1.58334 0.68714 C -0.13251 -0.01344 1.55651 C -0.72112 2.79668 1.30218 H -3.09179 3.29606 0.20312 H -4.71167 1.5843 -0.61705 H -0.83048 3.83616 1.01565 H 0.10319 2.62364 1.98442 H 0.12545 -1.06467 1.57624 O 0.695 2.21755 -0.10286 S 1.21975 0.86251 -0.1527 O 2.49085 0.38 0.28358 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 -3.482972 -0.108359 0.000000 2 6 0 -2.329844 -0.524172 0.575693 3 6 0 -1.348786 0.424612 1.097365 4 6 0 -1.649467 1.846508 0.964900 5 6 0 -2.894463 2.228538 0.307743 6 6 0 -3.774697 1.302839 -0.141774 7 1 0 0.483073 0.561976 2.240145 8 1 0 -4.222132 -0.817653 -0.372824 9 1 0 -2.101327 -1.583339 0.687139 10 6 0 -0.132505 -0.013438 1.556506 11 6 0 -0.721116 2.796680 1.302183 12 1 0 -3.091788 3.296064 0.203123 13 1 0 -4.711667 1.584305 -0.617053 14 1 0 -0.830480 3.836160 1.015647 15 1 0 0.103192 2.623640 1.984417 16 1 0 0.125447 -1.064670 1.576240 17 8 0 0.694999 2.217551 -0.102856 18 16 0 1.219754 0.862509 -0.152697 19 8 0 2.490854 0.379998 0.283576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354263 0.000000 3 C 2.458255 1.461098 0.000000 4 C 2.848557 2.496902 1.459364 0.000000 5 C 2.429431 2.822765 2.503352 1.458704 0.000000 6 C 1.447993 2.437279 2.862131 2.457012 1.354177 7 H 4.604032 3.444215 2.163451 2.797141 4.233126 8 H 1.090162 2.136953 3.458438 3.937749 3.391925 9 H 2.134636 1.089254 2.183225 3.470617 3.911958 10 C 3.695585 2.459907 1.371874 2.471957 3.770183 11 C 4.214591 3.760831 2.462240 1.370555 2.456651 12 H 3.432838 3.913256 3.476055 2.182156 1.090639 13 H 2.180724 3.397263 3.948808 3.456645 2.138344 14 H 4.860708 4.631862 3.451663 2.152215 2.710277 15 H 4.925678 4.220532 2.780436 2.171443 3.457351 16 H 4.052129 2.705861 2.149569 3.463959 4.644799 17 O 4.782873 4.138496 2.971905 2.602748 3.612887 18 S 4.804324 3.879830 2.889949 3.232601 4.359452 19 O 6.000459 4.913449 3.925185 4.444897 5.693797 6 7 8 9 10 6 C 0.000000 7 H 4.934675 0.000000 8 H 2.179465 5.556072 0.000000 9 H 3.437628 3.700450 2.491508 0.000000 10 C 4.228747 1.085081 4.592834 2.663953 0.000000 11 C 3.693363 2.706242 5.303411 4.633339 2.882344 12 H 2.135009 4.940074 4.304888 5.002385 4.641315 13 H 1.087670 6.016150 2.463472 4.306827 5.314684 14 H 4.052870 3.734314 5.923608 5.576194 3.949570 15 H 4.615542 2.111910 6.008953 4.923566 2.681947 16 H 4.875222 1.792943 4.770882 2.453169 1.082598 17 O 4.562499 2.876716 5.784766 4.784380 2.900958 18 S 5.013836 2.521649 5.699607 4.209166 2.348885 19 O 6.347416 2.809353 6.850504 5.010557 2.942304 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591058 2.495359 0.000000 14 H 1.083781 2.462806 4.774953 0.000000 15 H 1.083914 3.719282 5.570523 1.811205 0.000000 16 H 3.962550 5.590354 5.935088 5.024559 3.710894 17 O 2.077235 3.949249 5.467855 2.489584 2.207227 18 S 3.102365 4.963687 5.993194 3.796194 2.985892 19 O 4.146645 6.298873 7.357839 4.848942 3.691574 16 17 18 19 16 H 0.000000 17 O 3.730513 0.000000 18 S 2.810827 1.453957 0.000000 19 O 3.058300 2.598274 1.427882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114788 0.6908682 0.5919505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3185861555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372779076764E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142628 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221166 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543524 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089034 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856682 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845512 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823305 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638819 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801825 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633215 Mulliken charges: 1 1 C -0.055081 2 C -0.259818 3 C 0.204556 4 C -0.142628 5 C -0.069745 6 C -0.221166 7 H 0.178589 8 H 0.141271 9 H 0.160589 10 C -0.543524 11 C -0.089034 12 H 0.143318 13 H 0.154488 14 H 0.147765 15 H 0.147585 16 H 0.176695 17 O -0.638819 18 S 1.198175 19 O -0.633215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086190 2 C -0.099230 3 C 0.204556 4 C -0.142628 5 C 0.073573 6 C -0.066678 10 C -0.188240 11 C 0.206315 17 O -0.638819 18 S 1.198175 19 O -0.633215 APT charges: 1 1 C -0.055081 2 C -0.259818 3 C 0.204556 4 C -0.142628 5 C -0.069745 6 C -0.221166 7 H 0.178589 8 H 0.141271 9 H 0.160589 10 C -0.543524 11 C -0.089034 12 H 0.143318 13 H 0.154488 14 H 0.147765 15 H 0.147585 16 H 0.176695 17 O -0.638819 18 S 1.198175 19 O -0.633215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086190 2 C -0.099230 3 C 0.204556 4 C -0.142628 5 C 0.073573 6 C -0.066678 10 C -0.188240 11 C 0.206315 17 O -0.638819 18 S 1.198175 19 O -0.633215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5586 Z= -0.3800 Tot= 2.9007 N-N= 3.373185861555D+02 E-N=-6.031539369622D+02 KE=-3.430475698975D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.287 -14.941 106.598 18.797 -1.833 37.931 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002837 0.000003757 -0.000001174 2 6 0.000004231 0.000001386 0.000002529 3 6 -0.000011116 0.000005929 -0.000006917 4 6 -0.000018648 -0.000020015 -0.000001092 5 6 0.000007228 0.000002660 0.000006107 6 6 -0.000002501 -0.000006405 -0.000001703 7 1 -0.000000947 -0.000001430 -0.000000937 8 1 0.000000157 0.000000019 -0.000000098 9 1 0.000000128 -0.000000109 -0.000000209 10 6 0.000015593 0.000006603 -0.000003013 11 6 0.000036478 0.000001936 -0.000028162 12 1 -0.000000222 -0.000000212 0.000000204 13 1 0.000000354 -0.000000018 0.000000114 14 1 -0.000004071 0.000003338 0.000005417 15 1 -0.000002602 -0.000000515 0.000006642 16 1 0.000000522 0.000002105 -0.000001549 17 8 -0.000017809 0.000026998 0.000014058 18 16 -0.000003615 -0.000025448 0.000007927 19 8 -0.000000323 -0.000000581 0.000001853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036478 RMS 0.000009971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766019 -1.139597 -0.433552 2 6 0 -1.614174 -1.555118 0.141584 3 6 0 -0.632005 -0.606683 0.667592 4 6 0 -0.934136 0.819682 0.535357 5 6 0 -2.180663 1.198954 -0.125774 6 6 0 -3.058450 0.273362 -0.575628 7 1 0 1.201734 -0.465016 1.803731 8 1 0 -3.505708 -1.847899 -0.807058 9 1 0 -1.384971 -2.614257 0.252769 10 6 0 0.573511 -1.047484 1.137883 11 6 0 -0.020894 1.772194 0.884882 12 1 0 -2.377865 2.266532 -0.230757 13 1 0 -3.995315 0.552980 -1.052376 14 1 0 -0.134487 2.813441 0.607906 15 1 0 0.821042 1.595700 1.544205 16 1 0 0.834479 -2.097791 1.157060 17 8 0 1.424031 1.184597 -0.548292 18 16 0 1.942481 -0.165605 -0.591613 19 8 0 3.208488 -0.652820 -0.150315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352844 0.000000 3 C 2.459783 1.463171 0.000000 4 C 2.851904 2.501436 1.463997 0.000000 5 C 2.430265 2.824411 2.507607 1.461086 0.000000 6 C 1.449881 2.437963 2.864910 2.458753 1.352626 7 H 4.604733 3.446795 2.161823 2.796633 4.234665 8 H 1.090109 2.136245 3.460257 3.940946 3.391637 9 H 2.133766 1.089345 2.183893 3.474917 3.913694 10 C 3.691931 2.456882 1.367021 2.474337 3.772106 11 C 4.213373 3.763248 2.465710 1.365085 2.452475 12 H 3.434167 3.914954 3.480003 2.182810 1.090703 13 H 2.181497 3.396976 3.951577 3.458735 2.137484 14 H 4.861698 4.635864 3.456636 2.149366 2.707709 15 H 4.925483 4.221999 2.780339 2.168092 3.457812 16 H 4.051145 2.705844 2.147920 3.467876 4.648147 17 O 4.792867 4.148814 2.985690 2.620765 3.629401 18 S 4.810782 3.888202 2.899677 3.242803 4.367990 19 O 6.000993 4.915019 3.926893 4.449690 5.698475 6 7 8 9 10 6 C 0.000000 7 H 4.935151 0.000000 8 H 2.180217 5.557751 0.000000 9 H 3.438767 3.703480 2.491600 0.000000 10 C 4.227516 1.085028 4.589498 2.659672 0.000000 11 C 3.688676 2.710020 5.302044 4.636942 2.892734 12 H 2.134211 4.941054 4.304961 5.004172 4.643973 13 H 1.087746 6.016891 2.462542 4.306820 5.313463 14 H 4.049977 3.736811 5.924132 5.581195 3.960918 15 H 4.614404 2.111594 6.008958 4.925245 2.685664 16 H 4.876420 1.794162 4.770475 2.451619 1.082413 17 O 4.574247 2.881432 5.793559 4.792023 2.923826 18 S 5.020185 2.525079 5.706075 4.216730 2.375488 19 O 6.349269 2.807246 6.851274 5.010946 2.959446 11 12 13 14 15 11 C 0.000000 12 H 2.654116 0.000000 13 H 4.586445 2.495489 0.000000 14 H 1.083427 2.456666 4.772024 0.000000 15 H 1.083841 3.719342 5.570170 1.809028 0.000000 16 H 3.972723 5.593970 5.935917 5.035937 3.713750 17 O 2.118270 3.965580 5.479266 2.533555 2.216110 18 S 3.128888 4.971005 5.998841 3.824572 2.986894 19 O 4.169080 6.303683 7.359514 4.874971 3.691496 16 17 18 19 16 H 0.000000 17 O 3.745647 0.000000 18 S 2.831761 1.446966 0.000000 19 O 3.071333 2.592060 1.426498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975273 0.6882109 0.5905313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9654277145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 1.354045 -1.946181 -0.817842 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386921677148E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080813 0.000012570 -0.000125175 2 6 0.000059723 -0.000052690 -0.000013849 3 6 -0.000398874 0.000078229 0.000129475 4 6 -0.000503904 -0.000091095 0.000208990 5 6 -0.000118000 0.000084584 0.000065452 6 6 -0.000092706 -0.000136023 -0.000127549 7 1 -0.000081871 -0.000063407 -0.000020827 8 1 0.000001726 -0.000001237 -0.000015737 9 1 -0.000000481 -0.000007414 -0.000016771 10 6 -0.000555475 -0.000322796 0.001383187 11 6 -0.000889150 0.000629764 0.001383874 12 1 -0.000022837 0.000002153 -0.000011627 13 1 0.000001564 -0.000012141 -0.000024805 14 1 -0.000211795 0.000053618 0.000272359 15 1 -0.000167150 0.000089356 -0.000065814 16 1 -0.000087777 -0.000031425 0.000155357 17 8 0.001246840 0.000192650 -0.001498929 18 16 0.001740408 -0.000004391 -0.001564062 19 8 0.000160574 -0.000420306 -0.000113549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740408 RMS 0.000525676 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 = 0.000003294 at pt 18 Maximum DWI gradient std dev = 0.071438556 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.26925 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765867 -1.140703 -0.434656 2 6 0 -1.615021 -1.555839 0.140509 3 6 0 -0.632802 -0.607481 0.670674 4 6 0 -0.936414 0.822253 0.538856 5 6 0 -2.183760 1.199232 -0.125818 6 6 0 -3.059082 0.273407 -0.576868 7 1 0 1.201374 -0.462536 1.803222 8 1 0 -3.505471 -1.848421 -0.809289 9 1 0 -1.384955 -2.614941 0.250946 10 6 0 0.563240 -1.050696 1.152701 11 6 0 -0.036095 1.777300 0.900089 12 1 0 -2.381116 2.266768 -0.231388 13 1 0 -3.995447 0.551508 -1.055636 14 1 0 -0.157058 2.820729 0.635672 15 1 0 0.819885 1.598757 1.539648 16 1 0 0.825320 -2.100506 1.173648 17 8 0 1.435949 1.183119 -0.560886 18 16 0 1.949323 -0.164037 -0.598219 19 8 0 3.209920 -0.656582 -0.151355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351888 0.000000 3 C 2.460904 1.464654 0.000000 4 C 2.854438 2.504897 1.467547 0.000000 5 C 2.430951 2.825741 2.510793 1.462798 0.000000 6 C 1.451174 2.438459 2.866907 2.460038 1.351586 7 H 4.605107 3.448479 2.160527 2.796327 4.235777 8 H 1.090059 2.135772 3.461568 3.943354 3.391495 9 H 2.133154 1.089414 2.184445 3.478272 3.915093 10 C 3.689276 2.454490 1.363563 2.476631 3.773963 11 C 4.212831 3.765605 2.468981 1.361315 2.449309 12 H 3.435143 3.916316 3.483048 2.183360 1.090746 13 H 2.181986 3.396778 3.953579 3.460258 2.136894 14 H 4.862554 4.639525 3.461240 2.147249 2.704930 15 H 4.925458 4.223486 2.780809 2.165440 3.457641 16 H 4.050246 2.705421 2.146678 3.471193 4.650961 17 O 4.803263 4.159598 3.000453 2.639652 3.645797 18 S 4.818055 3.897099 2.911032 3.254717 4.377675 19 O 6.002055 4.916696 3.929969 4.455943 5.704076 6 7 8 9 10 6 C 0.000000 7 H 4.935375 0.000000 8 H 2.180696 5.558802 0.000000 9 H 3.439553 3.705604 2.491634 0.000000 10 C 4.226804 1.084585 4.586958 2.656217 0.000000 11 C 3.685315 2.713640 5.301358 4.640322 2.901822 12 H 2.133654 4.941961 4.304988 5.005603 4.646558 13 H 1.087814 6.017334 2.461793 4.306765 5.312762 14 H 4.047326 3.740099 5.924588 5.585898 3.971659 15 H 4.613304 2.112803 6.009097 4.927202 2.689832 16 H 4.877329 1.794637 4.769836 2.449763 1.082232 17 O 4.586189 2.890019 5.802548 4.800190 2.947529 18 S 5.027517 2.532874 5.712835 4.224385 2.402731 19 O 6.351876 2.809320 6.851995 5.010977 2.976710 11 12 13 14 15 11 C 0.000000 12 H 2.649329 0.000000 13 H 4.583000 2.495509 0.000000 14 H 1.083187 2.450531 4.768974 0.000000 15 H 1.083334 3.718765 5.569528 1.806877 0.000000 16 H 3.981739 5.597181 5.936554 5.047082 3.717328 17 O 2.157409 3.981563 5.490334 2.578990 2.228123 18 S 3.155250 4.979566 6.005125 3.855925 2.992248 19 O 4.191173 6.309680 7.361693 4.903840 3.695716 16 17 18 19 16 H 0.000000 17 O 3.763464 0.000000 18 S 2.855312 1.442142 0.000000 19 O 3.086562 2.588279 1.425269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830647 0.6853048 0.5889756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5822052971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000382 0.000092 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422514404278E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042732 -0.000073755 -0.000187743 2 6 -0.000022276 -0.000080244 -0.000084616 3 6 -0.000353097 0.000025587 0.000337713 4 6 -0.000533743 0.000119831 0.000421408 5 6 -0.000332924 0.000066893 0.000063217 6 6 -0.000119251 -0.000099899 -0.000188023 7 1 -0.000065580 -0.000028257 -0.000001364 8 1 0.000004342 -0.000005102 -0.000028224 9 1 0.000000574 -0.000007773 -0.000022930 10 6 -0.001160204 -0.000415586 0.002055385 11 6 -0.001744058 0.000802263 0.002077311 12 1 -0.000038686 0.000001833 -0.000009084 13 1 0.000001048 -0.000018463 -0.000038813 14 1 -0.000284349 0.000046758 0.000368097 15 1 -0.000129662 0.000087254 -0.000062570 16 1 -0.000124950 -0.000038158 0.000224176 17 8 0.002048624 -0.000006826 -0.002293674 18 16 0.002639450 0.000337611 -0.002438646 19 8 0.000257474 -0.000713968 -0.000191619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639450 RMS 0.000817764 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 = 0.000002070 at pt 18 Maximum DWI gradient std dev = 0.039252430 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.53850 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765748 -1.141763 -0.435960 2 6 0 -1.615827 -1.556424 0.139534 3 6 0 -0.633990 -0.608006 0.673820 4 6 0 -0.939103 0.824581 0.542478 5 6 0 -2.187001 1.199426 -0.125589 6 6 0 -3.059824 0.273266 -0.578205 7 1 0 1.200000 -0.460260 1.804073 8 1 0 -3.504982 -1.849072 -0.811953 9 1 0 -1.384795 -2.615467 0.249079 10 6 0 0.553119 -1.053443 1.167574 11 6 0 -0.050815 1.782133 0.915095 12 1 0 -2.384640 2.266888 -0.231746 13 1 0 -3.995544 0.549971 -1.059180 14 1 0 -0.180051 2.827620 0.663952 15 1 0 0.817635 1.602255 1.536530 16 1 0 0.815457 -2.102962 1.191350 17 8 0 1.447634 1.182105 -0.573446 18 16 0 1.956472 -0.162538 -0.605001 19 8 0 3.211482 -0.660766 -0.152416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351094 0.000000 3 C 2.461890 1.465934 0.000000 4 C 2.856656 2.507889 1.470596 0.000000 5 C 2.431552 2.826878 2.513506 1.464265 0.000000 6 C 1.452247 2.438861 2.868603 2.461166 1.350723 7 H 4.605361 3.449805 2.159357 2.796104 4.236736 8 H 1.090011 2.135387 3.462710 3.945458 3.391387 9 H 2.132631 1.089472 2.184951 3.481186 3.916289 10 C 3.687005 2.452384 1.360675 2.478800 3.775706 11 C 4.212526 3.767853 2.472058 1.358235 2.446602 12 H 3.435964 3.917478 3.485663 2.183861 1.090782 13 H 2.182376 3.396596 3.955281 3.461582 2.136401 14 H 4.863295 4.642877 3.465499 2.145479 2.702266 15 H 4.925544 4.224996 2.781499 2.163110 3.457275 16 H 4.049330 2.704842 2.145607 3.474194 4.653478 17 O 4.813715 4.170452 3.015515 2.658876 3.662164 18 S 4.825642 3.906222 2.923067 3.267334 4.387842 19 O 6.003252 4.918369 3.933587 4.462790 5.710049 6 7 8 9 10 6 C 0.000000 7 H 4.935526 0.000000 8 H 2.181083 5.559609 0.000000 9 H 3.440189 3.707303 2.491655 0.000000 10 C 4.226259 1.084183 4.584729 2.653124 0.000000 11 C 3.682493 2.717194 5.300907 4.643486 2.910150 12 H 2.133175 4.942827 4.304989 5.006823 4.648992 13 H 1.087876 6.017679 2.461134 4.306687 5.312223 14 H 4.044845 3.743604 5.924940 5.590235 3.981686 15 H 4.612267 2.114651 6.009330 4.929240 2.694221 16 H 4.878073 1.794930 4.769055 2.447784 1.082070 17 O 4.598172 2.900220 5.811482 4.808404 2.971360 18 S 5.035263 2.542542 5.719677 4.232065 2.430047 19 O 6.354762 2.813203 6.852588 5.010770 2.993904 11 12 13 14 15 11 C 0.000000 12 H 2.645179 0.000000 13 H 4.580051 2.495488 0.000000 14 H 1.082967 2.444772 4.766010 0.000000 15 H 1.082933 3.717944 5.568816 1.805073 0.000000 16 H 3.990076 5.600127 5.937060 5.057650 3.721261 17 O 2.195709 3.997479 5.501247 2.624544 2.241745 18 S 3.181452 4.988656 6.011692 3.887932 2.999600 19 O 4.213065 6.316173 7.364057 4.933334 3.701933 16 17 18 19 16 H 0.000000 17 O 3.782303 0.000000 18 S 2.879937 1.438046 0.000000 19 O 3.102672 2.585459 1.424119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9686385 0.6823038 0.5873769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1922465376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000414 0.000092 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470121949360E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030593 -0.000112471 -0.000254545 2 6 -0.000058275 -0.000075373 -0.000106714 3 6 -0.000396999 0.000034195 0.000455879 4 6 -0.000627237 0.000190902 0.000555516 5 6 -0.000471320 0.000048132 0.000110159 6 6 -0.000154269 -0.000113785 -0.000238305 7 1 -0.000072258 -0.000012455 0.000022464 8 1 0.000009161 -0.000008884 -0.000040721 9 1 0.000003069 -0.000006203 -0.000027145 10 6 -0.001453973 -0.000391062 0.002440855 11 6 -0.002113334 0.000856113 0.002417729 12 1 -0.000051410 0.000000185 -0.000003735 13 1 0.000001272 -0.000022818 -0.000050415 14 1 -0.000329014 0.000044397 0.000427002 15 1 -0.000128787 0.000088775 -0.000042031 16 1 -0.000151857 -0.000034710 0.000272585 17 8 0.002431061 0.000011184 -0.002714955 18 16 0.003255922 0.000467037 -0.002986455 19 8 0.000338841 -0.000963158 -0.000237168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255922 RMS 0.000985445 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 = 0.000001383 at pt 14 Maximum DWI gradient std dev = 0.021822113 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.80778 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765637 -1.142804 -0.437535 2 6 0 -1.616606 -1.556863 0.138660 3 6 0 -0.635612 -0.608245 0.677096 4 6 0 -0.942277 0.826685 0.546283 5 6 0 -2.190491 1.199519 -0.125004 6 6 0 -3.060713 0.272921 -0.579662 7 1 0 1.197558 -0.457880 1.806300 8 1 0 -3.504162 -1.849894 -0.815196 9 1 0 -1.384465 -2.615819 0.247180 10 6 0 0.543142 -1.055548 1.182509 11 6 0 -0.064991 1.786581 0.929814 12 1 0 -2.388600 2.266876 -0.231635 13 1 0 -3.995635 0.548333 -1.063047 14 1 0 -0.203068 2.833959 0.692422 15 1 0 0.814255 1.605911 1.535006 16 1 0 0.805079 -2.104918 1.210087 17 8 0 1.459115 1.181572 -0.585918 18 16 0 1.963973 -0.161078 -0.611976 19 8 0 3.213165 -0.665490 -0.153526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350451 0.000000 3 C 2.462755 1.467017 0.000000 4 C 2.858571 2.510414 1.473153 0.000000 5 C 2.432066 2.827809 2.515755 1.465494 0.000000 6 C 1.453117 2.439168 2.870018 2.462149 1.350030 7 H 4.605521 3.450841 2.158292 2.795825 4.237426 8 H 1.089965 2.135082 3.463698 3.947272 3.391315 9 H 2.132192 1.089520 2.185397 3.483651 3.917270 10 C 3.685129 2.450602 1.358302 2.480736 3.777257 11 C 4.212414 3.769887 2.474806 1.355775 2.444389 12 H 3.436636 3.918427 3.487847 2.184298 1.090810 13 H 2.182683 3.396428 3.956705 3.462718 2.136003 14 H 4.863970 4.645865 3.469308 2.144047 2.699894 15 H 4.925645 4.226347 2.782195 2.161058 3.456775 16 H 4.048498 2.704234 2.144692 3.476807 4.655665 17 O 4.824238 4.181399 3.030929 2.678527 3.678640 18 S 4.833573 3.915638 2.935900 3.280782 4.398630 19 O 6.004545 4.920022 3.937804 4.470349 5.716518 6 7 8 9 10 6 C 0.000000 7 H 4.935559 0.000000 8 H 2.181392 5.560226 0.000000 9 H 3.440682 3.708692 2.491665 0.000000 10 C 4.225854 1.083781 4.582846 2.650463 0.000000 11 C 3.680222 2.720268 5.300652 4.646302 2.917426 12 H 2.132771 4.943480 4.304976 5.007819 4.651173 13 H 1.087930 6.017878 2.460583 4.306594 5.311821 14 H 4.042677 3.746823 5.925252 5.594106 3.990650 15 H 4.611297 2.116543 6.009556 4.931112 2.698355 16 H 4.878695 1.795061 4.768267 2.445877 1.081920 17 O 4.610263 2.911859 5.820350 4.816656 2.995171 18 S 5.043497 2.554123 5.726596 4.239804 2.457441 19 O 6.357968 2.818988 6.852963 5.010245 3.011007 11 12 13 14 15 11 C 0.000000 12 H 2.641743 0.000000 13 H 4.577632 2.495435 0.000000 14 H 1.082784 2.439675 4.763330 0.000000 15 H 1.082577 3.717012 5.568069 1.803607 0.000000 16 H 3.997417 5.602743 5.937485 5.067233 3.725038 17 O 2.233020 4.013516 5.512072 2.669717 2.257040 18 S 3.207364 4.998451 6.018609 3.920175 3.008926 19 O 4.234688 6.323341 7.366640 4.963106 3.710144 16 17 18 19 16 H 0.000000 17 O 3.801896 0.000000 18 S 2.905420 1.434667 0.000000 19 O 3.119338 2.583659 1.423056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543207 0.6791955 0.5857319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7965636662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523693721954E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016504 -0.000134848 -0.000314213 2 6 -0.000077607 -0.000057401 -0.000108262 3 6 -0.000441821 0.000057063 0.000535091 4 6 -0.000703343 0.000220985 0.000642001 5 6 -0.000571081 0.000025321 0.000166952 6 6 -0.000182587 -0.000132415 -0.000270887 7 1 -0.000079361 0.000001439 0.000045659 8 1 0.000014988 -0.000012131 -0.000051943 9 1 0.000005850 -0.000003619 -0.000028543 10 6 -0.001584441 -0.000300914 0.002594112 11 6 -0.002241646 0.000824336 0.002521154 12 1 -0.000061530 -0.000001768 0.000004233 13 1 0.000001231 -0.000025642 -0.000057756 14 1 -0.000341294 0.000033753 0.000445093 15 1 -0.000127662 0.000085500 -0.000015360 16 1 -0.000165528 -0.000025778 0.000297660 17 8 0.002578648 0.000055443 -0.002873895 18 16 0.003610365 0.000539875 -0.003264233 19 8 0.000383323 -0.001149199 -0.000266863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610365 RMS 0.001062578 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 = 0.000000929 at pt 33 Maximum DWI gradient std dev = 0.015101224 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.07707 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765492 -1.143845 -0.439400 2 6 0 -1.617362 -1.557166 0.137890 3 6 0 -0.637642 -0.608219 0.680554 4 6 0 -0.945923 0.828615 0.550297 5 6 0 -2.194268 1.199518 -0.124063 6 6 0 -3.061741 0.272393 -0.581228 7 1 0 1.194183 -0.455244 1.809700 8 1 0 -3.502966 -1.850888 -0.819068 9 1 0 -1.383970 -2.616002 0.245298 10 6 0 0.533296 -1.056981 1.197422 11 6 0 -0.078681 1.790630 0.944222 12 1 0 -2.393055 2.266742 -0.230970 13 1 0 -3.995747 0.546579 -1.067181 14 1 0 -0.225722 2.839648 0.720581 15 1 0 0.809865 1.609565 1.534987 16 1 0 0.794402 -2.106285 1.229523 17 8 0 1.470457 1.181411 -0.598275 18 16 0 1.971802 -0.159620 -0.619110 19 8 0 3.214924 -0.670743 -0.154698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349925 0.000000 3 C 2.463521 1.467936 0.000000 4 C 2.860233 2.512541 1.475295 0.000000 5 C 2.432506 2.828559 2.517618 1.466525 0.000000 6 C 1.453826 2.439395 2.871206 2.463010 1.349470 7 H 4.605610 3.451661 2.157303 2.795432 4.237838 8 H 1.089920 2.134840 3.464560 3.948844 3.391268 9 H 2.131820 1.089560 2.185783 3.485727 3.918061 10 C 3.683576 2.449107 1.356333 2.482405 3.778587 11 C 4.212423 3.771664 2.477183 1.353794 2.442612 12 H 3.437187 3.919187 3.489663 2.184669 1.090831 13 H 2.182927 3.396271 3.957904 3.463699 2.135680 14 H 4.864587 4.648459 3.472616 2.142881 2.697892 15 H 4.925713 4.227470 2.782786 2.159233 3.456212 16 H 4.047770 2.703665 2.143903 3.479039 4.657540 17 O 4.834803 4.192418 3.046680 2.698625 3.695324 18 S 4.841792 3.925339 2.949503 3.295033 4.410042 19 O 6.005851 4.921620 3.942565 4.478587 5.723476 6 7 8 9 10 6 C 0.000000 7 H 4.935472 0.000000 8 H 2.181644 5.560706 0.000000 9 H 3.441059 3.709865 2.491670 0.000000 10 C 4.225533 1.083394 4.581259 2.648206 0.000000 11 C 3.678408 2.722717 5.300526 4.648729 2.923614 12 H 2.132428 4.943867 4.304955 5.008619 4.653060 13 H 1.087978 6.017929 2.460130 4.306495 5.311503 14 H 4.040855 3.749483 5.925536 5.597459 3.998400 15 H 4.610394 2.118161 6.009728 4.932710 2.702020 16 H 4.879218 1.795095 4.767529 2.444139 1.081779 17 O 4.622491 2.924604 5.829110 4.824905 3.018807 18 S 5.052191 2.567334 5.733539 4.247614 2.484823 19 O 6.361443 2.826428 6.853042 5.009377 3.027959 11 12 13 14 15 11 C 0.000000 12 H 2.638955 0.000000 13 H 4.575676 2.495362 0.000000 14 H 1.082624 2.435365 4.761024 0.000000 15 H 1.082268 3.716071 5.567327 1.802443 0.000000 16 H 4.003701 5.605023 5.937850 5.075621 3.728416 17 O 2.269422 4.029837 5.522887 2.714067 2.273875 18 S 3.232950 5.008978 6.025872 3.952151 3.019975 19 O 4.256034 6.331198 7.369415 4.992696 3.720101 16 17 18 19 16 H 0.000000 17 O 3.821889 0.000000 18 S 2.931420 1.431832 0.000000 19 O 3.136204 2.582711 1.422068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401962 0.6759935 0.5840485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3981966972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000054 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579242451977E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000909 -0.000146773 -0.000365414 2 6 -0.000085826 -0.000035785 -0.000097321 3 6 -0.000483197 0.000084645 0.000587724 4 6 -0.000762468 0.000226598 0.000694254 5 6 -0.000641349 0.000003981 0.000223455 6 6 -0.000203838 -0.000150670 -0.000288723 7 1 -0.000085384 0.000013386 0.000064356 8 1 0.000021178 -0.000014650 -0.000061665 9 1 0.000008421 -0.000000870 -0.000027849 10 6 -0.001606139 -0.000183460 0.002593151 11 6 -0.002222972 0.000748119 0.002478207 12 1 -0.000069625 -0.000003593 0.000013361 13 1 0.000000812 -0.000027442 -0.000061423 14 1 -0.000331797 0.000022064 0.000434353 15 1 -0.000126717 0.000078845 0.000010999 16 1 -0.000168398 -0.000014299 0.000304147 17 8 0.002585976 0.000102942 -0.002864310 18 16 0.003773095 0.000574827 -0.003350817 19 8 0.000397319 -0.001277865 -0.000286486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773095 RMS 0.001080142 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 = 0.000000612 at pt 67 Maximum DWI gradient std dev = 0.011766928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.34637 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765274 -1.144902 -0.441575 2 6 0 -1.618099 -1.557349 0.137228 3 6 0 -0.640067 -0.607948 0.684241 4 6 0 -0.950039 0.830412 0.554546 5 6 0 -2.198365 1.199432 -0.122762 6 6 0 -3.062908 0.271697 -0.582891 7 1 0 1.189988 -0.452244 1.814100 8 1 0 -3.501353 -1.852051 -0.823621 9 1 0 -1.383315 -2.616028 0.243478 10 6 0 0.523587 -1.057732 1.212234 11 6 0 -0.091940 1.794290 0.958294 12 1 0 -2.398065 2.266498 -0.229682 13 1 0 -3.995910 0.544693 -1.071526 14 1 0 -0.247714 2.844659 0.748013 15 1 0 0.804557 1.613101 1.536387 16 1 0 0.783630 -2.106998 1.249340 17 8 0 1.481728 1.181546 -0.610487 18 16 0 1.979935 -0.158145 -0.626369 19 8 0 3.216720 -0.676515 -0.155949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349494 0.000000 3 C 2.464200 1.468718 0.000000 4 C 2.861677 2.514331 1.477086 0.000000 5 C 2.432885 2.829160 2.519160 1.467392 0.000000 6 C 1.454410 2.439560 2.872204 2.463765 1.349017 7 H 4.605642 3.452320 2.156369 2.794887 4.237971 8 H 1.089877 2.134649 3.465313 3.950209 3.391243 9 H 2.131506 1.089593 2.186110 3.487469 3.918695 10 C 3.682294 2.447872 1.354686 2.483790 3.779686 11 C 4.212505 3.773168 2.479173 1.352187 2.441222 12 H 3.437644 3.919794 3.491168 2.184980 1.090845 13 H 2.183125 3.396123 3.958912 3.464546 2.135417 14 H 4.865164 4.650665 3.475414 2.141934 2.696305 15 H 4.925708 4.228317 2.783191 2.157596 3.455638 16 H 4.047165 2.703185 2.143222 3.480909 4.659124 17 O 4.845401 4.203516 3.062780 2.719206 3.712314 18 S 4.850241 3.935315 2.963854 3.310067 4.422083 19 O 6.007097 4.923139 3.947838 4.487484 5.730918 6 7 8 9 10 6 C 0.000000 7 H 4.935259 0.000000 8 H 2.181855 5.561089 0.000000 9 H 3.441348 3.710890 2.491675 0.000000 10 C 4.225258 1.083028 4.579934 2.646328 0.000000 11 C 3.676982 2.724455 5.300483 4.650755 2.928718 12 H 2.132137 4.943958 4.304934 5.009258 4.654641 13 H 1.088019 6.017829 2.459761 4.306396 5.311232 14 H 4.039401 3.751412 5.925815 5.600290 4.004879 15 H 4.609554 2.119275 6.009807 4.933957 2.705063 16 H 4.879664 1.795075 4.766891 2.442647 1.081646 17 O 4.634900 2.938197 5.837741 4.833145 3.042155 18 S 5.061315 2.581937 5.740448 4.255499 2.512104 19 O 6.365148 2.835319 6.852749 5.008151 3.044703 11 12 13 14 15 11 C 0.000000 12 H 2.636756 0.000000 13 H 4.574129 2.495281 0.000000 14 H 1.082478 2.431906 4.759154 0.000000 15 H 1.082002 3.715201 5.566614 1.801539 0.000000 16 H 4.008913 5.606975 5.938173 5.082707 3.731216 17 O 2.304986 4.046594 5.533774 2.757251 2.292131 18 S 3.258193 5.020272 6.033479 3.983487 3.032546 19 O 4.277107 6.339761 7.372358 5.021764 3.731604 16 17 18 19 16 H 0.000000 17 O 3.841981 0.000000 18 S 2.957610 1.429417 0.000000 19 O 3.152942 2.582478 1.421141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263181 0.6727098 0.5823307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9992082467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634241209247E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-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 0.000021538 -0.000152391 -0.000406868 2 6 -0.000087509 -0.000015619 -0.000079712 3 6 -0.000516472 0.000110227 0.000621942 4 6 -0.000803767 0.000220084 0.000722128 5 6 -0.000689204 -0.000013903 0.000273513 6 6 -0.000217916 -0.000165224 -0.000294464 7 1 -0.000089124 0.000023563 0.000077663 8 1 0.000027274 -0.000016359 -0.000069697 9 1 0.000010535 0.000001613 -0.000025717 10 6 -0.001559817 -0.000063184 0.002492689 11 6 -0.002122436 0.000654686 0.002348290 12 1 -0.000075965 -0.000005141 0.000022514 13 1 0.000000083 -0.000028507 -0.000062147 14 1 -0.000309037 0.000012170 0.000404905 15 1 -0.000124500 0.000070130 0.000034036 16 1 -0.000163102 -0.000002463 0.000296606 17 8 0.002515247 0.000142059 -0.002750300 18 16 0.003795958 0.000584212 -0.003306176 19 8 0.000388213 -0.001355953 -0.000299204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795958 RMS 0.001059576 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= -0.0000092477 Current lowest Hessian eigenvalue = 0.0000446149 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.009899911 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.61567 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764950 -1.145985 -0.444071 2 6 0 -1.618820 -1.557429 0.136683 3 6 0 -0.642876 -0.607455 0.688194 4 6 0 -0.954621 0.832109 0.559046 5 6 0 -2.202807 1.199271 -0.121103 6 6 0 -3.064207 0.270843 -0.584638 7 1 0 1.185077 -0.448816 1.819343 8 1 0 -3.499284 -1.853377 -0.828896 9 1 0 -1.382509 -2.615914 0.241756 10 6 0 0.514026 -1.057814 1.226870 11 6 0 -0.104816 1.797591 0.972005 12 1 0 -2.403675 2.266157 -0.227724 13 1 0 -3.996147 0.542660 -1.076031 14 1 0 -0.268840 2.849020 0.774379 15 1 0 0.798420 1.616449 1.539095 16 1 0 0.772950 -2.107031 1.269228 17 8 0 1.492996 1.181923 -0.622528 18 16 0 1.988340 -0.156647 -0.633720 19 8 0 3.218521 -0.682785 -0.157290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349139 0.000000 3 C 2.464799 1.469380 0.000000 4 C 2.862933 2.515838 1.478583 0.000000 5 C 2.433215 2.829644 2.520437 1.468121 0.000000 6 C 1.454894 2.439678 2.873039 2.464424 1.348648 7 H 4.605627 3.452855 2.155477 2.794177 4.237839 8 H 1.089835 2.134496 3.465970 3.951396 3.391236 9 H 2.131242 1.089621 2.186383 3.488929 3.919208 10 C 3.681236 2.446866 1.353299 2.484899 3.780561 11 C 4.212626 3.774404 2.480787 1.350874 2.440172 12 H 3.438028 3.920280 3.492415 2.185237 1.090854 13 H 2.183286 3.395988 3.959757 3.465276 2.135204 14 H 4.865721 4.652514 3.477722 2.141167 2.695142 15 H 4.925605 4.228866 2.783365 2.156116 3.455091 16 H 4.046695 2.702829 2.142636 3.482442 4.660448 17 O 4.856037 4.214717 3.079255 2.740313 3.729703 18 S 4.858860 3.945543 2.978923 3.325861 4.434749 19 O 6.008221 4.924559 3.953594 4.497016 5.738836 6 7 8 9 10 6 C 0.000000 7 H 4.934921 0.000000 8 H 2.182033 5.561403 0.000000 9 H 3.441570 3.711818 2.491685 0.000000 10 C 4.225002 1.082688 4.578837 2.644801 0.000000 11 C 3.675880 2.725463 5.300493 4.652396 2.932790 12 H 2.131892 4.943754 4.304919 5.009771 4.655922 13 H 1.088055 6.017583 2.459460 4.306304 5.310982 14 H 4.038316 3.752538 5.926111 5.602629 4.010110 15 H 4.608772 2.119755 6.009770 4.934819 2.707406 16 H 4.880049 1.795035 4.766387 2.441447 1.081522 17 O 4.647536 2.952432 5.846237 4.841392 3.065139 18 S 5.070837 2.597713 5.747260 4.263458 2.539193 19 O 6.369043 2.845472 6.852025 5.006566 3.061183 11 12 13 14 15 11 C 0.000000 12 H 2.635083 0.000000 13 H 4.572938 2.495202 0.000000 14 H 1.082341 2.429293 4.757745 0.000000 15 H 1.081775 3.714456 5.565948 1.800851 0.000000 16 H 4.013089 5.608617 5.938467 5.088481 3.733333 17 O 2.339782 4.063924 5.544818 2.799040 2.311679 18 S 3.283093 5.032356 6.041420 4.013931 3.046458 19 O 4.297922 6.349040 7.375448 5.050083 3.744474 16 17 18 19 16 H 0.000000 17 O 3.861919 0.000000 18 S 2.983686 1.427327 0.000000 19 O 3.169266 2.582832 1.420265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9127186 0.6693564 0.5805808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6010446064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687157431997E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043781 -0.000153959 -0.000437844 2 6 -0.000085461 0.000001043 -0.000059208 3 6 -0.000539957 0.000130931 0.000641714 4 6 -0.000828191 0.000207994 0.000732110 5 6 -0.000719221 -0.000027988 0.000314462 6 6 -0.000225459 -0.000175168 -0.000290792 7 1 -0.000090412 0.000031801 0.000085953 8 1 0.000032930 -0.000017261 -0.000075873 9 1 0.000012116 0.000003660 -0.000022720 10 6 -0.001472838 0.000045264 0.002332467 11 6 -0.001980886 0.000561313 0.002171189 12 1 -0.000080692 -0.000006425 0.000030886 13 1 -0.000000803 -0.000029017 -0.000060715 14 1 -0.000279807 0.000005365 0.000365210 15 1 -0.000120809 0.000060831 0.000052314 16 1 -0.000152294 0.000008195 0.000279402 17 8 0.002405038 0.000170991 -0.002575889 18 16 0.003719488 0.000573760 -0.003176066 19 8 0.000363476 -0.001391330 -0.000306601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719488 RMS 0.001015613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.008554846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.88498 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764492 -1.147101 -0.446893 2 6 0 -1.619525 -1.557420 0.136260 3 6 0 -0.646056 -0.606759 0.692435 4 6 0 -0.959661 0.833734 0.563811 5 6 0 -2.207610 1.199043 -0.119087 6 6 0 -3.065633 0.269843 -0.586453 7 1 0 1.179549 -0.444943 1.825289 8 1 0 -3.496732 -1.854858 -0.834912 9 1 0 -1.381560 -2.615674 0.240164 10 6 0 0.504630 -1.057262 1.241260 11 6 0 -0.117359 1.800582 0.985328 12 1 0 -2.409921 2.265724 -0.225069 13 1 0 -3.996474 0.540469 -1.080649 14 1 0 -0.289000 2.852803 0.799439 15 1 0 0.791537 1.619593 1.542980 16 1 0 0.762518 -2.106386 1.288909 17 8 0 1.504331 1.182506 -0.634368 18 16 0 1.996983 -0.155133 -0.641135 19 8 0 3.220300 -0.689521 -0.158728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348844 0.000000 3 C 2.465321 1.469941 0.000000 4 C 2.864026 2.517109 1.479836 0.000000 5 C 2.433509 2.830042 2.521496 1.468734 0.000000 6 C 1.455298 2.439761 2.873732 2.464994 1.348349 7 H 4.605572 3.453293 2.154618 2.793306 4.237468 8 H 1.089795 2.134374 3.466539 3.952428 3.391246 9 H 2.131022 1.089644 2.186608 3.490153 3.919629 10 C 3.680366 2.446061 1.352124 2.485749 3.781230 11 C 4.212767 3.775393 2.482055 1.349794 2.439412 12 H 3.438358 3.920678 3.493450 2.185448 1.090858 13 H 2.183419 3.395864 3.960462 3.465903 2.135030 14 H 4.866275 4.654048 3.479585 2.140548 2.694379 15 H 4.925397 4.229124 2.783298 2.154772 3.454594 16 H 4.046361 2.702608 2.142135 3.483672 4.661542 17 O 4.866731 4.226055 3.096134 2.761980 3.747573 18 S 4.867584 3.955993 2.994667 3.342379 4.448025 19 O 6.009172 4.925867 3.959803 4.507155 5.747213 6 7 8 9 10 6 C 0.000000 7 H 4.934469 0.000000 8 H 2.182185 5.561667 0.000000 9 H 3.441745 3.712678 2.491703 0.000000 10 C 4.224751 1.082377 4.577942 2.643588 0.000000 11 C 3.675047 2.725782 5.300535 4.653686 2.935922 12 H 2.131689 4.943276 4.304912 5.010191 4.656926 13 H 1.088087 6.017202 2.459211 4.306223 5.310738 14 H 4.037582 3.752883 5.926442 5.604526 4.014182 15 H 4.608044 2.119566 6.009612 4.935299 2.709041 16 H 4.880388 1.794996 4.766036 2.440556 1.081405 17 O 4.660453 2.967151 5.854608 4.849675 3.087708 18 S 5.080716 2.614466 5.753914 4.271476 2.566001 19 O 6.373090 2.856713 6.850821 5.004627 3.077346 11 12 13 14 15 11 C 0.000000 12 H 2.633867 0.000000 13 H 4.572053 2.495130 0.000000 14 H 1.082212 2.427465 4.756783 0.000000 15 H 1.081585 3.713869 5.565338 1.800339 0.000000 16 H 4.016309 5.609977 5.938741 5.093017 3.734744 17 O 2.373882 4.081943 5.556099 2.839319 2.332374 18 S 3.307664 5.045242 6.049674 4.043346 3.061553 19 O 4.318500 6.359030 7.378661 5.077531 3.758551 16 17 18 19 16 H 0.000000 17 O 3.881506 0.000000 18 S 3.009379 1.425492 0.000000 19 O 3.184941 2.583653 1.419433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994142 0.6659453 0.5787997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2046689268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737132693968E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065668 -0.000152714 -0.000457902 2 6 -0.000081366 0.000013875 -0.000038513 3 6 -0.000553068 0.000146020 0.000648929 4 6 -0.000837337 0.000193855 0.000728527 5 6 -0.000734720 -0.000038792 0.000345520 6 6 -0.000227473 -0.000180691 -0.000280169 7 1 -0.000089542 0.000037934 0.000090055 8 1 0.000037887 -0.000017430 -0.000080064 9 1 0.000013188 0.000005250 -0.000019331 10 6 -0.001363878 0.000134429 0.002140888 11 6 -0.001823942 0.000477852 0.001973542 12 1 -0.000083906 -0.000007528 0.000037986 13 1 -0.000001706 -0.000029082 -0.000057843 14 1 -0.000248947 0.000001652 0.000321680 15 1 -0.000115897 0.000052158 0.000065412 16 1 -0.000138315 0.000016829 0.000256353 17 8 0.002278811 0.000191024 -0.002371020 18 16 0.003575171 0.000547421 -0.002994527 19 8 0.000329369 -0.001392063 -0.000309521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575171 RMS 0.000958349 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007526074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.15429 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763884 -1.148255 -0.450031 2 6 0 -1.620214 -1.557336 0.135964 3 6 0 -0.649586 -0.605879 0.696968 4 6 0 -0.965143 0.835311 0.568841 5 6 0 -2.212784 1.198755 -0.116722 6 6 0 -3.067180 0.268705 -0.588318 7 1 0 1.173495 -0.440643 1.831816 8 1 0 -3.493687 -1.856482 -0.841660 9 1 0 -1.380480 -2.615323 0.238725 10 6 0 0.495418 -1.056125 1.255339 11 6 0 -0.129624 1.803325 0.998241 12 1 0 -2.416821 2.265205 -0.221710 13 1 0 -3.996903 0.538115 -1.085338 14 1 0 -0.308185 2.856104 0.823049 15 1 0 0.783993 1.622560 1.547890 16 1 0 0.752456 -2.105098 1.308145 17 8 0 1.515804 1.183271 -0.645981 18 16 0 2.005824 -0.153614 -0.648584 19 8 0 3.222033 -0.696688 -0.160269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348598 0.000000 3 C 2.465773 1.470414 0.000000 4 C 2.864979 2.518186 1.480885 0.000000 5 C 2.433775 2.830376 2.522377 1.469250 0.000000 6 C 1.455640 2.439820 2.874304 2.465486 1.348106 7 H 4.605485 3.453655 2.153789 2.792299 4.236899 8 H 1.089758 2.134277 3.467030 3.953327 3.391271 9 H 2.130840 1.089664 2.186791 3.491182 3.919982 10 C 3.679650 2.445427 1.351123 2.486372 3.781719 11 C 4.212914 3.776166 2.483020 1.348899 2.438894 12 H 3.438647 3.921012 3.494311 2.185621 1.090857 13 H 2.183528 3.395754 3.961044 3.466439 2.134887 14 H 4.866835 4.655316 3.481060 2.140052 2.693970 15 H 4.925092 4.229124 2.783012 2.153550 3.454159 16 H 4.046156 2.702520 2.141708 3.484640 4.662439 17 O 4.877514 4.237568 3.113436 2.784236 3.765996 18 S 4.876356 3.966624 3.011022 3.359574 4.461886 19 O 6.009915 4.927051 3.966426 4.517860 5.756026 6 7 8 9 10 6 C 0.000000 7 H 4.933918 0.000000 8 H 2.182318 5.561894 0.000000 9 H 3.441885 3.713484 2.491730 0.000000 10 C 4.224495 1.082097 4.577219 2.642649 0.000000 11 C 3.674434 2.725501 5.300598 4.654670 2.938236 12 H 2.131521 4.942565 4.304914 5.010544 4.657686 13 H 1.088115 6.016708 2.459004 4.306156 5.310492 14 H 4.037158 3.752536 5.926816 5.606047 4.017237 15 H 4.607369 2.118757 6.009345 4.935434 2.710021 16 H 4.880690 1.794970 4.765837 2.439960 1.081296 17 O 4.673704 2.982239 5.862883 4.858033 3.109839 18 S 5.090909 2.632022 5.760352 4.279530 2.592446 19 O 6.377257 2.868879 6.849111 5.002348 3.093149 11 12 13 14 15 11 C 0.000000 12 H 2.633037 0.000000 13 H 4.571423 2.495066 0.000000 14 H 1.082090 2.426320 4.756223 0.000000 15 H 1.081428 3.713447 5.564789 1.799966 0.000000 16 H 4.018691 5.611089 5.939002 5.096450 3.735493 17 O 2.407358 4.100747 5.567693 2.878083 2.354059 18 S 3.331934 5.058922 6.058215 4.071700 3.077688 19 O 4.338872 6.369714 7.381973 5.104085 3.773692 16 17 18 19 16 H 0.000000 17 O 3.900600 0.000000 18 S 3.034470 1.423863 0.000000 19 O 3.199792 2.584836 1.418642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864110 0.6624890 0.5769873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8106892454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783758010914E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085406 -0.000149435 -0.000467086 2 6 -0.000076063 0.000023386 -0.000019593 3 6 -0.000555916 0.000155872 0.000644645 4 6 -0.000833155 0.000179538 0.000714355 5 6 -0.000738321 -0.000047084 0.000366861 6 6 -0.000225184 -0.000182409 -0.000264634 7 1 -0.000086919 0.000041973 0.000090937 8 1 0.000041945 -0.000016984 -0.000082189 9 1 0.000013834 0.000006438 -0.000015923 10 6 -0.001245731 0.000201945 0.001937825 11 6 -0.001667225 0.000408728 0.001773002 12 1 -0.000085720 -0.000008538 0.000043563 13 1 -0.000002525 -0.000028793 -0.000054096 14 1 -0.000219526 0.000000377 0.000278729 15 1 -0.000110201 0.000044844 0.000073636 16 1 -0.000123026 0.000023149 0.000230536 17 8 0.002150165 0.000204125 -0.002155776 18 16 0.003387509 0.000508839 -0.002786252 19 8 0.000290655 -0.001365972 -0.000308542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387509 RMS 0.000894657 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006721038 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.42360 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763116 -1.149449 -0.453463 2 6 0 -1.620886 -1.557188 0.135790 3 6 0 -0.653434 -0.604831 0.701778 4 6 0 -0.971042 0.836856 0.574127 5 6 0 -2.218325 1.198410 -0.114019 6 6 0 -3.068843 0.267437 -0.590217 7 1 0 1.167004 -0.435960 1.838817 8 1 0 -3.490157 -1.858237 -0.849095 9 1 0 -1.379275 -2.614871 0.237451 10 6 0 0.486408 -1.054469 1.269054 11 6 0 -0.141667 1.805890 1.010734 12 1 0 -2.424376 2.264600 -0.217662 13 1 0 -3.997442 0.535594 -1.090063 14 1 0 -0.326464 2.859031 0.845157 15 1 0 0.775865 1.625411 1.553663 16 1 0 0.742848 -2.103224 1.326747 17 8 0 1.527480 1.184201 -0.657342 18 16 0 2.014820 -0.152110 -0.656044 19 8 0 3.223702 -0.704241 -0.161910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348392 0.000000 3 C 2.466161 1.470812 0.000000 4 C 2.865812 2.519104 1.481766 0.000000 5 C 2.434021 2.830664 2.523111 1.469688 0.000000 6 C 1.455931 2.439861 2.874770 2.465908 1.347907 7 H 4.605372 3.453952 2.152991 2.791190 4.236176 8 H 1.089722 2.134198 3.467453 3.954115 3.391309 9 H 2.130690 1.089680 2.186939 3.492051 3.920286 10 C 3.679062 2.444934 1.350266 2.486804 3.782055 11 C 4.213062 3.776759 2.483734 1.348153 2.438568 12 H 3.438906 3.921299 3.495031 2.185764 1.090853 13 H 2.183619 3.395655 3.961521 3.466898 2.134769 14 H 4.867401 4.656363 3.482213 2.139656 2.693848 15 H 4.924712 4.228914 2.782550 2.152439 3.453790 16 H 4.046062 2.702548 2.141348 3.485388 4.663168 17 O 4.888425 4.249292 3.131171 2.807093 3.785031 18 S 4.885120 3.977386 3.027906 3.377387 4.476295 19 O 6.010425 4.928101 3.973415 4.529085 5.765244 6 7 8 9 10 6 C 0.000000 7 H 4.933292 0.000000 8 H 2.182433 5.562094 0.000000 9 H 3.442001 3.714238 2.491766 0.000000 10 C 4.224232 1.081847 4.576644 2.641937 0.000000 11 C 3.673995 2.724745 5.300677 4.655402 2.939874 12 H 2.131383 4.941674 4.304925 5.010848 4.658241 13 H 1.088141 6.016125 2.458827 4.306103 5.310240 14 H 4.036991 3.751636 5.927230 5.607255 4.019444 15 H 4.606744 2.117441 6.008992 4.935284 2.710451 16 H 4.880960 1.794963 4.765777 2.439621 1.081193 17 O 4.687339 2.997611 5.871105 4.866500 3.131529 18 S 5.101370 2.650225 5.766533 4.287587 2.618453 19 O 6.381514 2.881820 6.846885 4.999739 3.108552 11 12 13 14 15 11 C 0.000000 12 H 2.632515 0.000000 13 H 4.570995 2.495011 0.000000 14 H 1.081975 2.425730 4.755997 0.000000 15 H 1.081300 3.713179 5.564301 1.799702 0.000000 16 H 4.020374 5.611986 5.939249 5.098954 3.735680 17 O 2.440292 4.120406 5.579668 2.915419 2.376580 18 S 3.355943 5.073374 6.067009 4.099047 3.094737 19 O 4.359078 6.381059 7.385363 5.129793 3.789773 16 17 18 19 16 H 0.000000 17 O 3.919110 0.000000 18 S 3.058794 1.422403 0.000000 19 O 3.213704 2.586278 1.417890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737085 0.6589993 0.5751436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4194575053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826916127176E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101682 -0.000144669 -0.000465889 2 6 -0.000069880 0.000030334 -0.000003821 3 6 -0.000549198 0.000161347 0.000629923 4 6 -0.000817826 0.000166011 0.000691798 5 6 -0.000732241 -0.000053550 0.000379064 6 6 -0.000219881 -0.000181093 -0.000245750 7 1 -0.000083069 0.000044113 0.000089497 8 1 0.000044982 -0.000016068 -0.000082286 9 1 0.000014179 0.000007304 -0.000012784 10 6 -0.001126935 0.000248844 0.001736675 11 6 -0.001519624 0.000354559 0.001580891 12 1 -0.000086263 -0.000009513 0.000047536 13 1 -0.000003228 -0.000028227 -0.000049876 14 1 -0.000193177 0.000000687 0.000239059 15 1 -0.000104158 0.000039167 0.000077743 16 1 -0.000107787 0.000027275 0.000204246 17 8 0.002026310 0.000212050 -0.001943259 18 16 0.003175405 0.000461764 -0.002568611 19 8 0.000250711 -0.001320337 -0.000304154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175405 RMS 0.000829144 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006104134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.69291 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762190 -1.150681 -0.457151 2 6 0 -1.621531 -1.556982 0.135730 3 6 0 -0.657561 -0.603630 0.706833 4 6 0 -0.977325 0.838386 0.579647 5 6 0 -2.224224 1.198007 -0.110999 6 6 0 -3.070616 0.266047 -0.592128 7 1 0 1.160157 -0.430956 1.846201 8 1 0 -3.486166 -1.860110 -0.857137 9 1 0 -1.377945 -2.614327 0.236337 10 6 0 0.477616 -1.052360 1.282366 11 6 0 -0.153546 1.808347 1.022806 12 1 0 -2.432572 2.263906 -0.212965 13 1 0 -3.998097 0.532907 -1.094788 14 1 0 -0.343959 2.861687 0.865790 15 1 0 0.767220 1.628226 1.560144 16 1 0 0.733743 -2.100835 1.344582 17 8 0 1.539417 1.185287 -0.668429 18 16 0 2.023931 -0.150641 -0.663494 19 8 0 3.225292 -0.712136 -0.163649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348218 0.000000 3 C 2.466493 1.471149 0.000000 4 C 2.866545 2.519891 1.482509 0.000000 5 C 2.434249 2.830915 2.523723 1.470060 0.000000 6 C 1.456181 2.439889 2.875147 2.466271 1.347744 7 H 4.605240 3.454191 2.152225 2.790021 4.235350 8 H 1.089688 2.134135 3.467816 3.954808 3.391357 9 H 2.130567 1.089694 2.187058 3.492790 3.920551 10 C 3.678577 2.444552 1.349527 2.487084 3.782269 11 C 4.213211 3.777211 2.484250 1.347526 2.438388 12 H 3.439139 3.921551 3.495634 2.185883 1.090846 13 H 2.183693 3.395567 3.961910 3.467291 2.134671 14 H 4.867968 4.657233 3.483107 2.139341 2.693946 15 H 4.924280 4.228550 2.781963 2.151432 3.453483 16 H 4.046057 2.702668 2.141045 3.485957 4.663759 17 O 4.899512 4.261257 3.149331 2.830552 3.804719 18 S 4.893834 3.988227 3.045225 3.395749 4.491206 19 O 6.010691 4.929005 3.980711 4.540771 5.774829 6 7 8 9 10 6 C 0.000000 7 H 4.932616 0.000000 8 H 2.182534 5.562269 0.000000 9 H 3.442098 3.714934 2.491811 0.000000 10 C 4.223964 1.081627 4.576188 2.641405 0.000000 11 C 3.673690 2.723650 5.300766 4.655935 2.940983 12 H 2.131268 4.940662 4.304942 5.011114 4.658630 13 H 1.088165 6.015482 2.458675 4.306062 5.309985 14 H 4.037020 3.750343 5.927673 5.608214 4.020981 15 H 4.606168 2.115764 6.008579 4.934921 2.710457 16 H 4.881200 1.794978 4.765831 2.439489 1.081097 17 O 4.701407 3.013212 5.879332 4.875107 3.152791 18 S 5.112057 2.668942 5.772430 4.295603 2.643966 19 O 6.385836 2.895400 6.844154 4.996810 3.123529 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570725 2.494962 0.000000 14 H 1.081868 2.425564 4.756028 0.000000 15 H 1.081196 3.713041 5.563868 1.799520 0.000000 16 H 4.021507 5.612706 5.939480 5.100717 3.735436 17 O 2.472772 4.140962 5.592088 2.951483 2.399797 18 S 3.379741 5.088559 6.076024 4.125498 3.112597 19 O 4.379162 6.393019 7.388809 5.154756 3.806689 16 17 18 19 16 H 0.000000 17 O 3.936994 0.000000 18 S 3.082241 1.421085 0.000000 19 O 3.226618 2.587894 1.417177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613023 0.6554873 0.5732683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0311544766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866671344903E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113737 -0.000138837 -0.000455320 2 6 -0.000062870 0.000035417 0.000007988 3 6 -0.000534155 0.000163411 0.000606158 4 6 -0.000793666 0.000153711 0.000662688 5 6 -0.000718378 -0.000058653 0.000382893 6 6 -0.000212805 -0.000177527 -0.000224652 7 1 -0.000078466 0.000044688 0.000086507 8 1 0.000046946 -0.000014840 -0.000080528 9 1 0.000014350 0.000007930 -0.000010123 10 6 -0.001012958 0.000278139 0.001545918 11 6 -0.001385480 0.000313634 0.001403940 12 1 -0.000085677 -0.000010474 0.000049935 13 1 -0.000003831 -0.000027461 -0.000045438 14 1 -0.000170502 0.000001813 0.000204029 15 1 -0.000098121 0.000035042 0.000078713 16 1 -0.000093468 0.000029572 0.000179038 17 8 0.001910449 0.000216112 -0.001741614 18 16 0.002953165 0.000409949 -0.002353260 19 8 0.000211729 -0.001261625 -0.000296872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953165 RMS 0.000764809 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005661520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.96223 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761116 -1.151951 -0.461047 2 6 0 -1.622141 -1.556722 0.135766 3 6 0 -0.661921 -0.602287 0.712087 4 6 0 -0.983956 0.839911 0.585370 5 6 0 -2.230463 1.197548 -0.107689 6 6 0 -3.072499 0.264541 -0.594028 7 1 0 1.153022 -0.425693 1.853895 8 1 0 -3.481758 -1.862090 -0.865678 9 1 0 -1.376487 -2.613696 0.235363 10 6 0 0.469051 -1.049867 1.295248 11 6 0 -0.165319 1.810758 1.034473 12 1 0 -2.441378 2.263120 -0.207679 13 1 0 -3.998877 0.530056 -1.099474 14 1 0 -0.360818 2.864166 0.885034 15 1 0 0.758112 1.631085 1.567199 16 1 0 0.725161 -2.098002 1.361568 17 8 0 1.551667 1.186522 -0.679229 18 16 0 2.033118 -0.149227 -0.670916 19 8 0 3.226790 -0.720330 -0.165477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348069 0.000000 3 C 2.466778 1.471434 0.000000 4 C 2.867194 2.520571 1.483138 0.000000 5 C 2.434461 2.831136 2.524236 1.470380 0.000000 6 C 1.456397 2.439905 2.875451 2.466585 1.347609 7 H 4.605094 3.454378 2.151495 2.788832 4.234466 8 H 1.089655 2.134084 3.468131 3.955423 3.391411 9 H 2.130466 1.089706 2.187153 3.493421 3.920784 10 C 3.678175 2.444255 1.348888 2.487251 3.782391 11 C 4.213357 3.777555 2.484618 1.346997 2.438315 12 H 3.439351 3.921772 3.496140 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467630 2.134589 14 H 4.868528 4.657960 3.483801 2.139090 2.694196 15 H 4.923824 4.228088 2.781306 2.150522 3.453229 16 H 4.046117 2.702850 2.140791 3.486388 4.664234 17 O 4.910820 4.273484 3.167897 2.854599 3.825087 18 S 4.902467 3.999088 3.062874 3.414584 4.506568 19 O 6.010714 4.929750 3.988249 4.552857 5.784740 6 7 8 9 10 6 C 0.000000 7 H 4.931915 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442179 3.715565 2.491861 0.000000 10 C 4.223696 1.081433 4.575827 2.641008 0.000000 11 C 3.673485 2.722349 5.300863 4.656317 2.941700 12 H 2.131173 4.939587 4.304964 5.011349 4.658891 13 H 1.088186 6.014808 2.458543 4.306030 5.309729 14 H 4.037189 3.748809 5.928133 5.608978 4.022016 15 H 4.605641 2.113879 6.008133 4.934417 2.710169 16 H 4.881412 1.795013 4.765967 2.439508 1.081008 17 O 4.715954 3.029005 5.887629 4.883874 3.173650 18 S 5.122933 2.688061 5.778035 4.303528 2.668944 19 O 6.390202 2.909500 6.840944 4.993562 3.138063 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494918 0.000000 14 H 1.081768 2.425698 4.756240 0.000000 15 H 1.081113 3.713004 5.563484 1.799400 0.000000 16 H 4.022232 5.613278 5.939693 5.101916 3.734898 17 O 2.504893 4.162432 5.605006 2.986471 2.423594 18 S 3.403383 5.104422 6.085232 4.151198 3.131184 19 O 4.399170 6.405536 7.392299 5.179104 3.824356 16 17 18 19 16 H 0.000000 17 O 3.954246 0.000000 18 S 3.104750 1.419890 0.000000 19 O 3.238518 2.589607 1.416503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491869 0.6519631 0.5713614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6458613347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903193944697E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121333 -0.000132300 -0.000436844 2 6 -0.000055030 0.000039147 0.000015574 3 6 -0.000512430 0.000162945 0.000575149 4 6 -0.000762947 0.000142766 0.000628673 5 6 -0.000698371 -0.000062648 0.000379252 6 6 -0.000205019 -0.000172423 -0.000202160 7 1 -0.000073514 0.000044101 0.000082575 8 1 0.000047858 -0.000013447 -0.000077206 9 1 0.000014461 0.000008384 -0.000008060 10 6 -0.000907009 0.000293655 0.001370368 11 6 -0.001266168 0.000283143 0.001245539 12 1 -0.000084113 -0.000011405 0.000050864 13 1 -0.000004381 -0.000026564 -0.000040935 14 1 -0.000151448 0.000003186 0.000174063 15 1 -0.000092336 0.000032165 0.000077538 16 1 -0.000080533 0.000030496 0.000155851 17 8 0.001803437 0.000217200 -0.001555463 18 16 0.002731268 0.000356849 -0.002147521 19 8 0.000174943 -0.001195246 -0.000287257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731268 RMS 0.000703507 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005381833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 3.23155 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759912 -1.153255 -0.465095 2 6 0 -1.622702 -1.556411 0.135873 3 6 0 -0.666464 -0.600813 0.717485 4 6 0 -0.990894 0.841442 0.591259 5 6 0 -2.237017 1.197031 -0.104130 6 6 0 -3.074495 0.262926 -0.595890 7 1 0 1.145658 -0.420227 1.861840 8 1 0 -3.476991 -1.864165 -0.874590 9 1 0 -1.374886 -2.612983 0.234494 10 6 0 0.460717 -1.047047 1.307688 11 6 0 -0.177043 1.813173 1.045764 12 1 0 -2.450748 2.262239 -0.201887 13 1 0 -3.999795 0.527043 -1.104080 14 1 0 -0.377196 2.866541 0.903022 15 1 0 0.748582 1.634060 1.574723 16 1 0 0.717099 -2.094794 1.377670 17 8 0 1.564270 1.187899 -0.689734 18 16 0 2.042347 -0.147883 -0.678298 19 8 0 3.228184 -0.728783 -0.167386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467025 1.471676 0.000000 4 C 2.867773 2.521161 1.483674 0.000000 5 C 2.434658 2.831329 2.524664 1.470657 0.000000 6 C 1.456585 2.439911 2.875693 2.466859 1.347497 7 H 4.604936 3.454518 2.150802 2.787659 4.233563 8 H 1.089625 2.134042 3.468403 3.955970 3.391470 9 H 2.130383 1.089717 2.187228 3.493964 3.920987 10 C 3.677838 2.444021 1.348333 2.487335 3.782444 11 C 4.213502 3.777820 2.484880 1.346547 2.438314 12 H 3.439543 3.921967 3.496567 2.186073 1.090828 13 H 2.183807 3.395414 3.962480 3.467925 2.134518 14 H 4.869070 4.658574 3.484343 2.138890 2.694541 15 H 4.923364 4.227573 2.780624 2.149703 3.453019 16 H 4.046219 2.703070 2.140578 3.486713 4.664617 17 O 4.922399 4.285983 3.186837 2.879208 3.846141 18 S 4.911000 4.009914 3.080749 3.433816 4.522325 19 O 6.010500 4.930318 3.995956 4.565279 5.794928 6 7 8 9 10 6 C 0.000000 7 H 4.931210 0.000000 8 H 2.182704 5.562544 0.000000 9 H 3.442247 3.716123 2.491915 0.000000 10 C 4.223431 1.081264 4.575540 2.640708 0.000000 11 C 3.673352 2.720955 5.300965 4.656591 2.942142 12 H 2.131091 4.938495 4.304987 5.011556 4.659058 13 H 1.088207 6.014124 2.458428 4.306007 5.309478 14 H 4.037446 3.747168 5.928593 5.609590 4.022689 15 H 4.605159 2.111918 6.007676 4.933832 2.709706 16 H 4.881596 1.795065 4.766158 2.439625 1.080927 17 O 4.731017 3.044969 5.896065 4.892804 3.194137 18 S 5.133968 2.707494 5.783360 4.311309 2.693360 19 O 6.394597 2.924018 6.837295 4.989987 3.152144 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081675 2.426030 4.756567 0.000000 15 H 1.081047 3.713040 5.563142 1.799325 0.000000 16 H 4.022669 5.613733 5.939883 5.102708 3.734189 17 O 2.536748 4.184802 5.618472 3.020596 2.447891 18 S 3.426926 5.120894 6.094612 4.176304 3.150436 19 O 4.419146 6.418542 7.395822 5.202970 3.842707 16 17 18 19 16 H 0.000000 17 O 3.970885 0.000000 18 S 3.126299 1.418803 0.000000 19 O 3.249420 2.591357 1.415869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373570 0.6484353 0.5694235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2636180607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936709652802E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124662 -0.000125365 -0.000412232 2 6 -0.000046407 0.000041865 0.000019173 3 6 -0.000485843 0.000160649 0.000538930 4 6 -0.000727760 0.000133143 0.000591354 5 6 -0.000673613 -0.000065646 0.000369197 6 6 -0.000197305 -0.000166391 -0.000178957 7 1 -0.000068530 0.000042729 0.000078133 8 1 0.000047796 -0.000012021 -0.000072688 9 1 0.000014586 0.000008718 -0.000006626 10 6 -0.000810667 0.000299171 0.001212231 11 6 -0.001161310 0.000260094 0.001106693 12 1 -0.000081733 -0.000012263 0.000050494 13 1 -0.000004930 -0.000025596 -0.000036467 14 1 -0.000135610 0.000004455 0.000148976 15 1 -0.000086945 0.000030164 0.000075071 16 1 -0.000069159 0.000030486 0.000135139 17 8 0.001704858 0.000215985 -0.001386974 18 16 0.002516952 0.000305313 -0.001955583 19 8 0.000140961 -0.001125491 -0.000275866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516952 RMS 0.000646285 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005246365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 3.50087 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758601 -1.154591 -0.469234 2 6 0 -1.623197 -1.556049 0.136020 3 6 0 -0.671143 -0.599217 0.722967 4 6 0 -0.998099 0.842984 0.597270 5 6 0 -2.243855 1.196456 -0.100366 6 6 0 -3.076608 0.261208 -0.597688 7 1 0 1.138109 -0.414604 1.869991 8 1 0 -3.471929 -1.866327 -0.883737 9 1 0 -1.373123 -2.612189 0.233681 10 6 0 0.452615 -1.043951 1.319687 11 6 0 -0.188767 1.815631 1.056718 12 1 0 -2.460622 2.261260 -0.195689 13 1 0 -4.000866 0.523874 -1.108559 14 1 0 -0.393237 2.868869 0.919903 15 1 0 0.738655 1.637199 1.582645 16 1 0 0.709544 -2.091268 1.392890 17 8 0 1.577253 1.189412 -0.699944 18 16 0 2.051591 -0.146622 -0.685628 19 8 0 3.229464 -0.737460 -0.169363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467238 1.471883 0.000000 4 C 2.868293 2.521678 1.484131 0.000000 5 C 2.434840 2.831497 2.525023 1.470899 0.000000 6 C 1.456748 2.439908 2.875886 2.467100 1.347403 7 H 4.604770 3.454615 2.150149 2.786527 4.232670 8 H 1.089595 2.134007 3.468641 3.956461 3.391530 9 H 2.130313 1.089728 2.187289 3.494433 3.921165 10 C 3.677552 2.443831 1.347849 2.487365 3.782449 11 C 4.213644 3.778028 2.485069 1.346162 2.438361 12 H 3.439717 3.922137 3.496926 2.186152 1.090817 13 H 2.183850 3.395345 3.962685 3.468183 2.134458 14 H 4.869587 4.659095 3.484772 2.138728 2.694939 15 H 4.922915 4.227044 2.779952 2.148966 3.452846 16 H 4.046344 2.703306 2.140400 3.486961 4.664923 17 O 4.934289 4.298753 3.206112 2.904344 3.867868 18 S 4.919429 4.020654 3.098752 3.453370 4.538419 19 O 6.010062 4.930687 4.003761 4.577972 5.805343 6 7 8 9 10 6 C 0.000000 7 H 4.930517 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442302 3.716608 2.491971 0.000000 10 C 4.223172 1.081117 4.575306 2.640473 0.000000 11 C 3.673270 2.719552 5.301069 4.656788 2.942403 12 H 2.131020 4.937423 4.305011 5.011738 4.659156 13 H 1.088226 6.013449 2.458328 4.305988 5.309232 14 H 4.037753 3.745515 5.929042 5.610086 4.023115 15 H 4.604718 2.109983 6.007225 4.933214 2.709157 16 H 4.881751 1.795131 4.766377 2.439800 1.080854 17 O 4.746624 3.061092 5.904707 4.901892 3.214285 18 S 5.145142 2.727170 5.788429 4.318891 2.717207 19 O 6.399011 2.938872 6.833253 4.986067 3.165770 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081590 2.426482 4.756958 0.000000 15 H 1.080994 3.713125 5.562835 1.799283 0.000000 16 H 4.022914 5.614093 5.940049 5.103215 3.733406 17 O 2.568431 4.208035 5.632523 3.054064 2.472644 18 S 3.450423 5.137899 6.104153 4.200965 3.170313 19 O 4.439128 6.431959 7.399374 5.226478 3.861692 16 17 18 19 16 H 0.000000 17 O 3.986946 0.000000 18 S 3.146900 1.417812 0.000000 19 O 3.259361 2.593098 1.415275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258083 0.6449108 0.5674554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8844609885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967466919991E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124220 -0.000118283 -0.000383364 2 6 -0.000037207 0.000043773 0.000019425 3 6 -0.000456173 0.000157065 0.000499585 4 6 -0.000689906 0.000124688 0.000552207 5 6 -0.000645327 -0.000067699 0.000353953 6 6 -0.000190123 -0.000159916 -0.000155696 7 1 -0.000063720 0.000040901 0.000073531 8 1 0.000046891 -0.000010654 -0.000067370 9 1 0.000014761 0.000008973 -0.000005776 10 6 -0.000724409 0.000297879 0.001071883 11 6 -0.001069553 0.000241912 0.000986784 12 1 -0.000078697 -0.000012998 0.000049040 13 1 -0.000005507 -0.000024602 -0.000032116 14 1 -0.000122466 0.000005446 0.000128275 15 1 -0.000082014 0.000028697 0.000071963 16 1 -0.000059326 0.000029904 0.000117019 17 8 0.001613802 0.000212895 -0.001236638 18 16 0.002314871 0.000257482 -0.001779435 19 8 0.000109882 -0.001055463 -0.000263272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314871 RMS 0.000593629 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005232070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.77020 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757210 -1.155956 -0.473404 2 6 0 -1.623613 -1.555638 0.136180 3 6 0 -0.675912 -0.597508 0.728477 4 6 0 -1.005532 0.844543 0.603359 5 6 0 -2.250942 1.195823 -0.096447 6 6 0 -3.078844 0.259392 -0.599393 7 1 0 1.130407 -0.408857 1.878314 8 1 0 -3.466642 -1.868566 -0.892987 9 1 0 -1.371178 -2.611316 0.232871 10 6 0 0.444741 -1.040619 1.331252 11 6 0 -0.200532 1.818153 1.067385 12 1 0 -2.470932 2.260182 -0.189193 13 1 0 -4.002109 0.520551 -1.112864 14 1 0 -0.409066 2.871185 0.935839 15 1 0 0.728347 1.640532 1.590925 16 1 0 0.702471 -2.087472 1.407256 17 8 0 1.590632 1.191057 -0.709864 18 16 0 2.060829 -0.145451 -0.692901 19 8 0 3.230619 -0.746331 -0.171398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467424 1.472062 0.000000 4 C 2.868761 2.522131 1.484525 0.000000 5 C 2.435009 2.831642 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467313 1.347323 7 H 4.604596 3.454673 2.149536 2.785455 4.231808 8 H 1.089567 2.133979 3.468848 3.956902 3.391591 9 H 2.130254 1.089738 2.187337 3.494841 3.921319 10 C 3.677306 2.443671 1.347423 2.487359 3.782421 11 C 4.213782 3.778196 2.485209 1.345831 2.438438 12 H 3.439873 3.922282 3.497228 2.186223 1.090805 13 H 2.183886 3.395279 3.962850 3.468410 2.134405 14 H 4.870073 4.659543 3.485117 2.138596 2.695359 15 H 4.922490 4.226523 2.779313 2.148306 3.452702 16 H 4.046479 2.703543 2.140250 3.487152 4.665168 17 O 4.946525 4.311786 3.225681 2.929965 3.890243 18 S 4.927758 4.031267 3.116798 3.473175 4.554793 19 O 6.009417 4.930837 4.011597 4.590872 5.815934 6 7 8 9 10 6 C 0.000000 7 H 4.929846 0.000000 8 H 2.182841 5.562708 0.000000 9 H 3.442347 3.717020 2.492027 0.000000 10 C 4.222922 1.080989 4.575112 2.640282 0.000000 11 C 3.673222 2.718194 5.301173 4.656933 2.942547 12 H 2.130957 4.936395 4.305035 5.011894 4.659205 13 H 1.088244 6.012792 2.458242 4.305972 5.308996 14 H 4.038083 3.743917 5.929470 5.610494 4.023376 15 H 4.604317 2.108137 6.006789 4.932598 2.708585 16 H 4.881880 1.795208 4.766606 2.440002 1.080787 17 O 4.762794 3.077369 5.913616 4.911121 3.234131 18 S 5.156441 2.747038 5.793280 4.326224 2.740486 19 O 6.403435 2.953997 6.828866 4.981781 3.178943 11 12 13 14 15 11 C 0.000000 12 H 2.632317 0.000000 13 H 4.570475 2.494792 0.000000 14 H 1.081511 2.426997 4.757376 0.000000 15 H 1.080953 3.713243 5.562558 1.799265 0.000000 16 H 4.023038 5.614377 5.940190 5.103531 3.732615 17 O 2.600025 4.232072 5.647189 3.087063 2.497838 18 S 3.473918 5.155352 6.113849 4.225313 3.190785 19 O 4.459144 6.445706 7.402953 5.249734 3.881271 16 17 18 19 16 H 0.000000 17 O 4.002472 0.000000 18 S 3.166582 1.416908 0.000000 19 O 3.268385 2.594798 1.414720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145366 0.6413957 0.5654587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084443882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995716513893E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120703 -0.000111243 -0.000352063 2 6 -0.000027724 0.000045012 0.000017203 3 6 -0.000425021 0.000152565 0.000459042 4 6 -0.000650864 0.000117208 0.000512604 5 6 -0.000614575 -0.000068853 0.000334836 6 6 -0.000183615 -0.000153353 -0.000133033 7 1 -0.000059217 0.000038841 0.000068950 8 1 0.000045304 -0.000009408 -0.000061625 9 1 0.000014979 0.000009177 -0.000005399 10 6 -0.000647975 0.000292200 0.000948621 11 6 -0.000989168 0.000226662 0.000884198 12 1 -0.000075169 -0.000013564 0.000046745 13 1 -0.000006107 -0.000023611 -0.000027964 14 1 -0.000111486 0.000006101 0.000111322 15 1 -0.000077549 0.000027499 0.000068645 16 1 -0.000050920 0.000029006 0.000101392 17 8 0.001529245 0.000208284 -0.001103850 18 16 0.002127578 0.000214721 -0.001619636 19 8 0.000081580 -0.000987242 -0.000249987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127578 RMS 0.000545647 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.03953 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755764 -1.157349 -0.477551 2 6 0 -1.623934 -1.555179 0.136324 3 6 0 -0.680732 -0.595693 0.733966 4 6 0 -1.013154 0.846119 0.609486 5 6 0 -2.258240 1.195135 -0.092426 6 6 0 -3.081208 0.257484 -0.600982 7 1 0 1.122577 -0.403007 1.886784 8 1 0 -3.461196 -1.870877 -0.902218 9 1 0 -1.369031 -2.610365 0.232014 10 6 0 0.437088 -1.037082 1.342401 11 6 0 -0.212370 1.820751 1.077812 12 1 0 -2.481605 2.259007 -0.182510 13 1 0 -4.003540 0.517080 -1.116955 14 1 0 -0.424779 2.873513 0.950981 15 1 0 0.717666 1.644069 1.599546 16 1 0 0.695852 -2.083440 1.420814 17 8 0 1.604413 1.192827 -0.719504 18 16 0 2.070045 -0.144370 -0.700114 19 8 0 3.231638 -0.755372 -0.173477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869185 2.522532 1.484864 0.000000 5 C 2.435166 2.831766 2.525573 1.471303 0.000000 6 C 1.457018 2.439880 2.876157 2.467503 1.347254 7 H 4.604415 3.454698 2.148963 2.784448 4.230988 8 H 1.089540 2.133955 3.469030 3.957300 3.391650 9 H 2.130203 1.089747 2.187375 3.495198 3.921452 10 C 3.677090 2.443534 1.347048 2.487330 3.782369 11 C 4.213916 3.778335 2.485316 1.345545 2.438532 12 H 3.440015 3.922406 3.497482 2.186289 1.090794 13 H 2.183917 3.395215 3.962981 3.468612 2.134359 14 H 4.870528 4.659931 3.485398 2.138488 2.695780 15 H 4.922092 4.226027 2.778719 2.147715 3.452583 16 H 4.046614 2.703772 2.140126 3.487302 4.665363 17 O 4.959134 4.325067 3.245500 2.956024 3.913224 18 S 4.935999 4.041719 3.134813 3.493170 4.571391 19 O 6.008580 4.930746 4.019402 4.603919 5.826647 6 7 8 9 10 6 C 0.000000 7 H 4.929202 0.000000 8 H 2.182900 5.562746 0.000000 9 H 3.442381 3.717365 2.492083 0.000000 10 C 4.222682 1.080879 4.574947 2.640121 0.000000 11 C 3.673198 2.716914 5.301273 4.657040 2.942620 12 H 2.130901 4.935425 4.305057 5.012029 4.659219 13 H 1.088262 6.012161 2.458167 4.305957 5.308768 14 H 4.038417 3.742408 5.929874 5.610832 4.023528 15 H 4.603953 2.106414 6.006376 4.932003 2.708029 16 H 4.881984 1.795293 4.766834 2.440212 1.080728 17 O 4.779536 3.093799 5.922842 4.920470 3.253706 18 S 5.167855 2.767061 5.797956 4.333271 2.763214 19 O 6.407860 2.969339 6.824180 4.977105 3.191670 11 12 13 14 15 11 C 0.000000 12 H 2.632471 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427540 4.757800 0.000000 15 H 1.080921 3.713382 5.562307 1.799263 0.000000 16 H 4.023087 5.614600 5.940308 5.103719 3.731856 17 O 2.631603 4.256835 5.662485 3.119751 2.523477 18 S 3.497448 5.173167 6.123700 4.249457 3.211835 19 O 4.479211 6.459699 7.406557 5.272818 3.901409 16 17 18 19 16 H 0.000000 17 O 4.017509 0.000000 18 S 3.185394 1.416081 0.000000 19 O 3.276544 2.596438 1.414203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035372 0.6378948 0.5634356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1356474203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102169933205E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114926 -0.000104410 -0.000319940 2 6 -0.000018385 0.000045668 0.000013480 3 6 -0.000393660 0.000147427 0.000418942 4 6 -0.000611762 0.000110506 0.000473688 5 6 -0.000582303 -0.000069182 0.000313199 6 6 -0.000177679 -0.000146900 -0.000111656 7 1 -0.000055081 0.000036689 0.000064504 8 1 0.000043211 -0.000008314 -0.000055765 9 1 0.000015207 0.000009343 -0.000005357 10 6 -0.000580712 0.000283809 0.000841120 11 6 -0.000918371 0.000213043 0.000796808 12 1 -0.000071310 -0.000013934 0.000043867 13 1 -0.000006712 -0.000022642 -0.000024077 14 1 -0.000102214 0.000006436 0.000097462 15 1 -0.000073510 0.000026397 0.000065350 16 1 -0.000043778 0.000027958 0.000088035 17 8 0.001450220 0.000202454 -0.000987331 18 16 0.001956131 0.000177691 -0.001475879 19 8 0.000055780 -0.000922037 -0.000236452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956131 RMS 0.000502208 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005449375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.30886 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754288 -1.158768 -0.481627 2 6 0 -1.624153 -1.554674 0.136430 3 6 0 -0.685570 -0.593781 0.739392 4 6 0 -1.020932 0.847714 0.615615 5 6 0 -2.265713 1.194392 -0.088351 6 6 0 -3.083703 0.255488 -0.602437 7 1 0 1.114637 -0.397070 1.895380 8 1 0 -3.455652 -1.873251 -0.911327 9 1 0 -1.366667 -2.609337 0.231070 10 6 0 0.429645 -1.033367 1.353154 11 6 0 -0.224304 1.823426 1.088048 12 1 0 -2.492566 2.257738 -0.175743 13 1 0 -4.005169 0.513466 -1.120798 14 1 0 -0.440452 2.875862 0.965470 15 1 0 0.706619 1.647806 1.608505 16 1 0 0.689659 -2.079204 1.433620 17 8 0 1.618591 1.194716 -0.728880 18 16 0 2.079229 -0.143376 -0.707265 19 8 0 3.232510 -0.764563 -0.175589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869569 2.522887 1.485158 0.000000 5 C 2.435310 2.831871 2.525782 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.604229 3.454695 2.148429 2.783512 4.230214 8 H 1.089514 2.133934 3.469189 3.957659 3.391708 9 H 2.130160 1.089757 2.187407 3.495512 3.921565 10 C 3.676898 2.443413 1.346716 2.487288 3.782302 11 C 4.214045 3.778453 2.485401 1.345297 2.438637 12 H 3.440142 3.922510 3.497695 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468792 2.134318 14 H 4.870951 4.660269 3.485630 2.138397 2.696194 15 H 4.921725 4.225562 2.778176 2.147187 3.452487 16 H 4.046745 2.703989 2.140021 3.487420 4.665518 17 O 4.972130 4.338581 3.265532 2.982475 3.936762 18 S 4.944169 4.051989 3.152744 3.513298 4.588159 19 O 6.007562 4.930396 4.027122 4.617056 5.837429 6 7 8 9 10 6 C 0.000000 7 H 4.928588 0.000000 8 H 2.182954 5.562756 0.000000 9 H 3.442407 3.717649 2.492138 0.000000 10 C 4.222452 1.080784 4.574802 2.639980 0.000000 11 C 3.673192 2.715722 5.301371 4.657122 2.942651 12 H 2.130850 4.934518 4.305078 5.012142 4.659208 13 H 1.088278 6.011557 2.458102 4.305942 5.308550 14 H 4.038747 3.741005 5.930251 5.611116 4.023610 15 H 4.603624 2.104826 6.005988 4.931440 2.707509 16 H 4.882067 1.795384 4.767053 2.440418 1.080675 17 O 4.796843 3.110384 5.932423 4.929917 3.273042 18 S 5.179377 2.787213 5.802500 4.340003 2.785414 19 O 6.412273 2.984853 6.819238 4.972020 3.203960 11 12 13 14 15 11 C 0.000000 12 H 2.632643 0.000000 13 H 4.570551 2.494711 0.000000 14 H 1.081373 2.428089 4.758218 0.000000 15 H 1.080896 3.713535 5.562083 1.799274 0.000000 16 H 4.023092 5.614773 5.940404 5.103822 3.731149 17 O 2.663224 4.282241 5.678412 3.152258 2.549578 18 S 3.521040 5.191259 6.133705 4.273480 3.233447 19 O 4.499336 6.473855 7.410180 5.295787 3.922070 16 17 18 19 16 H 0.000000 17 O 4.032105 0.000000 18 S 3.203392 1.415325 0.000000 19 O 3.283889 2.598007 1.413722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928040 0.6344121 0.5613886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7661729448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104563951797E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107664 -0.000097865 -0.000288307 2 6 -0.000009572 0.000045827 0.000009148 3 6 -0.000363124 0.000141825 0.000380598 4 6 -0.000573446 0.000104401 0.000436410 5 6 -0.000549318 -0.000068799 0.000290250 6 6 -0.000172058 -0.000140671 -0.000092105 7 1 -0.000051324 0.000034527 0.000060255 8 1 0.000040790 -0.000007373 -0.000050044 9 1 0.000015394 0.000009479 -0.000005499 10 6 -0.000521740 0.000273765 0.000747762 11 6 -0.000855498 0.000200262 0.000722299 12 1 -0.000067259 -0.000014103 0.000040635 13 1 -0.000007264 -0.000021700 -0.000020543 14 1 -0.000094261 0.000006496 0.000086088 15 1 -0.000069851 0.000025300 0.000062183 16 1 -0.000037736 0.000026853 0.000076681 17 8 0.001375947 0.000195676 -0.000885426 18 16 0.001800445 0.000146512 -0.001347355 19 8 0.000032210 -0.000860411 -0.000223032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800445 RMS 0.000463024 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.57819 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752803 -1.160210 -0.485595 2 6 0 -1.624264 -1.554125 0.136487 3 6 0 -0.690401 -0.591782 0.744728 4 6 0 -1.028835 0.849324 0.621720 5 6 0 -2.273323 1.193599 -0.084265 6 6 0 -3.086327 0.253409 -0.603749 7 1 0 1.106601 -0.391060 1.904085 8 1 0 -3.450063 -1.875685 -0.920235 9 1 0 -1.364080 -2.608235 0.230013 10 6 0 0.422403 -1.029495 1.363537 11 6 0 -0.236346 1.826171 1.098137 12 1 0 -2.503744 2.256381 -0.168983 13 1 0 -4.006998 0.509717 -1.124378 14 1 0 -0.456133 2.878233 0.979425 15 1 0 0.695216 1.651724 1.617802 16 1 0 0.683860 -2.074789 1.445734 17 8 0 1.633152 1.196716 -0.738004 18 16 0 2.088373 -0.142463 -0.714357 19 8 0 3.233221 -0.773885 -0.177723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472467 0.000000 4 C 2.869920 2.523203 1.485414 0.000000 5 C 2.435443 2.831960 2.525956 1.471628 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 4.604038 3.454670 2.147933 2.782643 4.229488 8 H 1.089489 2.133918 3.469328 3.957984 3.391764 9 H 2.130123 1.089766 2.187432 3.495789 3.921662 10 C 3.676726 2.443304 1.346421 2.487237 3.782224 11 C 4.214170 3.778556 2.485470 1.345080 2.438749 12 H 3.440257 3.922595 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468954 2.134282 14 H 4.871345 4.660566 3.485824 2.138320 2.696592 15 H 4.921391 4.225133 2.777682 2.146714 3.452410 16 H 4.046868 2.704192 2.139933 3.487516 4.665639 17 O 4.985520 4.352311 3.285744 3.009270 3.960799 18 S 4.952285 4.062068 3.170552 3.533515 4.605048 19 O 6.006374 4.929773 4.034711 4.630231 5.848227 6 7 8 9 10 6 C 0.000000 7 H 4.928003 0.000000 8 H 2.183004 5.562740 0.000000 9 H 3.442426 3.717883 2.492192 0.000000 10 C 4.222232 1.080703 4.574674 2.639852 0.000000 11 C 3.673198 2.714622 5.301465 4.657186 2.942654 12 H 2.130803 4.933675 4.305097 5.012237 4.659177 13 H 1.088294 6.010980 2.458047 4.305928 5.308342 14 H 4.039067 3.739708 5.930603 5.611357 4.023644 15 H 4.603330 2.103369 6.005629 4.930914 2.707031 16 H 4.882131 1.795478 4.767260 2.440616 1.080628 17 O 4.814699 3.127126 5.942383 4.939444 3.292173 18 S 5.190998 2.807474 5.806954 4.346413 2.807120 19 O 6.416660 3.000499 6.814072 4.966515 3.215823 11 12 13 14 15 11 C 0.000000 12 H 2.632825 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081312 2.428631 4.758623 0.000000 15 H 1.080876 3.713699 5.561884 1.799294 0.000000 16 H 4.023070 5.614906 5.940480 5.103868 3.730501 17 O 2.694931 4.308199 5.694957 3.184679 2.576156 18 S 3.544710 5.209551 6.143859 4.297443 3.255604 19 O 4.519514 6.488094 7.413809 5.318674 3.943217 16 17 18 19 16 H 0.000000 17 O 4.046309 0.000000 18 S 3.220642 1.414632 0.000000 19 O 3.290473 2.599501 1.413276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823287 0.6309511 0.5593208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4001369389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106774091122E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099649 -0.000091664 -0.000258150 2 6 -0.000001658 0.000045554 0.000004970 3 6 -0.000334114 0.000135874 0.000344913 4 6 -0.000536487 0.000098722 0.000401434 5 6 -0.000516301 -0.000067835 0.000267006 6 6 -0.000166432 -0.000134678 -0.000074822 7 1 -0.000047926 0.000032396 0.000056236 8 1 0.000038197 -0.000006573 -0.000044633 9 1 0.000015488 0.000009590 -0.000005693 10 6 -0.000470155 0.000262712 0.000666910 11 6 -0.000799080 0.000187901 0.000658423 12 1 -0.000063140 -0.000014086 0.000037255 13 1 -0.000007717 -0.000020781 -0.000017409 14 1 -0.000087323 0.000006338 0.000076676 15 1 -0.000066499 0.000024157 0.000059151 16 1 -0.000032637 0.000025734 0.000067057 17 8 0.001305763 0.000188206 -0.000796314 18 16 0.001659777 0.000120920 -0.001232992 19 8 0.000010595 -0.000802488 -0.000210017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659777 RMS 0.000427733 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849242 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 4.84753 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751326 -1.161674 -0.489430 2 6 0 -1.624267 -1.553536 0.136489 3 6 0 -0.695207 -0.589705 0.749955 4 6 0 -1.036838 0.850947 0.627780 5 6 0 -2.281034 1.192756 -0.080204 6 6 0 -3.089071 0.251254 -0.604917 7 1 0 1.098482 -0.384988 1.912886 8 1 0 -3.444470 -1.878170 -0.928884 9 1 0 -1.361277 -2.607063 0.228833 10 6 0 0.415348 -1.025488 1.373576 11 6 0 -0.248502 1.828976 1.108113 12 1 0 -2.515074 2.254940 -0.162304 13 1 0 -4.009021 0.505842 -1.127693 14 1 0 -0.471854 2.880623 0.992941 15 1 0 0.683470 1.655802 1.627438 16 1 0 0.678424 -2.070218 1.457220 17 8 0 1.648077 1.198821 -0.746893 18 16 0 2.097474 -0.141618 -0.721397 19 8 0 3.233761 -0.783318 -0.179871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870240 2.523485 1.485637 0.000000 5 C 2.435566 2.832034 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876366 2.467962 1.347098 7 H 4.603845 3.454628 2.147472 2.781838 4.228808 8 H 1.089465 2.133904 3.469451 3.958280 3.391818 9 H 2.130091 1.089775 2.187452 3.496034 3.921745 10 C 3.676569 2.443204 1.346158 2.487180 3.782137 11 C 4.214292 3.778646 2.485526 1.344891 2.438864 12 H 3.440361 3.922665 3.498020 2.186461 1.090757 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871712 4.660829 3.485987 2.138254 2.696973 15 H 4.921090 4.224740 2.777234 2.146291 3.452353 16 H 4.046984 2.704380 2.139860 3.487592 4.665733 17 O 4.999297 4.366242 3.306110 3.036365 3.985276 18 S 4.960362 4.071958 3.188217 3.553784 4.622015 19 O 6.005018 4.928869 4.042134 4.643397 5.858990 6 7 8 9 10 6 C 0.000000 7 H 4.927448 0.000000 8 H 2.183050 5.562703 0.000000 9 H 3.442439 3.718073 2.492245 0.000000 10 C 4.222021 1.080634 4.574558 2.639736 0.000000 11 C 3.673215 2.713606 5.301556 4.657235 2.942640 12 H 2.130760 4.932892 4.305116 5.012316 4.659132 13 H 1.088309 6.010432 2.457999 4.305913 5.308141 14 H 4.039375 3.738511 5.930933 5.611562 4.023644 15 H 4.603068 2.102032 6.005300 4.930426 2.706595 16 H 4.882178 1.795573 4.767454 2.440802 1.080586 17 O 4.833075 3.144031 5.952733 4.949040 3.311127 18 S 5.202708 2.827837 5.811352 4.352506 2.828372 19 O 6.420997 3.016242 6.808707 4.960590 3.227274 11 12 13 14 15 11 C 0.000000 12 H 2.633013 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429160 4.759014 0.000000 15 H 1.080860 3.713870 5.561711 1.799318 0.000000 16 H 4.023031 5.615005 5.940538 5.103873 3.729910 17 O 2.726748 4.334624 5.712091 3.217078 2.603219 18 S 3.568466 5.227971 6.154150 4.321382 3.278286 19 O 4.539729 6.502340 7.417425 5.341492 3.964803 16 17 18 19 16 H 0.000000 17 O 4.060167 0.000000 18 S 3.237217 1.413996 0.000000 19 O 3.296350 2.600920 1.412861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721001 0.6275147 0.5572357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0376600639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108818560051E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091475 -0.000085838 -0.000230123 2 6 0.000005067 0.000044901 0.000001490 3 6 -0.000307105 0.000129656 0.000312469 4 6 -0.000501235 0.000093335 0.000369129 5 6 -0.000483800 -0.000066438 0.000244252 6 6 -0.000160502 -0.000128864 -0.000060055 7 1 -0.000044856 0.000030311 0.000052456 8 1 0.000035566 -0.000005890 -0.000039643 9 1 0.000015454 0.000009665 -0.000005840 10 6 -0.000425063 0.000251021 0.000597016 11 6 -0.000747845 0.000175763 0.000603141 12 1 -0.000059049 -0.000013911 0.000033883 13 1 -0.000008023 -0.000019882 -0.000014706 14 1 -0.000081166 0.000006019 0.000068787 15 1 -0.000063387 0.000022956 0.000056219 16 1 -0.000028346 0.000024618 0.000058912 17 8 0.001239122 0.000180282 -0.000718165 18 16 0.001532974 0.000100426 -0.001131592 19 8 -0.000009282 -0.000748131 -0.000197630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532974 RMS 0.000395930 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096670 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.11686 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749868 -1.163159 -0.493114 2 6 0 -1.624169 -1.552910 0.136442 3 6 0 -0.699977 -0.587563 0.755069 4 6 0 -1.044916 0.852578 0.633785 5 6 0 -2.288815 1.191868 -0.076197 6 6 0 -3.091924 0.249028 -0.605948 7 1 0 1.090289 -0.378868 1.921773 8 1 0 -3.438903 -1.880702 -0.937239 9 1 0 -1.358270 -2.605824 0.227539 10 6 0 0.408463 -1.021367 1.383304 11 6 0 -0.260767 1.831827 1.118002 12 1 0 -2.526499 2.253423 -0.155763 13 1 0 -4.011220 0.501851 -1.130758 14 1 0 -0.487627 2.883021 1.006092 15 1 0 0.671400 1.660013 1.637402 16 1 0 0.673315 -2.065514 1.468140 17 8 0 1.663344 1.201026 -0.755559 18 16 0 2.106533 -0.140831 -0.728395 19 8 0 3.234115 -0.792848 -0.182026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870532 2.523738 1.485832 0.000000 5 C 2.435681 2.832097 2.526220 1.471895 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.603651 3.454572 2.147045 2.781093 4.228172 8 H 1.089442 2.133893 3.469559 3.958549 3.391870 9 H 2.130063 1.089785 2.187469 3.496251 3.921816 10 C 3.676426 2.443113 1.345922 2.487119 3.782045 11 C 4.214411 3.778726 2.485572 1.344725 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469233 2.134221 14 H 4.872055 4.661062 3.486123 2.138196 2.697337 15 H 4.920821 4.224381 2.776829 2.145913 3.452312 16 H 4.047091 2.704555 2.139799 3.487654 4.665804 17 O 5.013450 4.380362 3.326609 3.063718 4.010135 18 S 4.968414 4.081672 3.205734 3.574077 4.639023 19 O 6.003495 4.927681 4.049366 4.656509 5.869672 6 7 8 9 10 6 C 0.000000 7 H 4.926920 0.000000 8 H 2.183093 5.562647 0.000000 9 H 3.442447 3.718226 2.492297 0.000000 10 C 4.221818 1.080574 4.574452 2.639630 0.000000 11 C 3.673242 2.712669 5.301644 4.657272 2.942613 12 H 2.130721 4.932167 4.305133 5.012381 4.659075 13 H 1.088324 6.009909 2.457957 4.305899 5.307947 14 H 4.039673 3.737407 5.931241 5.611737 4.023620 15 H 4.602837 2.100802 6.005001 4.929974 2.706197 16 H 4.882210 1.795669 4.767635 2.440976 1.080549 17 O 4.851934 3.161102 5.963470 4.958703 3.329939 18 S 5.214493 2.848298 5.815722 4.358309 2.849220 19 O 6.425262 3.032052 6.803157 4.954253 3.238331 11 12 13 14 15 11 C 0.000000 12 H 2.633204 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081203 2.429670 4.759391 0.000000 15 H 1.080848 3.714046 5.561563 1.799347 0.000000 16 H 4.022980 5.615077 5.940581 5.103849 3.729370 17 O 2.758685 4.361431 5.729773 3.249493 2.630758 18 S 3.592307 5.246460 6.164563 4.345319 3.301460 19 O 4.559955 6.516527 7.420998 5.364234 3.986772 16 17 18 19 16 H 0.000000 17 O 4.073730 0.000000 18 S 3.253195 1.413412 0.000000 19 O 3.301578 2.602267 1.412475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621041 0.6241053 0.5551368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6788518702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110713391131E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083573 -0.000080377 -0.000204590 2 6 0.000010461 0.000043917 -0.000000963 3 6 -0.000282348 0.000123213 0.000283521 4 6 -0.000467874 0.000088118 0.000339641 5 6 -0.000452191 -0.000064745 0.000222502 6 6 -0.000154070 -0.000123179 -0.000047859 7 1 -0.000042079 0.000028278 0.000048927 8 1 0.000033002 -0.000005298 -0.000035129 9 1 0.000015267 0.000009698 -0.000005872 10 6 -0.000385675 0.000238908 0.000536694 11 6 -0.000700741 0.000163793 0.000554675 12 1 -0.000055058 -0.000013614 0.000030634 13 1 -0.000008155 -0.000018993 -0.000012437 14 1 -0.000075605 0.000005592 0.000062073 15 1 -0.000060449 0.000021701 0.000053342 16 1 -0.000024742 0.000023510 0.000052020 17 8 0.001175576 0.000172107 -0.000649214 18 16 0.001418731 0.000084431 -0.001041922 19 8 -0.000027623 -0.000697059 -0.000186042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418731 RMS 0.000367212 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006378032 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.38620 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748435 -1.164662 -0.496642 2 6 0 -1.623981 -1.552252 0.136356 3 6 0 -0.704707 -0.585365 0.760076 4 6 0 -1.053053 0.854210 0.639728 5 6 0 -2.296638 1.190936 -0.072263 6 6 0 -3.094868 0.246738 -0.606858 7 1 0 1.082029 -0.372715 1.930742 8 1 0 -3.433382 -1.883273 -0.945287 9 1 0 -1.355083 -2.604526 0.226152 10 6 0 0.401732 -1.017153 1.392757 11 6 0 -0.273131 1.834710 1.127821 12 1 0 -2.537969 2.251834 -0.149399 13 1 0 -4.013570 0.497756 -1.133602 14 1 0 -0.503451 2.885418 1.018930 15 1 0 0.659035 1.664327 1.647676 16 1 0 0.668499 -2.060698 1.478561 17 8 0 1.678927 1.203324 -0.764011 18 16 0 2.115549 -0.140087 -0.735364 19 8 0 3.234271 -0.802456 -0.184182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468147 1.472739 0.000000 4 C 2.870802 2.523965 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347025 7 H 4.603458 3.454507 2.146649 2.780402 4.227579 8 H 1.089420 2.133884 3.469653 3.958794 3.391920 9 H 2.130040 1.089794 2.187482 3.496444 3.921876 10 C 3.676294 2.443028 1.345709 2.487056 3.781949 11 C 4.214527 3.778797 2.485610 1.344579 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.872378 4.661271 3.486237 2.138145 2.697682 15 H 4.920582 4.224054 2.776462 2.145575 3.452287 16 H 4.047190 2.704717 2.139748 3.487703 4.665856 17 O 5.027959 4.394663 3.347232 3.091291 4.035317 18 S 4.976452 4.091233 3.223113 3.594376 4.656041 19 O 6.001799 4.926210 4.056390 4.669531 5.880229 6 7 8 9 10 6 C 0.000000 7 H 4.926419 0.000000 8 H 2.183133 5.562577 0.000000 9 H 3.442451 3.718350 2.492349 0.000000 10 C 4.221622 1.080524 4.574354 2.639531 0.000000 11 C 3.673277 2.711801 5.301731 4.657300 2.942575 12 H 2.130685 4.931494 4.305150 5.012434 4.659009 13 H 1.088339 6.009413 2.457922 4.305884 5.307761 14 H 4.039959 3.736386 5.931531 5.611886 4.023576 15 H 4.602637 2.099664 6.004731 4.929555 2.705831 16 H 4.882230 1.795763 4.767803 2.441139 1.080516 17 O 4.871230 3.178345 5.974583 4.968437 3.348640 18 S 5.226337 2.868867 5.820086 4.363858 2.869722 19 O 6.429422 3.047906 6.797429 4.947525 3.249016 11 12 13 14 15 11 C 0.000000 12 H 2.633396 0.000000 13 H 4.570816 2.494563 0.000000 14 H 1.081154 2.430162 4.759754 0.000000 15 H 1.080839 3.714226 5.561441 1.799377 0.000000 16 H 4.022920 5.615125 5.940610 5.103802 3.728874 17 O 2.790735 4.388546 5.747951 3.281934 2.658747 18 S 3.616223 5.264967 6.175073 4.369255 3.325090 19 O 4.580160 6.530594 7.424496 5.386879 4.009061 16 17 18 19 16 H 0.000000 17 O 4.087045 0.000000 18 S 3.268664 1.412874 0.000000 19 O 3.306218 2.603546 1.412117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523242 0.6207248 0.5530278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3238018941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112472543116E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076232 -0.000075281 -0.000181677 2 6 0.000014460 0.000042634 -0.000002263 3 6 -0.000259896 0.000116568 0.000258092 4 6 -0.000436458 0.000082994 0.000312908 5 6 -0.000421760 -0.000062877 0.000202086 6 6 -0.000147010 -0.000117554 -0.000038137 7 1 -0.000039567 0.000026295 0.000045655 8 1 0.000030573 -0.000004772 -0.000031099 9 1 0.000014919 0.000009678 -0.000005754 10 6 -0.000351311 0.000226505 0.000484727 11 6 -0.000656905 0.000152000 0.000511528 12 1 -0.000051212 -0.000013229 0.000027574 13 1 -0.000008101 -0.000018107 -0.000010584 14 1 -0.000070498 0.000005101 0.000056256 15 1 -0.000057622 0.000020403 0.000050470 16 1 -0.000021733 0.000022409 0.000046205 17 8 0.001114746 0.000163846 -0.000587857 18 16 0.001315725 0.000072350 -0.000962752 19 8 -0.000044583 -0.000648963 -0.000175378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315725 RMS 0.000341194 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703512 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.65553 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747029 -1.166182 -0.500014 2 6 0 -1.623715 -1.551569 0.136250 3 6 0 -0.709399 -0.583127 0.764990 4 6 0 -1.061231 0.855836 0.645610 5 6 0 -2.304476 1.189963 -0.068416 6 6 0 -3.097884 0.244390 -0.607665 7 1 0 1.073704 -0.366545 1.939794 8 1 0 -3.427916 -1.885877 -0.953028 9 1 0 -1.351747 -2.603177 0.224706 10 6 0 0.395133 -1.012866 1.401973 11 6 0 -0.285578 1.837608 1.137577 12 1 0 -2.549443 2.250181 -0.143238 13 1 0 -4.016038 0.493569 -1.136261 14 1 0 -0.519311 2.887802 1.031490 15 1 0 0.646406 1.668716 1.658228 16 1 0 0.663934 -2.055795 1.488553 17 8 0 1.694799 1.205714 -0.772252 18 16 0 2.124527 -0.139370 -0.742320 19 8 0 3.234217 -0.812127 -0.186338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457532 2.439683 2.876426 2.468303 1.346994 7 H 4.603269 3.454435 2.146283 2.779762 4.227023 8 H 1.089399 2.133876 3.469737 3.959019 3.391968 9 H 2.130020 1.089802 2.187492 3.496616 3.921928 10 C 3.676172 2.442950 1.345516 2.486991 3.781850 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872681 4.661457 3.486331 2.138099 2.698011 15 H 4.920372 4.223755 2.776127 2.145273 3.452276 16 H 4.047281 2.704867 2.139706 3.487742 4.665893 17 O 5.042801 4.409140 3.367971 3.119046 4.060767 18 S 4.984488 4.100672 3.240377 3.614670 4.673044 19 O 5.999921 4.924463 4.063197 4.682426 5.890618 6 7 8 9 10 6 C 0.000000 7 H 4.925945 0.000000 8 H 2.183171 5.562497 0.000000 9 H 3.442451 3.718449 2.492399 0.000000 10 C 4.221434 1.080482 4.574263 2.639439 0.000000 11 C 3.673320 2.710994 5.301816 4.657319 2.942528 12 H 2.130651 4.930870 4.305165 5.012478 4.658936 13 H 1.088352 6.008942 2.457891 4.305869 5.307580 14 H 4.040234 3.735437 5.931805 5.612014 4.023515 15 H 4.602465 2.098607 6.004489 4.929165 2.705492 16 H 4.882239 1.795855 4.767958 2.441292 1.080487 17 O 4.890914 3.195770 5.986052 4.978254 3.367266 18 S 5.238223 2.889563 5.824458 4.369206 2.889946 19 O 6.433447 3.063788 6.791521 4.940433 3.259359 11 12 13 14 15 11 C 0.000000 12 H 2.633589 0.000000 13 H 4.570898 2.494530 0.000000 14 H 1.081108 2.430634 4.760104 0.000000 15 H 1.080831 3.714409 5.561342 1.799408 0.000000 16 H 4.022853 5.615155 5.940626 5.103737 3.728416 17 O 2.822876 4.415899 5.766568 3.314391 2.687141 18 S 3.640200 5.283451 6.185656 4.393182 3.349126 19 O 4.600305 6.544487 7.427879 5.409395 4.031597 16 17 18 19 16 H 0.000000 17 O 4.100166 0.000000 18 S 3.283719 1.412378 0.000000 19 O 3.310336 2.604762 1.411782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427416 0.6173749 0.5509122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9725707653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114108081531E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069600 -0.000070531 -0.000161338 2 6 0.000017120 0.000041082 -0.000002426 3 6 -0.000239718 0.000109751 0.000236024 4 6 -0.000406938 0.000077888 0.000288729 5 6 -0.000392648 -0.000060932 0.000183145 6 6 -0.000139331 -0.000111942 -0.000030668 7 1 -0.000037289 0.000024369 0.000042644 8 1 0.000028322 -0.000004292 -0.000027536 9 1 0.000014423 0.000009595 -0.000005484 10 6 -0.000321395 0.000213895 0.000440072 11 6 -0.000615647 0.000140443 0.000472494 12 1 -0.000047541 -0.000012791 0.000024746 13 1 -0.000007872 -0.000017220 -0.000009101 14 1 -0.000065744 0.000004578 0.000051123 15 1 -0.000054858 0.000019084 0.000047569 16 1 -0.000019236 0.000021304 0.000041307 17 8 0.001056323 0.000155682 -0.000532681 18 16 0.001222736 0.000063562 -0.000892876 19 8 -0.000060308 -0.000603526 -0.000165743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222736 RMS 0.000317527 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083446 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.92487 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745650 -1.167717 -0.503235 2 6 0 -1.623387 -1.550867 0.136143 3 6 0 -0.714059 -0.580860 0.769830 4 6 0 -1.069438 0.857448 0.651434 5 6 0 -2.312308 1.188950 -0.064667 6 6 0 -3.100948 0.241991 -0.608392 7 1 0 1.065313 -0.360377 1.948937 8 1 0 -3.422508 -1.888508 -0.960474 9 1 0 -1.348295 -2.601784 0.223238 10 6 0 0.388641 -1.008528 1.410998 11 6 0 -0.298086 1.840506 1.147269 12 1 0 -2.560888 2.248467 -0.137294 13 1 0 -4.018590 0.489303 -1.138778 14 1 0 -0.535186 2.890161 1.043785 15 1 0 0.633555 1.673153 1.669015 16 1 0 0.659578 -2.050827 1.498188 17 8 0 1.710934 1.208191 -0.780280 18 16 0 2.133474 -0.138663 -0.749283 19 8 0 3.233939 -0.821847 -0.188496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871278 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457590 2.439642 2.876424 2.468397 1.346968 7 H 4.603084 3.454359 2.145943 2.779167 4.226504 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921973 10 C 3.676059 2.442877 1.345342 2.486925 3.781749 11 C 4.214753 3.778917 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.872966 4.661623 3.486407 2.138057 2.698323 15 H 4.920187 4.223481 2.775819 2.145002 3.452277 16 H 4.047364 2.705006 2.139670 3.487772 4.665917 17 O 5.057948 4.423792 3.388826 3.146950 4.086435 18 S 4.992528 4.110025 3.257559 3.634953 4.690014 19 O 5.997847 4.922447 4.069786 4.695164 5.900805 6 7 8 9 10 6 C 0.000000 7 H 4.925495 0.000000 8 H 2.183206 5.562409 0.000000 9 H 3.442449 3.718527 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710242 5.301900 4.657329 2.942472 12 H 2.130621 4.930289 4.305180 5.012514 4.658856 13 H 1.088366 6.008495 2.457864 4.305855 5.307405 14 H 4.040499 3.734554 5.932063 5.612121 4.023441 15 H 4.602317 2.097621 6.004273 4.928802 2.705175 16 H 4.882238 1.795945 4.768102 2.441435 1.080461 17 O 4.910937 3.213387 5.997854 4.988170 3.385854 18 S 5.250135 2.910416 5.828850 4.374412 2.909970 19 O 6.437302 3.079694 6.785426 4.933008 3.269396 11 12 13 14 15 11 C 0.000000 12 H 2.633781 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431087 4.760442 0.000000 15 H 1.080825 3.714593 5.561264 1.799438 0.000000 16 H 4.022778 5.615169 5.940632 5.103657 3.727987 17 O 2.855071 4.443429 5.785566 3.346834 2.715876 18 S 3.664219 5.301881 6.196284 4.417083 3.373514 19 O 4.620345 6.558160 7.431106 5.431742 4.054302 16 17 18 19 16 H 0.000000 17 O 4.113146 0.000000 18 S 3.298465 1.411919 0.000000 19 O 3.314005 2.605917 1.411470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333362 0.6140565 0.5487933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6251862278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115630415141E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063720 -0.000066099 -0.000143428 2 6 0.000018560 0.000039284 -0.000001563 3 6 -0.000221673 0.000102779 0.000217028 4 6 -0.000379223 0.000072762 0.000266828 5 6 -0.000364937 -0.000058974 0.000165698 6 6 -0.000131112 -0.000106342 -0.000025134 7 1 -0.000035231 0.000022498 0.000039906 8 1 0.000026265 -0.000003841 -0.000024401 9 1 0.000013797 0.000009443 -0.000005070 10 6 -0.000295444 0.000201146 0.000401829 11 6 -0.000576438 0.000129192 0.000436605 12 1 -0.000044053 -0.000012324 0.000022158 13 1 -0.000007489 -0.000016330 -0.000007940 14 1 -0.000061259 0.000004052 0.000046510 15 1 -0.000052121 0.000017763 0.000044629 16 1 -0.000017188 0.000020190 0.000037206 17 8 0.001000089 0.000147722 -0.000482501 18 16 0.001138635 0.000057587 -0.000831165 19 8 -0.000074897 -0.000560506 -0.000157194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138635 RMS 0.000295906 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537541 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 6.19421 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744295 -1.169266 -0.506315 2 6 0 -1.623017 -1.550153 0.136057 3 6 0 -0.718697 -0.578579 0.774622 4 6 0 -1.077661 0.859037 0.657202 5 6 0 -2.320116 1.187898 -0.061019 6 6 0 -3.104039 0.239546 -0.609062 7 1 0 1.056846 -0.354230 1.958189 8 1 0 -3.417157 -1.891160 -0.967647 9 1 0 -1.344764 -2.600359 0.221791 10 6 0 0.382226 -1.004162 1.419883 11 6 0 -0.310630 1.843390 1.156886 12 1 0 -2.572273 2.246696 -0.131574 13 1 0 -4.021191 0.484972 -1.141197 14 1 0 -0.551045 2.892484 1.055817 15 1 0 0.620527 1.677611 1.679985 16 1 0 0.655381 -2.045819 1.507544 17 8 0 1.727307 1.210757 -0.788088 18 16 0 2.142396 -0.137949 -0.756276 19 8 0 3.233425 -0.831600 -0.190658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.602905 3.454281 2.145627 2.778615 4.226017 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778966 2.485674 1.344236 2.439465 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394754 3.963328 3.469659 2.134138 14 H 4.873234 4.661771 3.486468 2.138019 2.698620 15 H 4.920025 4.223229 2.775536 2.144759 3.452288 16 H 4.047440 2.705136 2.139641 3.487794 4.665929 17 O 5.073374 4.438619 3.409798 3.174967 4.112272 18 S 5.000584 4.119334 3.274699 3.655224 4.706937 19 O 5.995564 4.920171 4.076157 4.707715 5.910752 6 7 8 9 10 6 C 0.000000 7 H 4.925070 0.000000 8 H 2.183239 5.562317 0.000000 9 H 3.442445 3.718589 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709540 5.301981 4.657331 2.942409 12 H 2.130592 4.929749 4.305194 5.012543 4.658773 13 H 1.088379 6.008070 2.457840 4.305840 5.307234 14 H 4.040753 3.733730 5.932306 5.612211 4.023356 15 H 4.602192 2.096700 6.004080 4.928461 2.704875 16 H 4.882229 1.796032 4.768234 2.441568 1.080438 17 O 4.931248 3.231214 6.009961 4.998207 3.404445 18 S 5.262058 2.931471 5.833271 4.379539 2.929879 19 O 6.440953 3.095631 6.779131 4.925285 3.279170 11 12 13 14 15 11 C 0.000000 12 H 2.633972 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431522 4.760766 0.000000 15 H 1.080819 3.714778 5.561205 1.799468 0.000000 16 H 4.022697 5.615171 5.940628 5.103564 3.727585 17 O 2.887271 4.471081 5.804884 3.379213 2.744868 18 S 3.688256 5.320233 6.206931 4.440927 3.398192 19 O 4.640235 6.571570 7.434133 5.453872 4.077093 16 17 18 19 16 H 0.000000 17 O 4.126044 0.000000 18 S 3.313015 1.411495 0.000000 19 O 3.317308 2.607017 1.411177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240869 0.6107703 0.5466741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2816420599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117048563905E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058556 -0.000061979 -0.000127703 2 6 0.000018952 0.000037270 0.000000135 3 6 -0.000205592 0.000095662 0.000200799 4 6 -0.000353192 0.000067590 0.000246861 5 6 -0.000338659 -0.000057062 0.000149714 6 6 -0.000122490 -0.000100751 -0.000021206 7 1 -0.000033375 0.000020683 0.000037431 8 1 0.000024407 -0.000003408 -0.000021655 9 1 0.000013065 0.000009223 -0.000004545 10 6 -0.000273056 0.000188318 0.000369236 11 6 -0.000538885 0.000118329 0.000403124 12 1 -0.000040755 -0.000011843 0.000019809 13 1 -0.000006980 -0.000015442 -0.000007043 14 1 -0.000056994 0.000003548 0.000042298 15 1 -0.000049379 0.000016453 0.000041648 16 1 -0.000015537 0.000019066 0.000033794 17 8 0.000945884 0.000140107 -0.000436358 18 16 0.001062510 0.000053922 -0.000776550 19 8 -0.000088478 -0.000519686 -0.000149787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062510 RMS 0.000276080 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069707 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 6.46355 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742959 -1.170828 -0.509264 2 6 0 -1.622619 -1.549436 0.136016 3 6 0 -0.723325 -0.576299 0.779391 4 6 0 -1.085888 0.860595 0.662918 5 6 0 -2.327881 1.186806 -0.057475 6 6 0 -3.107136 0.237060 -0.609699 7 1 0 1.048287 -0.348125 1.967578 8 1 0 -3.411856 -1.893826 -0.974571 9 1 0 -1.341189 -2.598912 0.220404 10 6 0 0.375857 -0.999792 1.428681 11 6 0 -0.323181 1.846245 1.166408 12 1 0 -2.583575 2.244872 -0.126077 13 1 0 -4.023805 0.480587 -1.143560 14 1 0 -0.566851 2.894761 1.067570 15 1 0 0.607372 1.682067 1.691075 16 1 0 0.651291 -2.040797 1.516705 17 8 0 1.743893 1.213413 -0.795661 18 16 0 2.151304 -0.137208 -0.763322 19 8 0 3.232662 -0.841376 -0.192833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524669 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602732 3.454202 2.145335 2.778101 4.225561 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345037 2.486791 3.781543 11 C 4.214965 3.779007 2.485682 1.344147 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963322 3.469745 2.134123 14 H 4.873486 4.661902 3.486515 2.137984 2.698901 15 H 4.919880 4.222994 2.775272 2.144540 3.452307 16 H 4.047509 2.705255 2.139616 3.487810 4.665933 17 O 5.089054 4.453623 3.430892 3.203060 4.138233 18 S 5.008665 4.128643 3.291846 3.675484 4.723804 19 O 5.993056 4.917647 4.082318 4.720052 5.920430 6 7 8 9 10 6 C 0.000000 7 H 4.924667 0.000000 8 H 2.183269 5.562222 0.000000 9 H 3.442438 3.718637 2.492544 0.000000 10 C 4.220905 1.080390 4.574023 2.639198 0.000000 11 C 3.673478 2.708885 5.302060 4.657326 2.942340 12 H 2.130566 4.929244 4.305208 5.012566 4.658686 13 H 1.088391 6.007667 2.457819 4.305827 5.307068 14 H 4.040997 3.732961 5.932535 5.612285 4.023263 15 H 4.602084 2.095838 6.003905 4.928138 2.704592 16 H 4.882213 1.796115 4.768357 2.441693 1.080418 17 O 4.951801 3.249271 6.022350 5.008387 3.423083 18 S 5.273980 2.952786 5.837729 4.384656 2.949769 19 O 6.444366 3.111618 6.772621 4.917297 3.288729 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431939 4.761078 0.000000 15 H 1.080814 3.714961 5.561161 1.799496 0.000000 16 H 4.022611 5.615162 5.940615 5.103462 3.727203 17 O 2.919416 4.498803 5.824466 3.411466 2.774018 18 S 3.712279 5.338489 6.217573 4.464680 3.423091 19 O 4.659921 6.584679 7.436920 5.475732 4.099881 16 17 18 19 16 H 0.000000 17 O 4.138924 0.000000 18 S 3.327493 1.411101 0.000000 19 O 3.320332 2.608063 1.410903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149726 0.6075164 0.5445572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9419041748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118370436054E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054030 -0.000058155 -0.000113912 2 6 0.000018481 0.000035067 0.000002449 3 6 -0.000191275 0.000088420 0.000186986 4 6 -0.000328721 0.000062378 0.000228528 5 6 -0.000313797 -0.000055222 0.000135088 6 6 -0.000113645 -0.000095210 -0.000018520 7 1 -0.000031725 0.000018923 0.000035234 8 1 0.000022734 -0.000002989 -0.000019248 9 1 0.000012257 0.000008937 -0.000003938 10 6 -0.000253887 0.000175478 0.000341602 11 6 -0.000502727 0.000107931 0.000371515 12 1 -0.000037648 -0.000011361 0.000017686 13 1 -0.000006382 -0.000014558 -0.000006355 14 1 -0.000052905 0.000003081 0.000038398 15 1 -0.000046622 0.000015171 0.000038644 16 1 -0.000014233 0.000017927 0.000030983 17 8 0.000893661 0.000132935 -0.000393523 18 16 0.000993528 0.000052161 -0.000728076 19 8 -0.000101124 -0.000480915 -0.000143539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993528 RMS 0.000257845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693248 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 6.73289 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741641 -1.172403 -0.512093 2 6 0 -1.622214 -1.548725 0.136039 3 6 0 -0.727955 -0.574034 0.784166 4 6 0 -1.094108 0.862112 0.668584 5 6 0 -2.335590 1.185674 -0.054039 6 6 0 -3.110220 0.234540 -0.610320 7 1 0 1.039616 -0.342086 1.977140 8 1 0 -3.406601 -1.896502 -0.981272 9 1 0 -1.337605 -2.597457 0.219115 10 6 0 0.369495 -0.995441 1.437452 11 6 0 -0.335704 1.849058 1.175810 12 1 0 -2.594773 2.242996 -0.120802 13 1 0 -4.026403 0.476160 -1.145903 14 1 0 -0.582560 2.896982 1.079019 15 1 0 0.594144 1.686497 1.702218 16 1 0 0.647249 -2.035786 1.525757 17 8 0 1.760669 1.216163 -0.802980 18 16 0 2.160208 -0.136421 -0.770443 19 8 0 3.231636 -0.851164 -0.195029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602565 3.454123 2.145063 2.777623 4.225133 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781440 11 C 4.215065 3.779042 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873722 4.662017 3.486551 2.137951 2.699168 15 H 4.919750 4.222774 2.775026 2.144343 3.452332 16 H 4.047572 2.705367 2.139594 3.487820 4.665929 17 O 5.104964 4.468809 3.452114 3.231193 4.164274 18 S 5.016784 4.137998 3.309049 3.695733 4.740608 19 O 5.990306 4.914881 4.088275 4.732147 5.929806 6 7 8 9 10 6 C 0.000000 7 H 4.924285 0.000000 8 H 2.183297 5.562126 0.000000 9 H 3.442431 3.718673 2.492590 0.000000 10 C 4.220739 1.080369 4.573951 2.639127 0.000000 11 C 3.673536 2.708273 5.302134 4.657313 2.942267 12 H 2.130542 4.928772 4.305220 5.012584 4.658595 13 H 1.088402 6.007284 2.457801 4.305813 5.306905 14 H 4.041229 3.732243 5.932748 5.612343 4.023163 15 H 4.601991 2.095036 6.003745 4.927831 2.704322 16 H 4.882190 1.796195 4.768469 2.441810 1.080400 17 O 4.972551 3.267586 6.034994 5.018733 3.441815 18 S 5.285892 2.974431 5.842233 4.389831 2.969743 19 O 6.447508 3.127688 6.765878 4.909076 3.298131 11 12 13 14 15 11 C 0.000000 12 H 2.634346 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432339 4.761377 0.000000 15 H 1.080809 3.715142 5.561129 1.799522 0.000000 16 H 4.022521 5.615144 5.940594 5.103353 3.726842 17 O 2.951431 4.526547 5.844262 3.443515 2.803214 18 S 3.736255 5.356632 6.228192 4.488298 3.448136 19 O 4.679350 6.597453 7.439427 5.497262 4.122577 16 17 18 19 16 H 0.000000 17 O 4.151854 0.000000 18 S 3.342031 1.410735 0.000000 19 O 3.323175 2.609059 1.410645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059727 0.6042952 0.5424448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6059155778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119603095594E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050054 -0.000054623 -0.000101818 2 6 0.000017327 0.000032701 0.000005194 3 6 -0.000178524 0.000081093 0.000175243 4 6 -0.000305712 0.000057123 0.000211565 5 6 -0.000290343 -0.000053474 0.000121739 6 6 -0.000104758 -0.000089755 -0.000016780 7 1 -0.000030263 0.000017221 0.000033296 8 1 0.000021231 -0.000002582 -0.000017133 9 1 0.000011401 0.000008596 -0.000003278 10 6 -0.000237648 0.000162693 0.000318345 11 6 -0.000467791 0.000098064 0.000341403 12 1 -0.000034723 -0.000010886 0.000015773 13 1 -0.000005728 -0.000013685 -0.000005826 14 1 -0.000048977 0.000002666 0.000034755 15 1 -0.000043842 0.000013936 0.000035636 16 1 -0.000013241 0.000016771 0.000028697 17 8 0.000843432 0.000126264 -0.000353483 18 16 0.000931034 0.000051971 -0.000684875 19 8 -0.000112929 -0.000444094 -0.000138453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931034 RMS 0.000241045 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415878 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 7.00223 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740335 -1.173992 -0.514813 2 6 0 -1.621816 -1.548029 0.136144 3 6 0 -0.732604 -0.571802 0.788974 4 6 0 -1.102309 0.863579 0.674197 5 6 0 -2.343227 1.184502 -0.050709 6 6 0 -3.113272 0.231988 -0.610945 7 1 0 1.030802 -0.336137 1.986919 8 1 0 -3.401383 -1.899183 -0.987775 9 1 0 -1.334045 -2.596006 0.217955 10 6 0 0.363099 -0.991134 1.446259 11 6 0 -0.348163 1.851817 1.185057 12 1 0 -2.605846 2.241071 -0.115746 13 1 0 -4.028956 0.471702 -1.148256 14 1 0 -0.598121 2.899139 1.090125 15 1 0 0.580900 1.690883 1.713337 16 1 0 0.643192 -2.030816 1.534794 17 8 0 1.777615 1.219013 -0.810019 18 16 0 2.169120 -0.135567 -0.777665 19 8 0 3.230334 -0.860954 -0.197260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.602406 3.454045 2.144810 2.777178 4.224729 8 H 1.089302 2.133861 3.470038 3.959893 3.392182 9 H 2.129959 1.089844 2.187509 3.497226 3.922100 10 C 3.675670 2.442626 1.344779 2.486657 3.781337 11 C 4.215159 3.779069 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.873942 4.662117 3.486576 2.137921 2.699422 15 H 4.919631 4.222564 2.774794 2.144164 3.452362 16 H 4.047628 2.705470 2.139576 3.487825 4.665917 17 O 5.121083 4.484180 3.473470 3.259323 4.190355 18 S 5.024955 4.147445 3.326359 3.715972 4.757344 19 O 5.987297 4.911883 4.094038 4.743970 5.938851 6 7 8 9 10 6 C 0.000000 7 H 4.923922 0.000000 8 H 2.183324 5.562030 0.000000 9 H 3.442423 3.718701 2.492636 0.000000 10 C 4.220578 1.080351 4.573883 2.639061 0.000000 11 C 3.673594 2.707705 5.302203 4.657293 2.942191 12 H 2.130520 4.928327 4.305231 5.012599 4.658503 13 H 1.088414 6.006919 2.457784 4.305800 5.306746 14 H 4.041450 3.731574 5.932946 5.612387 4.023059 15 H 4.601909 2.094295 6.003596 4.927535 2.704068 16 H 4.882161 1.796272 4.768571 2.441919 1.080383 17 O 4.993458 3.286195 6.047873 5.029266 3.460692 18 S 5.297788 2.996485 5.846794 4.395132 2.989908 19 O 6.450349 3.143885 6.758884 4.900650 3.307437 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432723 4.761663 0.000000 15 H 1.080804 3.715320 5.561105 1.799546 0.000000 16 H 4.022429 5.615118 5.940566 5.103239 3.726500 17 O 2.983236 4.554267 5.864226 3.475269 2.832333 18 S 3.760144 5.374649 6.238771 4.511730 3.473249 19 O 4.698464 6.609857 7.441617 5.518399 4.145088 16 17 18 19 16 H 0.000000 17 O 4.164906 0.000000 18 S 3.356768 1.410394 0.000000 19 O 3.325943 2.610005 1.410401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970678 0.6011066 0.5403390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2736092238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120753000868E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046535 -0.000051376 -0.000091184 2 6 0.000015656 0.000030210 0.000008182 3 6 -0.000167151 0.000073708 0.000165282 4 6 -0.000284073 0.000051850 0.000195743 5 6 -0.000268273 -0.000051828 0.000109554 6 6 -0.000096014 -0.000084448 -0.000015692 7 1 -0.000028998 0.000015578 0.000031613 8 1 0.000019880 -0.000002189 -0.000015273 9 1 0.000010522 0.000008206 -0.000002601 10 6 -0.000224074 0.000150045 0.000298920 11 6 -0.000434001 0.000088788 0.000312571 12 1 -0.000031981 -0.000010421 0.000014051 13 1 -0.000005048 -0.000012831 -0.000005410 14 1 -0.000045192 0.000002313 0.000031319 15 1 -0.000041051 0.000012757 0.000032659 16 1 -0.000012520 0.000015600 0.000026867 17 8 0.000795286 0.000120144 -0.000315907 18 16 0.000874473 0.000053035 -0.000646183 19 8 -0.000123976 -0.000409141 -0.000134512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874473 RMS 0.000225566 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010250618 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 7.27157 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739041 -1.175595 -0.517433 2 6 0 -1.621443 -1.547359 0.136350 3 6 0 -0.737286 -0.569617 0.793843 4 6 0 -1.110475 0.864986 0.679753 5 6 0 -2.350778 1.183287 -0.047488 6 6 0 -3.116278 0.229409 -0.611585 7 1 0 1.021810 -0.330307 1.996968 8 1 0 -3.396199 -1.901866 -0.994104 9 1 0 -1.330539 -2.594572 0.216954 10 6 0 0.356628 -0.986899 1.455168 11 6 0 -0.360515 1.854510 1.194109 12 1 0 -2.616776 2.239096 -0.110905 13 1 0 -4.031444 0.467224 -1.150641 14 1 0 -0.613479 2.901225 1.100840 15 1 0 0.567703 1.695206 1.724354 16 1 0 0.639053 -2.025916 1.543908 17 8 0 1.794707 1.221971 -0.816749 18 16 0 2.178053 -0.134625 -0.785010 19 8 0 3.228742 -0.870736 -0.199540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876330 2.468756 1.346877 7 H 4.602252 3.453969 2.144574 2.776764 4.224348 8 H 1.089284 2.133860 3.470081 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442572 1.344664 2.486592 3.781233 11 C 4.215246 3.779088 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.874145 4.662202 3.486592 2.137893 2.699662 15 H 4.919519 4.222363 2.774576 2.144001 3.452393 16 H 4.047677 2.705564 2.139559 3.487826 4.665899 17 O 5.137391 4.499741 3.494965 3.287406 4.216433 18 S 5.033193 4.157030 3.343829 3.736197 4.774007 19 O 5.984014 4.908660 4.099617 4.755491 5.947535 6 7 8 9 10 6 C 0.000000 7 H 4.923576 0.000000 8 H 2.183348 5.561934 0.000000 9 H 3.442414 3.718721 2.492681 0.000000 10 C 4.220420 1.080337 4.573817 2.638999 0.000000 11 C 3.673651 2.707181 5.302264 4.657264 2.942117 12 H 2.130499 4.927907 4.305242 5.012609 4.658407 13 H 1.088424 6.006569 2.457768 4.305787 5.306589 14 H 4.041658 3.730954 5.933127 5.612416 4.022955 15 H 4.601836 2.093617 6.003454 4.927248 2.703831 16 H 4.882125 1.796345 4.768663 2.442021 1.080368 17 O 5.014484 3.305138 6.060967 5.040010 3.479768 18 S 5.309665 3.019038 5.851423 4.400623 3.010375 19 O 6.452858 3.160263 6.751622 4.892046 3.316714 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080881 2.433093 4.761934 0.000000 15 H 1.080800 3.715495 5.561088 1.799568 0.000000 16 H 4.022338 5.615083 5.940529 5.103123 3.726177 17 O 3.014737 4.581915 5.884315 3.506623 2.861240 18 S 3.783899 5.392528 6.249301 4.534916 3.498344 19 O 4.717201 6.621858 7.443455 5.539074 4.167320 16 17 18 19 16 H 0.000000 17 O 4.178158 0.000000 18 S 3.371849 1.410075 0.000000 19 O 3.328745 2.610905 1.410171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882399 0.5979507 0.5382415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9449191411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121826203812E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043388 -0.000048415 -0.000081809 2 6 0.000013620 0.000027622 0.000011266 3 6 -0.000156984 0.000066308 0.000156851 4 6 -0.000263754 0.000046588 0.000180910 5 6 -0.000247572 -0.000050280 0.000098457 6 6 -0.000087557 -0.000079339 -0.000015055 7 1 -0.000027920 0.000013995 0.000030163 8 1 0.000018666 -0.000001812 -0.000013631 9 1 0.000009640 0.000007778 -0.000001929 10 6 -0.000212923 0.000137624 0.000282836 11 6 -0.000401341 0.000080142 0.000284895 12 1 -0.000029415 -0.000009967 0.000012504 13 1 -0.000004370 -0.000012004 -0.000005072 14 1 -0.000041551 0.000002028 0.000028070 15 1 -0.000038260 0.000011644 0.000029742 16 1 -0.000012043 0.000014418 0.000025433 17 8 0.000749361 0.000114586 -0.000280620 18 16 0.000823358 0.000055093 -0.000611323 19 8 -0.000134342 -0.000376009 -0.000131689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823358 RMS 0.000211324 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011206540 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 7.54091 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737756 -1.177214 -0.519961 2 6 0 -1.621110 -1.546725 0.136670 3 6 0 -0.742015 -0.567498 0.798796 4 6 0 -1.118591 0.866324 0.685246 5 6 0 -2.358229 1.182027 -0.044377 6 6 0 -3.119226 0.226805 -0.612250 7 1 0 1.012601 -0.324624 2.007344 8 1 0 -3.391045 -1.904545 -1.000280 9 1 0 -1.327114 -2.593170 0.216134 10 6 0 0.350034 -0.982763 1.464243 11 6 0 -0.372716 1.857126 1.202920 12 1 0 -2.627543 2.237074 -0.106275 13 1 0 -4.033848 0.462735 -1.153075 14 1 0 -0.628572 2.903233 1.111107 15 1 0 0.554617 1.699448 1.735188 16 1 0 0.634761 -2.021119 1.553196 17 8 0 1.811927 1.225046 -0.823140 18 16 0 2.187017 -0.133571 -0.792496 19 8 0 3.226845 -0.880502 -0.201886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526644 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.602104 3.453894 2.144354 2.776379 4.223985 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486527 3.781129 11 C 4.215324 3.779098 2.485659 1.343877 2.440035 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963249 3.470018 2.134078 14 H 4.874330 4.662273 3.486600 2.137867 2.699890 15 H 4.919411 4.222166 2.774370 2.143852 3.452426 16 H 4.047719 2.705652 2.139543 3.487823 4.665874 17 O 5.153872 4.515496 3.516605 3.315395 4.242467 18 S 5.041514 4.166796 3.361507 3.756402 4.790590 19 O 5.980441 4.905216 4.105019 4.766678 5.955828 6 7 8 9 10 6 C 0.000000 7 H 4.923245 0.000000 8 H 2.183370 5.561838 0.000000 9 H 3.442404 3.718736 2.492725 0.000000 10 C 4.220265 1.080325 4.573753 2.638941 0.000000 11 C 3.673705 2.706702 5.302317 4.657226 2.942045 12 H 2.130480 4.927507 4.305251 5.012616 4.658309 13 H 1.088433 6.006232 2.457754 4.305775 5.306433 14 H 4.041854 3.730382 5.933291 5.612431 4.022853 15 H 4.601767 2.093008 6.003315 4.926967 2.703612 16 H 4.882083 1.796415 4.768746 2.442116 1.080354 17 O 5.035596 3.324461 6.074260 5.050984 3.499096 18 S 5.321520 3.042180 5.856133 4.406367 3.031254 19 O 6.455009 3.176881 6.744075 4.883289 3.326031 11 12 13 14 15 11 C 0.000000 12 H 2.634881 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433449 4.762190 0.000000 15 H 1.080795 3.715666 5.561073 1.799587 0.000000 16 H 4.022249 5.615040 5.940483 5.103009 3.725877 17 O 3.045835 4.609446 5.904495 3.537465 2.889797 18 S 3.807466 5.410254 6.259773 4.557787 3.523333 19 O 4.735496 6.633421 7.444911 5.559212 4.189176 16 17 18 19 16 H 0.000000 17 O 4.191692 0.000000 18 S 3.387419 1.409778 0.000000 19 O 3.331699 2.611758 1.409953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794731 0.5948280 0.5361541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6197951675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122828498578E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040552 -0.000045743 -0.000073511 2 6 0.000011334 0.000024972 0.000014310 3 6 -0.000147859 0.000058945 0.000149741 4 6 -0.000244694 0.000041372 0.000166946 5 6 -0.000228222 -0.000048831 0.000088359 6 6 -0.000079518 -0.000074474 -0.000014684 7 1 -0.000027023 0.000012475 0.000028919 8 1 0.000017571 -0.000001453 -0.000012180 9 1 0.000008775 0.000007324 -0.000001284 10 6 -0.000203972 0.000125519 0.000269627 11 6 -0.000369864 0.000072153 0.000258354 12 1 -0.000027023 -0.000009524 0.000011120 13 1 -0.000003720 -0.000011210 -0.000004780 14 1 -0.000038055 0.000001813 0.000024993 15 1 -0.000035494 0.000010605 0.000026920 16 1 -0.000011775 0.000013232 0.000024342 17 8 0.000705822 0.000109579 -0.000247562 18 16 0.000777252 0.000057911 -0.000579699 19 8 -0.000144086 -0.000344665 -0.000129930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777252 RMS 0.000198257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012296130 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.81024 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736482 -1.178851 -0.522402 2 6 0 -1.620831 -1.546139 0.137116 3 6 0 -0.746806 -0.565462 0.803856 4 6 0 -1.126640 0.867582 0.690664 5 6 0 -2.365566 1.180722 -0.041377 6 6 0 -3.122104 0.224179 -0.612948 7 1 0 1.003133 -0.319119 2.018106 8 1 0 -3.385918 -1.907218 -1.006321 9 1 0 -1.323795 -2.591814 0.215512 10 6 0 0.343272 -0.978755 1.473548 11 6 0 -0.384716 1.859656 1.211442 12 1 0 -2.638127 2.235004 -0.101854 13 1 0 -4.036154 0.458243 -1.155565 14 1 0 -0.643333 2.905158 1.120863 15 1 0 0.541707 1.703593 1.745756 16 1 0 0.630245 -2.016458 1.562752 17 8 0 1.829254 1.228250 -0.829161 18 16 0 2.196022 -0.132385 -0.800139 19 8 0 3.224629 -0.890242 -0.204315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.601961 3.453822 2.144148 2.776021 4.223639 8 H 1.089249 2.133860 3.470153 3.960254 3.392286 9 H 2.129945 1.089868 2.187503 3.497436 3.922155 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874497 4.662328 3.486603 2.137843 2.700105 15 H 4.919304 4.221972 2.774175 2.143715 3.452460 16 H 4.047753 2.705731 2.139528 3.487817 4.665841 17 O 5.170510 4.531447 3.538393 3.343240 4.268416 18 S 5.049933 4.176783 3.379437 3.776574 4.807085 19 O 5.976564 4.901557 4.110254 4.777496 5.963700 6 7 8 9 10 6 C 0.000000 7 H 4.922926 0.000000 8 H 2.183390 5.561743 0.000000 9 H 3.442394 3.718747 2.492769 0.000000 10 C 4.220112 1.080315 4.573691 2.638887 0.000000 11 C 3.673755 2.706269 5.302360 4.657180 2.941979 12 H 2.130462 4.927124 4.305259 5.012620 4.658205 13 H 1.088442 6.005905 2.457741 4.305762 5.306277 14 H 4.042036 3.729861 5.933435 5.612432 4.022756 15 H 4.601702 2.092475 6.003176 4.926689 2.703417 16 H 4.882033 1.796483 4.768819 2.442205 1.080341 17 O 5.056762 3.344212 6.087738 5.062208 3.518733 18 S 5.333352 3.066001 5.860938 4.412420 3.052651 19 O 6.456774 3.193803 6.736229 4.874399 3.335457 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433792 4.762431 0.000000 15 H 1.080790 3.715832 5.561058 1.799603 0.000000 16 H 4.022166 5.614988 5.940427 5.102898 3.725601 17 O 3.076426 4.636811 5.924733 3.567674 2.917863 18 S 3.830783 5.427811 6.270183 4.580269 3.548120 19 O 4.753280 6.644513 7.445956 5.578735 4.210561 16 17 18 19 16 H 0.000000 17 O 4.205591 0.000000 18 S 3.403622 1.409500 0.000000 19 O 3.334923 2.612568 1.409746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707545 0.5917392 0.5340786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2982179684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123765514734E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037968 -0.000043345 -0.000066151 2 6 0.000008922 0.000022300 0.000017247 3 6 -0.000139645 0.000051673 0.000143753 4 6 -0.000226876 0.000036231 0.000153798 5 6 -0.000210208 -0.000047471 0.000079203 6 6 -0.000071987 -0.000069905 -0.000014461 7 1 -0.000026302 0.000011021 0.000027860 8 1 0.000016585 -0.000001116 -0.000010898 9 1 0.000007940 0.000006852 -0.000000676 10 6 -0.000196978 0.000113831 0.000258856 11 6 -0.000339643 0.000064837 0.000232988 12 1 -0.000024801 -0.000009091 0.000009881 13 1 -0.000003109 -0.000010458 -0.000004526 14 1 -0.000034714 0.000001662 0.000022084 15 1 -0.000032771 0.000009644 0.000024213 16 1 -0.000011685 0.000012053 0.000023528 17 8 0.000664834 0.000105076 -0.000216749 18 16 0.000735723 0.000061297 -0.000550782 19 8 -0.000153253 -0.000315091 -0.000129167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735723 RMS 0.000186314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013521571 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.07957 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735219 -1.180506 -0.524762 2 6 0 -1.620618 -1.545611 0.137698 3 6 0 -0.751670 -0.563525 0.809043 4 6 0 -1.134600 0.868751 0.695995 5 6 0 -2.372774 1.179368 -0.038491 6 6 0 -3.124904 0.221534 -0.613682 7 1 0 0.993364 -0.313825 2.029312 8 1 0 -3.380819 -1.909882 -1.012241 9 1 0 -1.320607 -2.590518 0.215102 10 6 0 0.336298 -0.974905 1.483144 11 6 0 -0.396464 1.862088 1.219622 12 1 0 -2.648506 2.232888 -0.097641 13 1 0 -4.038353 0.453759 -1.158114 14 1 0 -0.657692 2.906996 1.130043 15 1 0 0.529041 1.707626 1.755977 16 1 0 0.625437 -2.011966 1.572661 17 8 0 1.846666 1.231591 -0.834783 18 16 0 2.205076 -0.131045 -0.807950 19 8 0 3.222081 -0.899943 -0.206846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526652 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.601821 3.453752 2.143957 2.775689 4.223306 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442427 1.344366 2.486405 3.780917 11 C 4.215451 3.779091 2.485628 1.343781 2.440236 12 H 3.441105 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394415 3.963188 3.470118 2.134062 14 H 4.874645 4.662369 3.486601 2.137821 2.700309 15 H 4.919194 4.221779 2.773992 2.143589 3.452492 16 H 4.047779 2.705803 2.139513 3.487808 4.665800 17 O 5.187292 4.547596 3.560331 3.370888 4.294238 18 S 5.058466 4.187026 3.397654 3.796693 4.823480 19 O 5.972371 4.897687 4.115326 4.787909 5.971121 6 7 8 9 10 6 C 0.000000 7 H 4.922616 0.000000 8 H 2.183409 5.561647 0.000000 9 H 3.442383 3.718756 2.492812 0.000000 10 C 4.219960 1.080306 4.573630 2.638838 0.000000 11 C 3.673799 2.705885 5.302390 4.657123 2.941923 12 H 2.130445 4.926752 4.305266 5.012620 4.658097 13 H 1.088450 6.005584 2.457728 4.305750 5.306118 14 H 4.042204 3.729391 5.933558 5.612417 4.022667 15 H 4.601637 2.092026 6.003033 4.926412 2.703250 16 H 4.881974 1.796548 4.768881 2.442288 1.080329 17 O 5.077953 3.364443 6.101389 5.073696 3.538732 18 S 5.345160 3.090584 5.865852 4.418832 3.074661 19 O 6.458130 3.211093 6.728071 4.865398 3.345061 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434126 4.762656 0.000000 15 H 1.080785 3.715993 5.561043 1.799616 0.000000 16 H 4.022091 5.614926 5.940359 5.102795 3.725354 17 O 3.106403 4.663962 5.944999 3.597128 2.945298 18 S 3.853782 5.445179 6.280526 4.602277 3.572608 19 O 4.770482 6.655100 7.446565 5.597562 4.231378 16 17 18 19 16 H 0.000000 17 O 4.219935 0.000000 18 S 3.420590 1.409239 0.000000 19 O 3.338533 2.613333 1.409550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620741 0.5886857 0.5320171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9802132537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124642751837E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035615 -0.000041227 -0.000059608 2 6 0.000006459 0.000019637 0.000020003 3 6 -0.000132174 0.000044554 0.000138737 4 6 -0.000210264 0.000031222 0.000141436 5 6 -0.000193511 -0.000046195 0.000070931 6 6 -0.000065024 -0.000065656 -0.000014304 7 1 -0.000025743 0.000009639 0.000026947 8 1 0.000015691 -0.000000806 -0.000009757 9 1 0.000007145 0.000006372 -0.000000117 10 6 -0.000191707 0.000102664 0.000250080 11 6 -0.000310786 0.000058178 0.000208855 12 1 -0.000022747 -0.000008670 0.000008776 13 1 -0.000002552 -0.000009749 -0.000004290 14 1 -0.000031536 0.000001570 0.000019342 15 1 -0.000030116 0.000008761 0.000021650 16 1 -0.000011746 0.000010892 0.000022946 17 8 0.000626534 0.000101008 -0.000188229 18 16 0.000698335 0.000065070 -0.000524099 19 8 -0.000161873 -0.000287264 -0.000129300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698335 RMS 0.000175446 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014888205 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.34890 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733970 -1.182183 -0.527042 2 6 0 -1.620484 -1.545153 0.138422 3 6 0 -0.756619 -0.561706 0.814371 4 6 0 -1.142453 0.869822 0.701226 5 6 0 -2.379837 1.177965 -0.035720 6 6 0 -3.127618 0.218872 -0.614452 7 1 0 0.983255 -0.308770 2.041011 8 1 0 -3.375752 -1.912533 -1.018051 9 1 0 -1.317567 -2.589295 0.214913 10 6 0 0.329071 -0.971238 1.493082 11 6 0 -0.407909 1.864415 1.227409 12 1 0 -2.658661 2.230726 -0.093634 13 1 0 -4.040438 0.449289 -1.160720 14 1 0 -0.671579 2.908742 1.138580 15 1 0 0.516686 1.711533 1.765772 16 1 0 0.620269 -2.007677 1.583004 17 8 0 1.864143 1.235079 -0.839983 18 16 0 2.214181 -0.129532 -0.815932 19 8 0 3.219190 -0.909595 -0.209498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468664 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457927 2.439274 2.876191 2.468933 1.346837 7 H 4.601685 3.453686 2.143777 2.775380 4.222983 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780806 11 C 4.215497 3.779072 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498559 2.186950 1.090597 13 H 2.184057 3.394370 3.963151 3.470160 2.134054 14 H 4.874773 4.662393 3.486595 2.137801 2.700502 15 H 4.919081 4.221584 2.773821 2.143473 3.452523 16 H 4.047796 2.705868 2.139497 3.487796 4.665750 17 O 5.204203 4.563945 3.582417 3.398287 4.319892 18 S 5.067122 4.197550 3.416184 3.816735 4.839761 19 O 5.967851 4.893611 4.120242 4.797882 5.978061 6 7 8 9 10 6 C 0.000000 7 H 4.922313 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442373 3.718765 2.492856 0.000000 10 C 4.219806 1.080300 4.573569 2.638795 0.000000 11 C 3.673838 2.705553 5.302407 4.657055 2.941879 12 H 2.130430 4.926388 4.305272 5.012618 4.657981 13 H 1.088458 6.005266 2.457716 4.305739 5.305956 14 H 4.042357 3.728973 5.933658 5.612386 4.022588 15 H 4.601572 2.091667 6.002883 4.926132 2.703114 16 H 4.881905 1.796611 4.768933 2.442369 1.080318 17 O 5.099139 3.385197 6.115199 5.085462 3.559139 18 S 5.356939 3.115995 5.870885 4.425643 3.097362 19 O 6.459055 3.228806 6.719590 4.856303 3.354902 11 12 13 14 15 11 C 0.000000 12 H 2.635379 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080755 2.434450 4.762866 0.000000 15 H 1.080779 3.716151 5.561025 1.799626 0.000000 16 H 4.022025 5.614851 5.940277 5.102700 3.725138 17 O 3.135665 4.690853 5.965267 3.625706 2.971971 18 S 3.876393 5.462336 6.290800 4.623725 3.596694 19 O 4.787033 6.665146 7.446717 5.615612 4.251534 16 17 18 19 16 H 0.000000 17 O 4.234802 0.000000 18 S 3.438441 1.408996 0.000000 19 O 3.342639 2.614057 1.409363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534259 0.5856693 0.5299716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6658634487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125465557123E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033453 -0.000039368 -0.000053757 2 6 0.000004034 0.000017021 0.000022541 3 6 -0.000125333 0.000037652 0.000134546 4 6 -0.000194823 0.000026379 0.000129860 5 6 -0.000178082 -0.000044990 0.000063461 6 6 -0.000058669 -0.000061756 -0.000014142 7 1 -0.000025327 0.000008334 0.000026153 8 1 0.000014884 -0.000000524 -0.000008746 9 1 0.000006399 0.000005893 0.000000389 10 6 -0.000187893 0.000092113 0.000242848 11 6 -0.000283403 0.000052157 0.000186031 12 1 -0.000020852 -0.000008258 0.000007793 13 1 -0.000002054 -0.000009092 -0.000004070 14 1 -0.000028534 0.000001518 0.000016773 15 1 -0.000027552 0.000007957 0.000019246 16 1 -0.000011923 0.000009770 0.000022538 17 8 0.000591049 0.000097317 -0.000162052 18 16 0.000664552 0.000069050 -0.000499179 19 8 -0.000169925 -0.000261173 -0.000130235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664552 RMS 0.000165588 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016393072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.61822 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732736 -1.183882 -0.529245 2 6 0 -1.620437 -1.544773 0.139293 3 6 0 -0.761658 -0.560018 0.819851 4 6 0 -1.150176 0.870788 0.706341 5 6 0 -2.386742 1.176512 -0.033067 6 6 0 -3.130242 0.216194 -0.615258 7 1 0 0.972774 -0.303983 2.053243 8 1 0 -3.370718 -1.915170 -1.023758 9 1 0 -1.314692 -2.588160 0.214948 10 6 0 0.321558 -0.967782 1.503401 11 6 0 -0.419000 1.866628 1.234756 12 1 0 -2.668571 2.228521 -0.089831 13 1 0 -4.042406 0.444842 -1.163374 14 1 0 -0.684927 2.910393 1.146416 15 1 0 0.504704 1.715302 1.775072 16 1 0 0.614688 -2.003619 1.593843 17 8 0 1.881666 1.238723 -0.844742 18 16 0 2.223336 -0.127828 -0.824080 19 8 0 3.215945 -0.919184 -0.212291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.601551 3.453622 2.143610 2.775094 4.222665 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780690 11 C 4.215529 3.779041 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498541 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470196 2.134048 14 H 4.874880 4.662402 3.486586 2.137783 2.700685 15 H 4.918960 4.221385 2.773662 2.143367 3.452553 16 H 4.047804 2.705926 2.139480 3.487781 4.665689 17 O 5.221232 4.580491 3.604650 3.425391 4.345342 18 S 5.075907 4.208374 3.435038 3.836666 4.855906 19 O 5.962997 4.889332 4.125003 4.807380 5.984494 6 7 8 9 10 6 C 0.000000 7 H 4.922014 0.000000 8 H 2.183441 5.561455 0.000000 9 H 3.442363 3.718776 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638760 0.000000 11 C 3.673869 2.705274 5.302407 4.656974 2.941849 12 H 2.130416 4.926026 4.305277 5.012613 4.657855 13 H 1.088464 6.004948 2.457705 4.305728 5.305787 14 H 4.042495 3.728609 5.933733 5.612337 4.022523 15 H 4.601504 2.091407 6.002723 4.925848 2.703014 16 H 4.881823 1.796673 4.768975 2.442447 1.080307 17 O 5.120298 3.406515 6.129162 5.097517 3.579997 18 S 5.368683 3.142280 5.876044 4.432883 3.120809 19 O 6.459533 3.246988 6.710782 4.847132 3.365032 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080726 2.434769 4.763060 0.000000 15 H 1.080773 3.716306 5.561002 1.799631 0.000000 16 H 4.021973 5.614762 5.940179 5.102618 3.724958 17 O 3.164118 4.717441 5.985516 3.653299 2.997763 18 S 3.898538 5.479257 6.301000 4.644528 3.620279 19 O 4.802866 6.674622 7.446395 5.632811 4.270944 16 17 18 19 16 H 0.000000 17 O 4.250260 0.000000 18 S 3.457266 1.408768 0.000000 19 O 3.347336 2.614739 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448086 0.5826925 0.5279446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3553065509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239052601E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031480 -0.000037754 -0.000048522 2 6 0.000001708 0.000014483 0.000024851 3 6 -0.000118979 0.000031034 0.000131028 4 6 -0.000180488 0.000021763 0.000119051 5 6 -0.000163903 -0.000043847 0.000056765 6 6 -0.000052921 -0.000058218 -0.000013960 7 1 -0.000025033 0.000007107 0.000025413 8 1 0.000014148 -0.000000274 -0.000007845 9 1 0.000005707 0.000005421 0.000000844 10 6 -0.000185231 0.000082282 0.000236733 11 6 -0.000257598 0.000046734 0.000164597 12 1 -0.000019118 -0.000007857 0.000006922 13 1 -0.000001620 -0.000008486 -0.000003857 14 1 -0.000025712 0.000001497 0.000014379 15 1 -0.000025103 0.000007225 0.000017010 16 1 -0.000012192 0.000008702 0.000022252 17 8 0.000558429 0.000093820 -0.000138248 18 16 0.000633865 0.000073134 -0.000475544 19 8 -0.000177440 -0.000236765 -0.000131870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633865 RMS 0.000156665 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018040640 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.88754 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731521 -1.185606 -0.531369 2 6 0 -1.620483 -1.544482 0.140313 3 6 0 -0.766792 -0.558474 0.825487 4 6 0 -1.157751 0.871642 0.711326 5 6 0 -2.393476 1.175007 -0.030533 6 6 0 -3.132772 0.213504 -0.616094 7 1 0 0.961899 -0.299486 2.066030 8 1 0 -3.365723 -1.917791 -1.029367 9 1 0 -1.311995 -2.587122 0.215211 10 6 0 0.313735 -0.964554 1.514128 11 6 0 -0.429692 1.868721 1.241619 12 1 0 -2.678219 2.226275 -0.086230 13 1 0 -4.044258 0.440422 -1.166066 14 1 0 -0.697675 2.911950 1.153499 15 1 0 0.493151 1.718923 1.783816 16 1 0 0.608649 -1.999817 1.605223 17 8 0 1.899221 1.242527 -0.849050 18 16 0 2.232534 -0.125922 -0.832380 19 8 0 3.212340 -0.928698 -0.215243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872859 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468988 1.346822 7 H 4.601418 3.453563 2.143453 2.774829 4.222351 8 H 1.089177 2.133863 3.470255 3.960567 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780568 11 C 4.215545 3.778997 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090571 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.874964 4.662392 3.486576 2.137766 2.700859 15 H 4.918830 4.221180 2.773515 2.143268 3.452582 16 H 4.047802 2.705979 2.139461 3.487764 4.665615 17 O 5.238371 4.597236 3.627024 3.452159 4.370558 18 S 5.084819 4.219501 3.454212 3.856448 4.871893 19 O 5.957804 4.884853 4.129609 4.816373 5.990398 6 7 8 9 10 6 C 0.000000 7 H 4.921715 0.000000 8 H 2.183455 5.561358 0.000000 9 H 3.442354 3.718790 2.492945 0.000000 10 C 4.219488 1.080290 4.573449 2.638733 0.000000 11 C 3.673892 2.705051 5.302389 4.656878 2.941836 12 H 2.130404 4.925662 4.305282 5.012606 4.657717 13 H 1.088470 6.004624 2.457695 4.305718 5.305610 14 H 4.042619 3.728299 5.933783 5.612269 4.022473 15 H 4.601432 2.091253 6.002549 4.925555 2.702956 16 H 4.881728 1.796735 4.769006 2.442526 1.080297 17 O 5.141411 3.428420 6.143269 5.109870 3.601331 18 S 5.380381 3.169451 5.881333 4.440567 3.145027 19 O 6.459547 3.265670 6.701642 4.837899 3.375488 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435084 4.763239 0.000000 15 H 1.080767 3.716459 5.560975 1.799634 0.000000 16 H 4.021934 5.614657 5.940063 5.102548 3.724817 17 O 3.191685 4.743692 6.005731 3.679816 3.022576 18 S 3.920144 5.495914 6.311117 4.664601 3.643266 19 O 4.817925 6.683501 7.445587 5.649093 4.289536 16 17 18 19 16 H 0.000000 17 O 4.266360 0.000000 18 S 3.477125 1.408555 0.000000 19 O 3.352700 2.615380 1.409017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362254 0.5797582 0.5259385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0487388021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126968024883E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029677 -0.000036368 -0.000043797 2 6 -0.000000466 0.000012054 0.000026906 3 6 -0.000112978 0.000024783 0.000128023 4 6 -0.000167194 0.000017428 0.000109011 5 6 -0.000150914 -0.000042755 0.000050774 6 6 -0.000047767 -0.000055047 -0.000013724 7 1 -0.000024827 0.000005967 0.000024698 8 1 0.000013475 -0.000000059 -0.000007037 9 1 0.000005072 0.000004963 0.000001245 10 6 -0.000183395 0.000073248 0.000231273 11 6 -0.000233464 0.000041858 0.000144601 12 1 -0.000017534 -0.000007469 0.000006150 13 1 -0.000001246 -0.000007934 -0.000003654 14 1 -0.000023080 0.000001482 0.000012163 15 1 -0.000022785 0.000006561 0.000014945 16 1 -0.000012516 0.000007710 0.000022031 17 8 0.000528652 0.000090439 -0.000116794 18 16 0.000605651 0.000077149 -0.000452743 19 8 -0.000184362 -0.000214009 -0.000134073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605651 RMS 0.000148574 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813187 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.15686 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730327 -1.187358 -0.533415 2 6 0 -1.620627 -1.544284 0.141482 3 6 0 -0.772019 -0.557083 0.831277 4 6 0 -1.165160 0.872382 0.716167 5 6 0 -2.400030 1.173451 -0.028118 6 6 0 -3.135206 0.210800 -0.616958 7 1 0 0.950619 -0.295290 2.079374 8 1 0 -3.360771 -1.920397 -1.034875 9 1 0 -1.309482 -2.586190 0.215700 10 6 0 0.305591 -0.961569 1.525270 11 6 0 -0.439950 1.870692 1.247967 12 1 0 -2.687595 2.223988 -0.082828 13 1 0 -4.045994 0.436032 -1.168784 14 1 0 -0.709778 2.913411 1.159792 15 1 0 0.482073 1.722388 1.791956 16 1 0 0.602125 -1.996289 1.617166 17 8 0 1.916798 1.246496 -0.852904 18 16 0 2.241763 -0.123804 -0.840810 19 8 0 3.208368 -0.938127 -0.218371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473268 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.601285 3.453509 2.143307 2.774583 4.222034 8 H 1.089159 2.133864 3.470272 3.960615 3.392415 9 H 2.129955 1.089902 2.187482 3.497573 3.922199 10 C 3.675046 2.442282 1.344052 2.486187 3.780437 11 C 4.215545 3.778938 2.485557 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963009 3.470253 2.134035 14 H 4.875026 4.662365 3.486563 2.137750 2.701026 15 H 4.918687 4.220967 2.773380 2.143177 3.452610 16 H 4.047790 2.706026 2.139440 3.487744 4.665527 17 O 5.255615 4.614178 3.649535 3.478564 4.395522 18 S 5.093852 4.230925 3.473686 3.876040 4.887697 19 O 5.952266 4.880176 4.134058 4.824837 5.995756 6 7 8 9 10 6 C 0.000000 7 H 4.921412 0.000000 8 H 2.183468 5.561259 0.000000 9 H 3.442345 3.718812 2.492991 0.000000 10 C 4.219321 1.080287 4.573390 2.638717 0.000000 11 C 3.673907 2.704884 5.302350 4.656765 2.941841 12 H 2.130394 4.925290 4.305286 5.012597 4.657565 13 H 1.088475 6.004291 2.457686 4.305708 5.305423 14 H 4.042728 3.728044 5.933803 5.612180 4.022439 15 H 4.601355 2.091212 6.002358 4.925250 2.702941 16 H 4.881617 1.796797 4.769027 2.442607 1.080288 17 O 5.162468 3.450922 6.157520 5.122527 3.623155 18 S 5.392019 3.197489 5.886748 4.448696 3.170008 19 O 6.459089 3.284859 6.692169 4.828612 3.386289 11 12 13 14 15 11 C 0.000000 12 H 2.635857 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080669 2.435399 4.763404 0.000000 15 H 1.080760 3.716613 5.560943 1.799632 0.000000 16 H 4.021910 5.614532 5.939925 5.102492 3.724717 17 O 3.218313 4.769585 6.025904 3.705193 3.046341 18 S 3.941141 5.512280 6.321145 4.683874 3.665568 19 O 4.832166 6.691765 7.444284 5.664410 4.307254 16 17 18 19 16 H 0.000000 17 O 4.283138 0.000000 18 S 3.498037 1.408358 0.000000 19 O 3.358781 2.615982 1.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276842 0.5768696 0.5239556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7463977751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656797213E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028030 -0.000035189 -0.000039496 2 6 -0.000002438 0.000009755 0.000028708 3 6 -0.000107209 0.000018970 0.000125344 4 6 -0.000154864 0.000013427 0.000099722 5 6 -0.000139041 -0.000041708 0.000045418 6 6 -0.000043180 -0.000052221 -0.000013418 7 1 -0.000024670 0.000004922 0.000023964 8 1 0.000012855 0.000000121 -0.000006308 9 1 0.000004496 0.000004526 0.000001596 10 6 -0.000182027 0.000065076 0.000226034 11 6 -0.000211062 0.000037473 0.000126062 12 1 -0.000016092 -0.000007097 0.000005468 13 1 -0.000000934 -0.000007435 -0.000003454 14 1 -0.000020645 0.000001455 0.000010132 15 1 -0.000020611 0.000005962 0.000013048 16 1 -0.000012859 0.000006811 0.000021823 17 8 0.000501629 0.000087061 -0.000097624 18 16 0.000579260 0.000080949 -0.000430307 19 8 -0.000190635 -0.000192857 -0.000136712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579260 RMS 0.000141194 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695284 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.42618 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729156 -1.189140 -0.535378 2 6 0 -1.620869 -1.544186 0.142798 3 6 0 -0.777335 -0.555849 0.837214 4 6 0 -1.172389 0.873005 0.720853 5 6 0 -2.406399 1.171844 -0.025821 6 6 0 -3.137545 0.208082 -0.617841 7 1 0 0.938941 -0.291400 2.093254 8 1 0 -3.355868 -1.922990 -1.040278 9 1 0 -1.307153 -2.585370 0.216411 10 6 0 0.297125 -0.958830 1.536815 11 6 0 -0.449746 1.872538 1.253777 12 1 0 -2.696691 2.221663 -0.079620 13 1 0 -4.047623 0.431672 -1.171514 14 1 0 -0.721205 2.914778 1.165275 15 1 0 0.471502 1.725695 1.799457 16 1 0 0.595109 -1.993039 1.629670 17 8 0 1.934397 1.250632 -0.856312 18 16 0 2.251006 -0.121470 -0.849339 19 8 0 3.204027 -0.947463 -0.221695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.601150 3.453459 2.143170 2.774354 4.221713 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187477 3.497569 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780296 11 C 4.215526 3.778863 2.485540 1.343610 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962949 3.470273 2.134030 14 H 4.875063 4.662319 3.486550 2.137736 2.701186 15 H 4.918530 4.220742 2.773257 2.143093 3.452638 16 H 4.047768 2.706069 2.139417 3.487722 4.665424 17 O 5.272970 4.631322 3.672179 3.504593 4.420230 18 S 5.102990 4.242625 3.493422 3.895397 4.903291 19 O 5.946382 4.875300 4.138345 4.832755 6.000558 6 7 8 9 10 6 C 0.000000 7 H 4.921104 0.000000 8 H 2.183480 5.561159 0.000000 9 H 3.442338 3.718841 2.493039 0.000000 10 C 4.219145 1.080285 4.573332 2.638713 0.000000 11 C 3.673913 2.704775 5.302289 4.656632 2.941866 12 H 2.130385 4.924905 4.305290 5.012586 4.657395 13 H 1.088479 6.003946 2.457678 4.305700 5.305221 14 H 4.042822 3.727843 5.933794 5.612069 4.022422 15 H 4.601272 2.091289 6.002146 4.924930 2.702973 16 H 4.881490 1.796860 4.769040 2.442694 1.080280 17 O 5.183472 3.474009 6.171922 5.135494 3.645469 18 S 5.403580 3.226337 5.892280 4.457255 3.195709 19 O 6.458154 3.304546 6.682361 4.819276 3.397436 11 12 13 14 15 11 C 0.000000 12 H 2.636019 0.000000 13 H 4.571964 2.494257 0.000000 14 H 1.080642 2.435717 4.763555 0.000000 15 H 1.080754 3.716768 5.560905 1.799627 0.000000 16 H 4.021903 5.614386 5.939765 5.102452 3.724660 17 O 3.243977 4.795115 6.046041 3.729399 3.069015 18 S 3.961468 5.528331 6.331073 4.702288 3.687110 19 O 4.845563 6.699404 7.442485 5.678736 4.324063 16 17 18 19 16 H 0.000000 17 O 4.300605 0.000000 18 S 3.519979 1.408174 0.000000 19 O 3.365596 2.616547 1.408705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191974 0.5740301 0.5219979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485415095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128309108825E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026513 -0.000034196 -0.000035528 2 6 -0.000004167 0.000007613 0.000030241 3 6 -0.000101568 0.000013671 0.000122805 4 6 -0.000143400 0.000009814 0.000091141 5 6 -0.000128211 -0.000040698 0.000040628 6 6 -0.000039119 -0.000049727 -0.000013031 7 1 -0.000024521 0.000003975 0.000023176 8 1 0.000012276 0.000000264 -0.000005639 9 1 0.000003978 0.000004113 0.000001900 10 6 -0.000180742 0.000057809 0.000220599 11 6 -0.000190424 0.000033525 0.000108979 12 1 -0.000014785 -0.000006744 0.000004865 13 1 -0.000000679 -0.000006990 -0.000003256 14 1 -0.000018409 0.000001400 0.000008282 15 1 -0.000018594 0.000005422 0.000011315 16 1 -0.000013185 0.000006020 0.000021580 17 8 0.000477221 0.000083550 -0.000080599 18 16 0.000554026 0.000084395 -0.000407788 19 8 -0.000196211 -0.000173217 -0.000139669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554026 RMS 0.000134388 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674754 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.69549 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728009 -1.190957 -0.537256 2 6 0 -1.621204 -1.544189 0.144257 3 6 0 -0.782732 -0.554772 0.843281 4 6 0 -1.179432 0.873515 0.725374 5 6 0 -2.412582 1.170184 -0.023641 6 6 0 -3.139794 0.205346 -0.618737 7 1 0 0.926884 -0.287807 2.107628 8 1 0 -3.351016 -1.925578 -1.045567 9 1 0 -1.305004 -2.584666 0.217340 10 6 0 0.288352 -0.956333 1.548735 11 6 0 -0.459070 1.874264 1.259038 12 1 0 -2.705511 2.219298 -0.076602 13 1 0 -4.049152 0.427335 -1.174241 14 1 0 -0.731946 2.916056 1.169943 15 1 0 0.461457 1.728849 1.806303 16 1 0 0.587612 -1.990065 1.642709 17 8 0 1.952031 1.254934 -0.859284 18 16 0 2.260239 -0.118923 -0.857929 19 8 0 3.199314 -0.956705 -0.225233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526547 1.472989 0.000000 6 C 1.458036 2.439088 2.875938 2.469029 1.346806 7 H 4.601014 3.453415 2.143042 2.774141 4.221384 8 H 1.089122 2.133868 3.470294 3.960674 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780143 11 C 4.215488 3.778772 2.485523 1.343584 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875075 4.662253 3.486536 2.137723 2.701343 15 H 4.918355 4.220503 2.773146 2.143016 3.452666 16 H 4.047735 2.706109 2.139391 3.487698 4.665303 17 O 5.290450 4.648676 3.694955 3.530252 4.444697 18 S 5.112212 4.254570 3.513368 3.914476 4.918647 19 O 5.940151 4.870221 4.142459 4.840122 6.004805 6 7 8 9 10 6 C 0.000000 7 H 4.920786 0.000000 8 H 2.183492 5.561058 0.000000 9 H 3.442331 3.718881 2.493090 0.000000 10 C 4.218959 1.080283 4.573275 2.638724 0.000000 11 C 3.673909 2.704722 5.302203 4.656479 2.941911 12 H 2.130379 4.924503 4.305295 5.012573 4.657205 13 H 1.088483 6.003584 2.457671 4.305693 5.305004 14 H 4.042902 3.727695 5.933754 5.611933 4.022423 15 H 4.601183 2.091487 6.001912 4.924591 2.703055 16 H 4.881344 1.796924 4.769044 2.442790 1.080273 17 O 5.204439 3.497648 6.186491 5.148779 3.668253 18 S 5.415046 3.255900 5.897915 4.466212 3.222053 19 O 6.456741 3.324696 6.672218 4.809887 3.408909 11 12 13 14 15 11 C 0.000000 12 H 2.636187 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436043 4.763695 0.000000 15 H 1.080746 3.716928 5.560860 1.799618 0.000000 16 H 4.021912 5.614216 5.939579 5.102427 3.724647 17 O 3.268679 4.820299 6.066161 3.752442 3.090592 18 S 3.981078 5.544044 6.340888 4.719802 3.707830 19 O 4.858109 6.706418 7.440191 5.692065 4.339954 16 17 18 19 16 H 0.000000 17 O 4.318752 0.000000 18 S 3.542886 1.408004 0.000000 19 O 3.373133 2.617075 1.408562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107814 0.5712428 0.5200668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554276347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128928029807E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025106 -0.000033361 -0.000031808 2 6 -0.000005629 0.000005638 0.000031491 3 6 -0.000095965 0.000008951 0.000120211 4 6 -0.000132707 0.000006626 0.000083199 5 6 -0.000118331 -0.000039710 0.000036329 6 6 -0.000035552 -0.000047546 -0.000012537 7 1 -0.000024337 0.000003134 0.000022304 8 1 0.000011726 0.000000370 -0.000005017 9 1 0.000003518 0.000003729 0.000002161 10 6 -0.000179159 0.000051462 0.000214602 11 6 -0.000171547 0.000029970 0.000093331 12 1 -0.000013596 -0.000006412 0.000004326 13 1 -0.000000474 -0.000006597 -0.000003056 14 1 -0.000016372 0.000001308 0.000006612 15 1 -0.000016738 0.000004936 0.000009736 16 1 -0.000013455 0.000005348 0.000021257 17 8 0.000455223 0.000079801 -0.000065535 18 16 0.000529318 0.000087346 -0.000384781 19 8 -0.000201031 -0.000154995 -0.000142824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529318 RMS 0.000128015 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741490 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.96481 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726888 -1.192814 -0.539041 2 6 0 -1.621626 -1.544295 0.145855 3 6 0 -0.788195 -0.553844 0.849460 4 6 0 -1.186284 0.873916 0.729723 5 6 0 -2.418585 1.168471 -0.021577 6 6 0 -3.141959 0.202587 -0.619636 7 1 0 0.914482 -0.284489 2.122430 8 1 0 -3.346222 -1.928168 -1.050729 9 1 0 -1.303024 -2.584076 0.218480 10 6 0 0.279300 -0.954062 1.560981 11 6 0 -0.467921 1.875874 1.263749 12 1 0 -2.714062 2.216894 -0.073769 13 1 0 -4.050594 0.423013 -1.176949 14 1 0 -0.742008 2.917250 1.173809 15 1 0 0.451938 1.731856 1.812488 16 1 0 0.579666 -1.987350 1.656234 17 8 0 1.969725 1.259402 -0.861835 18 16 0 2.269437 -0.116166 -0.866535 19 8 0 3.194228 -0.965859 -0.229004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526509 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.600875 3.453376 2.142923 2.773942 4.221042 8 H 1.089103 2.133870 3.470300 3.960684 3.392468 9 H 2.129985 1.089921 2.187470 3.497529 3.922208 10 C 3.674814 2.442228 1.343869 2.486047 3.779977 11 C 4.215428 3.778661 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498329 2.187075 1.090514 13 H 2.184038 3.394112 3.962806 3.470300 2.134021 14 H 4.875061 4.662167 3.486521 2.137711 2.701497 15 H 4.918161 4.220248 2.773045 2.142945 3.452695 16 H 4.047693 2.706147 2.139362 3.487670 4.665165 17 O 5.308081 4.666257 3.717865 3.555566 4.468957 18 S 5.121492 4.266715 3.533457 3.933231 4.933741 19 O 5.933569 4.864932 4.146389 4.846939 6.008500 6 7 8 9 10 6 C 0.000000 7 H 4.920456 0.000000 8 H 2.183503 5.560955 0.000000 9 H 3.442327 3.718933 2.493143 0.000000 10 C 4.218761 1.080282 4.573218 2.638751 0.000000 11 C 3.673896 2.704726 5.302091 4.656302 2.941977 12 H 2.130375 4.924078 4.305301 5.012559 4.656994 13 H 1.088486 6.003203 2.457667 4.305688 5.304770 14 H 4.042969 3.727597 5.933681 5.611772 4.022441 15 H 4.601085 2.091807 6.001650 4.924228 2.703186 16 H 4.881179 1.796991 4.769040 2.442896 1.080267 17 O 5.225403 3.521786 6.201256 5.162392 3.691477 18 S 5.426395 3.286053 5.903635 4.475524 3.248931 19 O 6.454853 3.345257 6.661739 4.800432 3.420671 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572020 2.494260 0.000000 14 H 1.080591 2.436380 4.763824 0.000000 15 H 1.080739 3.717094 5.560809 1.799605 0.000000 16 H 4.021938 5.614020 5.939367 5.102417 3.724677 17 O 3.292456 4.845174 6.086303 3.774362 3.111092 18 S 3.999933 5.559398 6.350580 4.736393 3.727687 19 O 4.869815 6.712817 7.437407 5.704418 4.354941 16 17 18 19 16 H 0.000000 17 O 4.337549 0.000000 18 S 3.566654 1.407848 0.000000 19 O 3.381346 2.617569 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024551 0.5685109 0.5181630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8672962449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129515930557E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023775 -0.000032658 -0.000028265 2 6 -0.000006799 0.000003843 0.000032459 3 6 -0.000090338 0.000004855 0.000117363 4 6 -0.000122702 0.000003892 0.000075833 5 6 -0.000109308 -0.000038736 0.000032446 6 6 -0.000032433 -0.000045649 -0.000011927 7 1 -0.000024073 0.000002403 0.000021330 8 1 0.000011193 0.000000439 -0.000004427 9 1 0.000003114 0.000003378 0.000002379 10 6 -0.000176929 0.000046027 0.000207760 11 6 -0.000154387 0.000026772 0.000079061 12 1 -0.000012517 -0.000006103 0.000003840 13 1 -0.000000315 -0.000006253 -0.000002850 14 1 -0.000014532 0.000001176 0.000005121 15 1 -0.000015045 0.000004502 0.000008301 16 1 -0.000013636 0.000004798 0.000020823 17 8 0.000435407 0.000075667 -0.000052208 18 16 0.000504591 0.000089699 -0.000360955 19 8 -0.000205068 -0.000138052 -0.000146082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504591 RMS 0.000121942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902496 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.23413 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725793 -1.194718 -0.540725 2 6 0 -1.622126 -1.544501 0.147584 3 6 0 -0.793710 -0.553057 0.855725 4 6 0 -1.192946 0.874214 0.733892 5 6 0 -2.424418 1.166704 -0.019624 6 6 0 -3.144049 0.199797 -0.620531 7 1 0 0.901783 -0.281417 2.137580 8 1 0 -3.341488 -1.930776 -1.055744 9 1 0 -1.301198 -2.583599 0.219825 10 6 0 0.270008 -0.951995 1.573496 11 6 0 -0.476313 1.877379 1.267919 12 1 0 -2.722362 2.214447 -0.071118 13 1 0 -4.051966 0.418690 -1.179622 14 1 0 -0.751421 2.918367 1.176898 15 1 0 0.442936 1.734730 1.818020 16 1 0 0.571320 -1.984871 1.670179 17 8 0 1.987519 1.264035 -0.863982 18 16 0 2.278568 -0.113208 -0.875112 19 8 0 3.188766 -0.974936 -0.233030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873108 2.525497 1.487056 0.000000 5 C 2.436941 2.832359 2.526465 1.473044 0.000000 6 C 1.458074 2.439022 2.875799 2.469029 1.346799 7 H 4.600733 3.453344 2.142810 2.773754 4.220687 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497493 3.922210 10 C 3.674734 2.442224 1.343816 2.486003 3.779795 11 C 4.215345 3.778532 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498259 2.187094 1.090499 13 H 2.184035 3.394071 3.962722 3.470307 2.134017 14 H 4.875022 4.662060 3.486506 2.137700 2.701649 15 H 4.917946 4.219976 2.772955 2.142880 3.452725 16 H 4.047641 2.706183 2.139330 3.487640 4.665008 17 O 5.325905 4.684087 3.740916 3.580576 4.493061 18 S 5.130800 4.279009 3.553612 3.951621 4.948546 19 O 5.926634 4.859419 4.150119 4.853216 6.011655 6 7 8 9 10 6 C 0.000000 7 H 4.920112 0.000000 8 H 2.183514 5.560850 0.000000 9 H 3.442324 3.718999 2.493199 0.000000 10 C 4.218551 1.080281 4.573163 2.638796 0.000000 11 C 3.673873 2.704784 5.301951 4.656100 2.942063 12 H 2.130373 4.923628 4.305308 5.012545 4.656758 13 H 1.088489 6.002800 2.457664 4.305685 5.304516 14 H 4.043024 3.727547 5.933576 5.611584 4.022476 15 H 4.600980 2.092250 6.001360 4.923840 2.703367 16 H 4.880993 1.797060 4.769031 2.443016 1.080263 17 O 5.246414 3.546353 6.216261 5.176348 3.715095 18 S 5.437606 3.316646 5.909417 4.485136 3.276211 19 O 6.452496 3.366163 6.650918 4.790893 3.432668 11 12 13 14 15 11 C 0.000000 12 H 2.636546 0.000000 13 H 4.572037 2.494267 0.000000 14 H 1.080567 2.436731 4.763944 0.000000 15 H 1.080731 3.717269 5.560752 1.799589 0.000000 16 H 4.021980 5.613798 5.939128 5.102422 3.724751 17 O 3.315368 4.869795 6.106522 3.795234 3.130563 18 S 4.018008 5.574378 6.360133 4.752055 3.746649 19 O 4.880713 6.718618 7.434140 5.715836 4.369060 16 17 18 19 16 H 0.000000 17 O 4.356946 0.000000 18 S 3.591145 1.407704 0.000000 19 O 3.390162 2.618031 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942398 0.5658369 0.5162866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5843631759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130074517851E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022490 -0.000032065 -0.000024837 2 6 -0.000007664 0.000002233 0.000033131 3 6 -0.000084646 0.000001421 0.000114105 4 6 -0.000113301 0.000001619 0.000068953 5 6 -0.000101056 -0.000037770 0.000028908 6 6 -0.000029721 -0.000044005 -0.000011193 7 1 -0.000023698 0.000001783 0.000020245 8 1 0.000010666 0.000000471 -0.000003859 9 1 0.000002762 0.000003061 0.000002559 10 6 -0.000173759 0.000041469 0.000199878 11 6 -0.000138875 0.000023908 0.000066113 12 1 -0.000011534 -0.000005817 0.000003398 13 1 -0.000000199 -0.000005956 -0.000002634 14 1 -0.000012882 0.000001007 0.000003801 15 1 -0.000013513 0.000004115 0.000006998 16 1 -0.000013699 0.000004364 0.000020255 17 8 0.000417517 0.000071004 -0.000040366 18 16 0.000479419 0.000091394 -0.000336096 19 8 -0.000208306 -0.000122237 -0.000149358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479419 RMS 0.000116060 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030175614 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.50345 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724726 -1.196678 -0.542300 2 6 0 -1.622691 -1.544805 0.149440 3 6 0 -0.799257 -0.552396 0.862049 4 6 0 -1.199426 0.874419 0.737877 5 6 0 -2.430093 1.164879 -0.017783 6 6 0 -3.146077 0.196964 -0.621411 7 1 0 0.888844 -0.278549 2.152983 8 1 0 -3.336821 -1.933416 -1.060590 9 1 0 -1.299503 -2.583231 0.221369 10 6 0 0.260524 -0.950103 1.586208 11 6 0 -0.484269 1.878791 1.271562 12 1 0 -2.730433 2.211953 -0.068645 13 1 0 -4.053285 0.414346 -1.182243 14 1 0 -0.760225 2.919416 1.179245 15 1 0 0.434428 1.737492 1.822915 16 1 0 0.562636 -1.982592 1.684466 17 8 0 2.005463 1.268832 -0.865737 18 16 0 2.287599 -0.110059 -0.883610 19 8 0 3.182924 -0.983954 -0.237335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.600587 3.453317 2.142705 2.773577 4.220315 8 H 1.089067 2.133876 3.470300 3.960666 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442227 1.343767 2.485960 3.779597 11 C 4.215240 3.778382 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498180 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470309 2.134014 14 H 4.874957 4.661932 3.486491 2.137689 2.701802 15 H 4.917708 4.219684 2.772874 2.142821 3.452758 16 H 4.047579 2.706219 2.139295 3.487607 4.664832 17 O 5.343972 4.702195 3.764116 3.605336 4.517078 18 S 5.140101 4.291394 3.573747 3.969605 4.963038 19 O 5.919340 4.853667 4.153631 4.858968 6.014287 6 7 8 9 10 6 C 0.000000 7 H 4.919752 0.000000 8 H 2.183525 5.560744 0.000000 9 H 3.442324 3.719079 2.493259 0.000000 10 C 4.218326 1.080280 4.573109 2.638859 0.000000 11 C 3.673841 2.704896 5.301782 4.655872 2.942169 12 H 2.130374 4.923149 4.305316 5.012530 4.656496 13 H 1.088492 6.002373 2.457663 4.305683 5.304243 14 H 4.043067 3.727543 5.933437 5.611369 4.022527 15 H 4.600866 2.092812 6.001040 4.923424 2.703597 16 H 4.880788 1.797132 4.769016 2.443150 1.080260 17 O 5.267538 3.571260 6.231561 5.190663 3.739053 18 S 5.448656 3.347507 5.915239 4.494982 3.303741 19 O 6.449677 3.387332 6.639751 4.781239 3.444833 11 12 13 14 15 11 C 0.000000 12 H 2.636741 0.000000 13 H 4.572049 2.494280 0.000000 14 H 1.080544 2.437099 4.764057 0.000000 15 H 1.080723 3.717453 5.560689 1.799570 0.000000 16 H 4.022037 5.613547 5.938861 5.102440 3.724866 17 O 3.337493 4.894236 6.126887 3.815155 3.149070 18 S 4.035288 5.588968 6.369537 4.766794 3.764700 19 O 4.890847 6.723843 7.430398 5.726379 4.382365 16 17 18 19 16 H 0.000000 17 O 4.376876 0.000000 18 S 3.616199 1.407573 0.000000 19 O 3.399486 2.618463 1.408179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861586 0.5632235 0.5144368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3068276401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130604933992E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021220 -0.000031559 -0.000021482 2 6 -0.000008221 0.000000809 0.000033509 3 6 -0.000078877 -0.000001351 0.000110319 4 6 -0.000104444 -0.000000191 0.000062484 5 6 -0.000093485 -0.000036794 0.000025653 6 6 -0.000027384 -0.000042587 -0.000010327 7 1 -0.000023181 0.000001276 0.000019049 8 1 0.000010134 0.000000465 -0.000003305 9 1 0.000002461 0.000002779 0.000002700 10 6 -0.000169443 0.000037733 0.000190871 11 6 -0.000124918 0.000021364 0.000054405 12 1 -0.000010637 -0.000005556 0.000002991 13 1 -0.000000121 -0.000005700 -0.000002409 14 1 -0.000011416 0.000000810 0.000002645 15 1 -0.000012135 0.000003774 0.000005818 16 1 -0.000013623 0.000004041 0.000019543 17 8 0.000401286 0.000065654 -0.000029750 18 16 0.000453528 0.000092427 -0.000310140 19 8 -0.000210745 -0.000107394 -0.000152573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453528 RMS 0.000110289 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032590068 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.77277 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723689 -1.198705 -0.543752 2 6 0 -1.623308 -1.545203 0.151415 3 6 0 -0.804813 -0.551844 0.868400 4 6 0 -1.205729 0.874541 0.741671 5 6 0 -2.435628 1.162994 -0.016052 6 6 0 -3.148056 0.194075 -0.622265 7 1 0 0.875731 -0.275841 2.168537 8 1 0 -3.332224 -1.936109 -1.065238 9 1 0 -1.297917 -2.582964 0.223106 10 6 0 0.250903 -0.948348 1.599040 11 6 0 -0.491821 1.880124 1.274695 12 1 0 -2.738300 2.209408 -0.066350 13 1 0 -4.054574 0.409958 -1.184794 14 1 0 -0.768475 2.920408 1.180889 15 1 0 0.426384 1.740162 1.827192 16 1 0 0.553689 -1.980475 1.699005 17 8 0 2.023618 1.273793 -0.867104 18 16 0 2.296496 -0.106731 -0.891980 19 8 0 3.176694 -0.992935 -0.241944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437020 2.832356 2.526358 1.473093 0.000000 6 C 1.458111 2.438960 2.875633 2.469006 1.346793 7 H 4.600436 3.453297 2.142607 2.773409 4.219926 8 H 1.089049 2.133880 3.470295 3.960639 3.392509 9 H 2.130040 1.089939 2.187464 3.497392 3.922217 10 C 3.674567 2.442238 1.343722 2.485917 3.779384 11 C 4.215112 3.778212 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498091 2.187131 1.090469 13 H 2.184030 3.393989 3.962526 3.470306 2.134012 14 H 4.874868 4.661785 3.486475 2.137679 2.701957 15 H 4.917447 4.219372 2.772801 2.142767 3.452794 16 H 4.047510 2.706255 2.139257 3.487572 4.664637 17 O 5.362343 4.720613 3.787473 3.629909 4.541084 18 S 5.149362 4.303805 3.593770 3.987140 4.977193 19 O 5.911679 4.847654 4.156901 4.864216 6.016413 6 7 8 9 10 6 C 0.000000 7 H 4.919376 0.000000 8 H 2.183536 5.560636 0.000000 9 H 3.442326 3.719175 2.493322 0.000000 10 C 4.218086 1.080278 4.573057 2.638941 0.000000 11 C 3.673799 2.705057 5.301585 4.655618 2.942293 12 H 2.130377 4.922642 4.305326 5.012515 4.656209 13 H 1.088494 6.001921 2.457665 4.305685 5.303948 14 H 4.043100 3.727582 5.933266 5.611128 4.022593 15 H 4.600744 2.093489 6.000688 4.922979 2.703874 16 H 4.880562 1.797206 4.768996 2.443300 1.080259 17 O 5.288851 3.596405 6.247221 5.205355 3.763282 18 S 5.459521 3.378452 5.921075 4.504992 3.331359 19 O 6.446402 3.408677 6.628228 4.771437 3.457089 11 12 13 14 15 11 C 0.000000 12 H 2.636948 0.000000 13 H 4.572055 2.494297 0.000000 14 H 1.080522 2.437486 4.764165 0.000000 15 H 1.080714 3.717650 5.560620 1.799549 0.000000 16 H 4.022108 5.613269 5.938566 5.102472 3.725021 17 O 3.358924 4.918581 6.147484 3.834240 3.166684 18 S 4.051763 5.603153 6.378777 4.780627 3.781829 19 O 4.900272 6.728520 7.426191 5.736119 4.394924 16 17 18 19 16 H 0.000000 17 O 4.397257 0.000000 18 S 3.641634 1.407454 0.000000 19 O 3.409204 2.618867 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782357 0.5606732 0.5126128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0348897128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131107901686E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019943 -0.000031114 -0.000018181 2 6 -0.000008467 -0.000000432 0.000033594 3 6 -0.000073045 -0.000003465 0.000105935 4 6 -0.000096083 -0.000001565 0.000056350 5 6 -0.000086519 -0.000035802 0.000022639 6 6 -0.000025387 -0.000041368 -0.000009335 7 1 -0.000022511 0.000000876 0.000017756 8 1 0.000009591 0.000000423 -0.000002764 9 1 0.000002205 0.000002533 0.000002806 10 6 -0.000163864 0.000034750 0.000180756 11 6 -0.000112407 0.000019137 0.000043861 12 1 -0.000009815 -0.000005315 0.000002614 13 1 -0.000000078 -0.000005484 -0.000002172 14 1 -0.000010123 0.000000596 0.000001641 15 1 -0.000010903 0.000003477 0.000004751 16 1 -0.000013397 0.000003816 0.000018688 17 8 0.000386456 0.000059443 -0.000020105 18 16 0.000426812 0.000092857 -0.000283167 19 8 -0.000212408 -0.000093362 -0.000155667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426812 RMS 0.000104587 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035190467 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.04209 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722684 -1.200810 -0.545069 2 6 0 -1.623961 -1.545691 0.153503 3 6 0 -0.810357 -0.551382 0.874744 4 6 0 -1.211866 0.874593 0.745267 5 6 0 -2.441041 1.161045 -0.014431 6 6 0 -3.150002 0.191116 -0.623082 7 1 0 0.862517 -0.273240 2.184132 8 1 0 -3.327705 -1.938878 -1.069658 9 1 0 -1.296412 -2.582791 0.225030 10 6 0 0.241209 -0.946692 1.611911 11 6 0 -0.499003 1.881395 1.277335 12 1 0 -2.745991 2.206804 -0.064236 13 1 0 -4.055856 0.405498 -1.187256 14 1 0 -0.776230 2.921354 1.181870 15 1 0 0.418769 1.742770 1.830872 16 1 0 0.544563 -1.978475 1.713700 17 8 0 2.042050 1.278916 -0.868080 18 16 0 2.305218 -0.103234 -0.900175 19 8 0 3.170068 -1.001905 -0.246887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468729 1.473361 0.000000 4 C 2.873123 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.600282 3.453283 2.142514 2.773250 4.219519 8 H 1.089031 2.133884 3.470286 3.960599 3.392521 9 H 2.130064 1.089945 2.187464 3.497327 3.922221 10 C 3.674479 2.442256 1.343680 2.485875 3.779154 11 C 4.214961 3.778022 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497993 2.187150 1.090453 13 H 2.184028 3.393949 3.962415 3.470300 2.134010 14 H 4.874755 4.661618 3.486458 2.137670 2.702114 15 H 4.917162 4.219039 2.772736 2.142718 3.452833 16 H 4.047432 2.706292 2.139217 3.487535 4.664424 17 O 5.381084 4.739375 3.810991 3.654358 4.565163 18 S 5.158543 4.316175 3.613583 4.004186 4.990984 19 O 5.903643 4.841356 4.159905 4.868979 6.018050 6 7 8 9 10 6 C 0.000000 7 H 4.918982 0.000000 8 H 2.183548 5.560527 0.000000 9 H 3.442331 3.719286 2.493389 0.000000 10 C 4.217832 1.080277 4.573007 2.639041 0.000000 11 C 3.673748 2.705266 5.301360 4.655337 2.942436 12 H 2.130383 4.922104 4.305339 5.012502 4.655896 13 H 1.088497 6.001445 2.457668 4.305689 5.303633 14 H 4.043123 3.727660 5.933065 5.610859 4.022673 15 H 4.600614 2.094278 6.000306 4.922505 2.704196 16 H 4.880316 1.797284 4.768973 2.443466 1.080260 17 O 5.310436 3.621668 6.263313 5.220440 3.787706 18 S 5.470178 3.409287 5.926899 4.515089 3.358889 19 O 6.442679 3.430102 6.616338 4.761445 3.469351 11 12 13 14 15 11 C 0.000000 12 H 2.637169 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437893 4.764267 0.000000 15 H 1.080706 3.717859 5.560546 1.799524 0.000000 16 H 4.022193 5.612964 5.938243 5.102515 3.725214 17 O 3.379754 4.942922 6.168403 3.852609 3.183480 18 S 4.067426 5.616920 6.387839 4.793575 3.798031 19 O 4.909048 6.732677 7.421527 5.745135 4.406809 16 17 18 19 16 H 0.000000 17 O 4.417991 0.000000 18 S 3.667257 1.407347 0.000000 19 O 3.419191 2.619246 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704967 0.5581890 0.5108137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7687776216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583892099E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018642 -0.000030707 -0.000014933 2 6 -0.000008418 -0.000001499 0.000033389 3 6 -0.000067175 -0.000004947 0.000100940 4 6 -0.000088182 -0.000002523 0.000050516 5 6 -0.000080098 -0.000034787 0.000019830 6 6 -0.000023699 -0.000040321 -0.000008229 7 1 -0.000021682 0.000000582 0.000016387 8 1 0.000009032 0.000000346 -0.000002236 9 1 0.000001994 0.000002321 0.000002876 10 6 -0.000157012 0.000032439 0.000169655 11 6 -0.000101226 0.000017217 0.000034388 12 1 -0.000009061 -0.000005097 0.000002260 13 1 -0.000000065 -0.000005302 -0.000001923 14 1 -0.000008991 0.000000376 0.000000779 15 1 -0.000009809 0.000003224 0.000003785 16 1 -0.000013018 0.000003673 0.000017703 17 8 0.000372775 0.000052160 -0.000011202 18 16 0.000399334 0.000092830 -0.000255393 19 8 -0.000213342 -0.000079985 -0.000158592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399334 RMS 0.000098952 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038039286 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.31141 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721713 -1.203005 -0.546235 2 6 0 -1.624632 -1.546265 0.155697 3 6 0 -0.815859 -0.550990 0.881045 4 6 0 -1.217845 0.874586 0.748656 5 6 0 -2.446349 1.159027 -0.012921 6 6 0 -3.151931 0.188069 -0.623849 7 1 0 0.849282 -0.270691 2.199655 8 1 0 -3.323272 -1.941746 -1.073814 9 1 0 -1.294960 -2.582704 0.227133 10 6 0 0.231507 -0.945093 1.624736 11 6 0 -0.505851 1.882623 1.279498 12 1 0 -2.753537 2.204134 -0.062306 13 1 0 -4.057157 0.400938 -1.189608 14 1 0 -0.783554 2.922268 1.182227 15 1 0 0.411548 1.745344 1.833971 16 1 0 0.535349 -1.976543 1.728452 17 8 0 2.060826 1.284195 -0.868650 18 16 0 2.313727 -0.099581 -0.908148 19 8 0 3.163035 -1.010891 -0.252192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525390 1.487073 0.000000 5 C 2.437097 2.832358 2.526228 1.473135 0.000000 6 C 1.458149 2.438903 2.875439 2.468961 1.346788 7 H 4.600122 3.453274 2.142427 2.773098 4.219095 8 H 1.089013 2.133888 3.470273 3.960548 3.392533 9 H 2.130092 1.089951 2.187465 3.497254 3.922228 10 C 3.674390 2.442281 1.343640 2.485833 3.778908 11 C 4.214789 3.777813 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497887 2.187169 1.090437 13 H 2.184027 3.393910 3.962295 3.470289 2.134009 14 H 4.874620 4.661433 3.486441 2.137661 2.702274 15 H 4.916856 4.218687 2.772678 2.142674 3.452876 16 H 4.047347 2.706329 2.139174 3.487496 4.664193 17 O 5.400258 4.758507 3.834665 3.678741 4.589397 18 S 5.167609 4.328433 3.633083 4.020696 5.004383 19 O 5.895221 4.834745 4.162612 4.873277 6.019217 6 7 8 9 10 6 C 0.000000 7 H 4.918571 0.000000 8 H 2.183561 5.560416 0.000000 9 H 3.442339 3.719411 2.493460 0.000000 10 C 4.217564 1.080275 4.572957 2.639160 0.000000 11 C 3.673688 2.705520 5.301107 4.655031 2.942595 12 H 2.130391 4.921537 4.305353 5.012489 4.655558 13 H 1.088499 6.000944 2.457674 4.305695 5.303298 14 H 4.043138 3.727774 5.932833 5.610566 4.022765 15 H 4.600475 2.095169 5.999894 4.922001 2.704560 16 H 4.880052 1.797364 4.768948 2.443649 1.080263 17 O 5.332378 3.646918 6.279912 5.235928 3.812232 18 S 5.480602 3.439814 5.932687 4.525194 3.386153 19 O 6.438512 3.451508 6.604069 4.751218 3.481530 11 12 13 14 15 11 C 0.000000 12 H 2.637404 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438321 4.764366 0.000000 15 H 1.080698 3.718080 5.560467 1.799497 0.000000 16 H 4.022291 5.612633 5.937896 5.102570 3.725440 17 O 3.400071 4.967350 6.189739 3.870384 3.199521 18 S 4.082272 5.630250 6.396711 4.805662 3.813299 19 O 4.917237 6.736339 7.416413 5.753508 4.418098 16 17 18 19 16 H 0.000000 17 O 4.438968 0.000000 18 S 3.692868 1.407251 0.000000 19 O 3.429311 2.619600 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629688 0.5557743 0.5090385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5087764720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132033292406E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017318 -0.000030320 -0.000011760 2 6 -0.000008092 -0.000002399 0.000032908 3 6 -0.000061317 -0.000005835 0.000095382 4 6 -0.000080724 -0.000003097 0.000044931 5 6 -0.000074175 -0.000033747 0.000017210 6 6 -0.000022286 -0.000039418 -0.000007023 7 1 -0.000020699 0.000000386 0.000014963 8 1 0.000008457 0.000000237 -0.000001725 9 1 0.000001823 0.000002142 0.000002910 10 6 -0.000148962 0.000030708 0.000157768 11 6 -0.000091260 0.000015601 0.000025900 12 1 -0.000008364 -0.000004898 0.000001928 13 1 -0.000000081 -0.000005151 -0.000001664 14 1 -0.000008010 0.000000161 0.000000049 15 1 -0.000008838 0.000003011 0.000002910 16 1 -0.000012497 0.000003598 0.000016613 17 8 0.000359995 0.000043626 -0.000002840 18 16 0.000371326 0.000092514 -0.000227147 19 8 -0.000213613 -0.000067119 -0.000161314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371326 RMS 0.000093417 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041208748 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.58073 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720777 -1.205304 -0.547235 2 6 0 -1.625302 -1.546918 0.157988 3 6 0 -0.821292 -0.550644 0.887267 4 6 0 -1.223673 0.874534 0.751826 5 6 0 -2.451570 1.156935 -0.011524 6 6 0 -3.153861 0.184918 -0.624554 7 1 0 0.836109 -0.268140 2.214993 8 1 0 -3.318933 -1.944737 -1.077670 9 1 0 -1.293527 -2.582694 0.229408 10 6 0 0.221869 -0.943507 1.637429 11 6 0 -0.512400 1.883829 1.281194 12 1 0 -2.760966 2.201391 -0.060564 13 1 0 -4.058503 0.396247 -1.191827 14 1 0 -0.790511 2.923163 1.181993 15 1 0 0.404688 1.747917 1.836502 16 1 0 0.526142 -1.974631 1.743162 17 8 0 2.080007 1.289622 -0.868787 18 16 0 2.321982 -0.095784 -0.915853 19 8 0 3.155584 -1.019919 -0.257891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873083 2.525347 1.487074 0.000000 5 C 2.437135 2.832361 2.526155 1.473154 0.000000 6 C 1.458169 2.438877 2.875332 2.468930 1.346787 7 H 4.599959 3.453271 2.142345 2.772952 4.218655 8 H 1.088997 2.133893 3.470257 3.960487 3.392544 9 H 2.130123 1.089958 2.187466 3.497174 3.922236 10 C 3.674298 2.442312 1.343603 2.485791 3.778648 11 C 4.214596 3.777587 2.485408 1.343434 2.441285 12 H 3.441516 3.922666 3.497773 2.187188 1.090421 13 H 2.184027 3.393871 3.962167 3.470275 2.134009 14 H 4.874464 4.661232 3.486424 2.137652 2.702437 15 H 4.916528 4.218318 2.772627 2.142634 3.452922 16 H 4.047254 2.706367 2.139129 3.487455 4.663946 17 O 5.419925 4.778027 3.858477 3.703105 4.613860 18 S 5.176518 4.340504 3.652166 4.036625 5.017362 19 O 5.886400 4.827789 4.164991 4.877127 6.019931 6 7 8 9 10 6 C 0.000000 7 H 4.918145 0.000000 8 H 2.183574 5.560304 0.000000 9 H 3.442350 3.719550 2.493534 0.000000 10 C 4.217282 1.080274 4.572910 2.639296 0.000000 11 C 3.673621 2.705814 5.300829 4.654701 2.942768 12 H 2.130402 4.920944 4.305370 5.012477 4.655197 13 H 1.088502 6.000422 2.457683 4.305704 5.302944 14 H 4.043145 3.727922 5.932576 5.610250 4.022869 15 H 4.600330 2.096155 5.999454 4.921471 2.704962 16 H 4.879770 1.797447 4.768919 2.443847 1.080268 17 O 5.354755 3.672003 6.297084 5.251818 3.836752 18 S 5.490766 3.469830 5.938412 4.535223 3.412970 19 O 6.433908 3.472793 6.591410 4.740708 3.493532 11 12 13 14 15 11 C 0.000000 12 H 2.637651 0.000000 13 H 4.572043 2.494374 0.000000 14 H 1.080464 2.438769 4.764462 0.000000 15 H 1.080690 3.718314 5.560384 1.799468 0.000000 16 H 4.022400 5.612278 5.937524 5.102634 3.725699 17 O 3.419953 4.991950 6.211585 3.887677 3.214859 18 S 4.096292 5.643127 6.405377 4.816909 3.827625 19 O 4.924900 6.739535 7.410858 5.761322 4.428863 16 17 18 19 16 H 0.000000 17 O 4.460059 0.000000 18 S 3.718262 1.407166 0.000000 19 O 3.439427 2.619931 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556808 0.5534332 0.5072870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2552571297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456549543E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015983 -0.000029931 -0.000008687 2 6 -0.000007511 -0.000003139 0.000032172 3 6 -0.000055536 -0.000006179 0.000089317 4 6 -0.000073701 -0.000003327 0.000039601 5 6 -0.000068711 -0.000032676 0.000014774 6 6 -0.000021125 -0.000038636 -0.000005737 7 1 -0.000019583 0.000000277 0.000013523 8 1 0.000007867 0.000000100 -0.000001238 9 1 0.000001689 0.000001996 0.000002914 10 6 -0.000139860 0.000029473 0.000145349 11 6 -0.000082396 0.000014275 0.000018299 12 1 -0.000007724 -0.000004719 0.000001618 13 1 -0.000000118 -0.000005029 -0.000001397 14 1 -0.000007162 -0.000000040 -0.000000571 15 1 -0.000007983 0.000002838 0.000002119 16 1 -0.000011848 0.000003575 0.000015444 17 8 0.000347878 0.000033657 0.000005140 18 16 0.000343101 0.000092182 -0.000198857 19 8 -0.000213260 -0.000054695 -0.000163781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347878 RMS 0.000088040 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044769010 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.85004 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719880 -1.207717 -0.548053 2 6 0 -1.625949 -1.547643 0.160368 3 6 0 -0.826624 -0.550324 0.893370 4 6 0 -1.229357 0.874452 0.754763 5 6 0 -2.456724 1.154765 -0.010242 6 6 0 -3.155809 0.181646 -0.625182 7 1 0 0.823086 -0.265530 2.230032 8 1 0 -3.314697 -1.947877 -1.081189 9 1 0 -1.292081 -2.582750 0.231845 10 6 0 0.212369 -0.941891 1.649905 11 6 0 -0.518684 1.885035 1.282430 12 1 0 -2.768306 2.198566 -0.059016 13 1 0 -4.059923 0.391395 -1.193886 14 1 0 -0.797162 2.924057 1.181198 15 1 0 0.398158 1.750525 1.838471 16 1 0 0.517041 -1.972688 1.757730 17 8 0 2.099644 1.295182 -0.868449 18 16 0 2.329942 -0.091853 -0.923251 19 8 0 3.147701 -1.029016 -0.264015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873050 2.525299 1.487074 0.000000 5 C 2.437173 2.832367 2.526078 1.473173 0.000000 6 C 1.458189 2.438852 2.875219 2.468895 1.346785 7 H 4.599791 3.453273 2.142268 2.772814 4.218200 8 H 1.088980 2.133898 3.470238 3.960417 3.392556 9 H 2.130156 1.089965 2.187469 3.497087 3.922246 10 C 3.674203 2.442349 1.343568 2.485750 3.778374 11 C 4.214386 3.777345 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497651 2.187208 1.090405 13 H 2.184027 3.393833 3.962032 3.470257 2.134009 14 H 4.874291 4.661017 3.486406 2.137643 2.702604 15 H 4.916183 4.217932 2.772582 2.142599 3.452972 16 H 4.047156 2.706406 2.139082 3.487413 4.663685 17 O 5.440126 4.797933 3.882388 3.727475 4.638612 18 S 5.185232 4.352313 3.670724 4.051923 5.029891 19 O 5.877169 4.820458 4.167006 4.880546 6.020206 6 7 8 9 10 6 C 0.000000 7 H 4.917704 0.000000 8 H 2.183589 5.560191 0.000000 9 H 3.442363 3.719702 2.493611 0.000000 10 C 4.216987 1.080271 4.572863 2.639447 0.000000 11 C 3.673546 2.706146 5.300528 4.654349 2.942955 12 H 2.130415 4.920326 4.305389 5.012467 4.654815 13 H 1.088504 5.999878 2.457693 4.305717 5.302573 14 H 4.043147 3.728099 5.932294 5.609913 4.022983 15 H 4.600179 2.097227 5.998990 4.920917 2.705398 16 H 4.879472 1.797532 4.768888 2.444058 1.080275 17 O 5.377631 3.696756 6.314885 5.268092 3.861140 18 S 5.500646 3.499138 5.944049 4.545091 3.439158 19 O 6.428871 3.493853 6.578348 4.729865 3.505260 11 12 13 14 15 11 C 0.000000 12 H 2.637912 0.000000 13 H 4.572032 2.494408 0.000000 14 H 1.080447 2.439236 4.764557 0.000000 15 H 1.080682 3.718560 5.560298 1.799437 0.000000 16 H 4.022519 5.611901 5.937131 5.102708 3.725985 17 O 3.439454 5.016794 6.234020 3.904583 3.229520 18 S 4.109475 5.655533 6.413825 4.827338 3.840996 19 O 4.932095 6.742288 7.404868 5.768654 4.439175 16 17 18 19 16 H 0.000000 17 O 4.481118 0.000000 18 S 3.743234 1.407092 0.000000 19 O 3.449397 2.620241 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486631 0.5511706 0.5055597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0087006559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132854277353E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014655 -0.000029520 -0.000005764 2 6 -0.000006695 -0.000003724 0.000031208 3 6 -0.000049900 -0.000006053 0.000082885 4 6 -0.000067107 -0.000003256 0.000034514 5 6 -0.000063685 -0.000031585 0.000012528 6 6 -0.000020175 -0.000037954 -0.000004401 7 1 -0.000018354 0.000000242 0.000012086 8 1 0.000007268 -0.000000060 -0.000000783 9 1 0.000001587 0.000001884 0.000002886 10 6 -0.000129933 0.000028659 0.000132686 11 6 -0.000074527 0.000013229 0.000011494 12 1 -0.000007139 -0.000004558 0.000001335 13 1 -0.000000175 -0.000004930 -0.000001122 14 1 -0.000006436 -0.000000218 -0.000001093 15 1 -0.000007230 0.000002701 0.000001402 16 1 -0.000011088 0.000003597 0.000014222 17 8 0.000336208 0.000022113 0.000012864 18 16 0.000315128 0.000092008 -0.000170938 19 8 -0.000212400 -0.000042573 -0.000166010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336208 RMS 0.000082904 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048840880 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.11935 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766707 -1.137115 -0.432147 2 6 0 -1.612296 -1.553221 0.144103 3 6 0 -0.632349 -0.604087 0.661438 4 6 0 -0.931581 0.813340 0.528744 5 6 0 -2.175045 1.198128 -0.124439 6 6 0 -3.057727 0.272322 -0.573619 7 1 0 1.197630 -0.471027 1.810860 8 1 0 -3.505338 -1.847402 -0.804289 9 1 0 -1.384466 -2.612415 0.255809 10 6 0 0.594697 -1.039387 1.109430 11 6 0 0.011879 1.761172 0.853785 12 1 0 -2.372494 2.265602 -0.228696 13 1 0 -3.994801 0.555636 -1.047429 14 1 0 -0.093255 2.798885 0.557689 15 1 0 0.818560 1.591585 1.558930 16 1 0 0.849632 -2.091543 1.129721 17 8 0 1.399184 1.190510 -0.523119 18 16 0 1.930245 -0.169372 -0.579481 19 8 0 3.206438 -0.647178 -0.148232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355681 0.000000 3 C 2.456732 1.459036 0.000000 4 C 2.845219 2.492374 1.454733 0.000000 5 C 2.428602 2.821120 2.499099 1.456336 0.000000 6 C 1.446105 2.436596 2.859356 2.455280 1.355731 7 H 4.603338 3.441643 2.165109 2.797670 4.231595 8 H 1.090217 2.137662 3.456625 3.934558 3.392215 9 H 2.135506 1.089164 2.182566 3.466323 3.910223 10 C 3.699330 2.463067 1.376889 2.469679 3.768339 11 C 4.215949 3.758562 2.458959 1.376283 2.461012 12 H 3.431513 3.911558 3.472112 2.181516 1.090576 13 H 2.179953 3.397551 3.946045 3.454570 2.139210 14 H 4.859960 4.628106 3.446971 2.155462 2.713222 15 H 4.925884 4.219076 2.780577 2.174843 3.456908 16 H 4.053181 2.705980 2.151298 3.460092 4.641501 17 O 4.772920 4.128227 2.958189 2.584790 3.596404 18 S 4.797874 3.871461 2.880233 3.222410 4.350922 19 O 5.999925 4.911880 3.923481 4.440113 5.689119 6 7 8 9 10 6 C 0.000000 7 H 4.934204 0.000000 8 H 2.178713 5.554396 0.000000 9 H 3.436489 3.697424 2.491416 0.000000 10 C 4.230063 1.085618 4.596248 2.668365 0.000000 11 C 3.698194 2.702722 5.304887 4.629861 2.871961 12 H 2.135809 4.939100 4.304816 5.000599 4.638723 13 H 1.087599 6.015413 2.464402 4.306835 5.315979 14 H 4.056041 3.732177 5.923282 5.571402 3.938277 15 H 4.616690 2.112234 6.008954 4.921897 2.678466 16 H 4.874082 1.791961 4.771348 2.454836 1.082791 17 O 4.550788 2.872071 5.776011 4.776785 2.878343 18 S 5.007493 2.518223 5.693143 4.201604 2.322290 19 O 6.345564 2.811473 6.849736 5.010169 2.925189 11 12 13 14 15 11 C 0.000000 12 H 2.666730 0.000000 13 H 4.595805 2.495233 0.000000 14 H 1.084239 2.469356 4.778141 0.000000 15 H 1.084769 3.719238 5.570884 1.814239 0.000000 16 H 3.952389 5.586780 5.934313 5.013237 3.708183 17 O 2.036206 3.932946 5.456468 2.445893 2.198389 18 S 3.075935 4.956380 5.987552 3.768057 2.984898 19 O 4.124244 6.294064 7.356165 4.823033 3.691670 16 17 18 19 16 H 0.000000 17 O 3.715611 0.000000 18 S 2.789953 1.460987 0.000000 19 O 3.045305 2.604574 1.429315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254811 0.6935095 0.5933591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6718430179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.021080 -0.003764 -0.018001 Rot= 0.999996 -0.000245 -0.001394 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392782838259E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.64D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163211 0.000285511 0.000021433 2 6 0.000271654 0.000152469 0.000263197 3 6 -0.000458693 0.000347696 -0.000535873 4 6 -0.000257258 -0.000773116 -0.000502934 5 6 0.000489430 0.000000390 0.000218618 6 6 -0.000017890 -0.000260182 0.000086337 7 1 -0.000118399 -0.000118154 0.000042370 8 1 0.000005417 0.000003319 0.000008680 9 1 0.000004066 0.000008856 0.000009872 10 6 0.001720479 0.000541382 -0.001643298 11 6 0.002650162 -0.000546943 -0.001947944 12 1 0.000025516 -0.000005911 0.000006236 13 1 0.000006228 0.000011870 0.000018467 14 1 0.000150061 -0.000071565 -0.000169086 15 1 -0.000189825 0.000057156 0.000060044 16 1 0.000047266 0.000021952 -0.000088368 17 8 -0.002313472 0.001070036 0.002097512 18 16 -0.001722624 -0.001102694 0.001869049 19 8 -0.000128906 0.000377928 0.000185689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650162 RMS 0.000818127 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 = 0.000005429 at pt 33 Maximum DWI gradient std dev = 0.082106917 at pt 38 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.26925 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767294 -1.135690 -0.431754 2 6 0 -1.611234 -1.552094 0.145551 3 6 0 -0.633496 -0.602376 0.658274 4 6 0 -0.931285 0.809557 0.525549 5 6 0 -2.172389 1.197644 -0.123253 6 6 0 -3.057595 0.271324 -0.572823 7 1 0 1.193225 -0.474981 1.817379 8 1 0 -3.504842 -1.847364 -0.803561 9 1 0 -1.384003 -2.611333 0.256966 10 6 0 0.605606 -1.034820 1.095928 11 6 0 0.029333 1.755511 0.838092 12 1 0 -2.370187 2.264961 -0.227583 13 1 0 -3.994377 0.556857 -1.045714 14 1 0 -0.075373 2.792079 0.536030 15 1 0 0.814915 1.590921 1.568788 16 1 0 0.855461 -2.088366 1.118991 17 8 0 1.386300 1.195060 -0.510685 18 16 0 1.924823 -0.171680 -0.573977 19 8 0 3.205851 -0.645130 -0.147151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357626 0.000000 3 C 2.454726 1.456304 0.000000 4 C 2.841012 2.486790 1.449086 0.000000 5 C 2.427660 2.819256 2.493802 1.453236 0.000000 6 C 1.443560 2.435749 2.855732 2.453020 1.357855 7 H 4.602265 3.438047 2.167178 2.798643 4.229785 8 H 1.090274 2.138633 3.454213 3.930517 3.392687 9 H 2.136668 1.089052 2.181792 3.461153 3.908250 10 C 3.704111 2.466813 1.383445 2.467609 3.766636 11 C 4.218137 3.756504 2.455872 1.383943 2.466369 12 H 3.429841 3.909622 3.467342 2.180790 1.090493 13 H 2.178852 3.397963 3.942451 3.451848 2.140369 14 H 4.859055 4.624195 3.442204 2.159419 2.715576 15 H 4.926337 4.217860 2.781632 2.179011 3.455670 16 H 4.054227 2.705505 2.153467 3.455806 4.637769 17 O 4.763504 4.118581 2.945644 2.567799 3.579717 18 S 4.792234 3.863543 2.872097 3.213898 4.343425 19 O 6.000009 4.910455 3.923152 4.436726 5.685231 6 7 8 9 10 6 C 0.000000 7 H 4.933508 0.000000 8 H 2.177639 5.551990 0.000000 9 H 3.434992 3.693371 2.491249 0.000000 10 C 4.231994 1.085914 4.600442 2.673535 0.000000 11 C 3.704405 2.699767 5.307177 4.626506 2.860860 12 H 2.136892 4.938324 4.304696 4.998558 4.636332 13 H 1.087527 6.014416 2.465474 4.306791 5.317885 14 H 4.059238 3.731605 5.922854 5.566620 3.927133 15 H 4.617809 2.114915 6.009172 4.920879 2.676177 16 H 4.872615 1.790207 4.771429 2.455969 1.083013 17 O 4.539312 2.871619 5.767616 4.769958 2.857106 18 S 5.002074 2.519090 5.686993 4.194128 2.296504 19 O 6.344433 2.817622 6.849061 5.009593 2.908329 11 12 13 14 15 11 C 0.000000 12 H 2.674490 0.000000 13 H 4.601710 2.494985 0.000000 14 H 1.084747 2.475304 4.780871 0.000000 15 H 1.085425 3.718353 5.570834 1.817136 0.000000 16 H 3.941673 5.582967 5.933303 5.002503 3.706900 17 O 1.993656 3.916124 5.444745 2.404697 2.192576 18 S 3.049736 4.950183 5.982494 3.743897 2.988327 19 O 4.101713 6.290254 7.354962 4.800789 3.696071 16 17 18 19 16 H 0.000000 17 O 3.703852 0.000000 18 S 2.771888 1.470371 0.000000 19 O 3.034860 2.613278 1.430863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0386331 0.6958946 0.5946107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9881679574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000203 -0.000076 -0.000119 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465408519170E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.24D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320437 0.000589911 0.000060264 2 6 0.000517405 0.000380667 0.000578166 3 6 -0.000810274 0.000667045 -0.001179365 4 6 -0.000324056 -0.001538956 -0.001151229 5 6 0.001008894 -0.000077837 0.000505137 6 6 -0.000020533 -0.000518805 0.000223557 7 1 -0.000220704 -0.000200435 0.000139701 8 1 0.000016360 0.000003504 0.000015833 9 1 0.000012068 0.000025716 0.000026078 10 6 0.003915020 0.001444161 -0.004138473 11 6 0.006198060 -0.001636433 -0.004946331 12 1 0.000060200 -0.000016320 0.000024721 13 1 0.000012255 0.000031077 0.000040183 14 1 0.000428000 -0.000161004 -0.000505571 15 1 -0.000299079 0.000064650 0.000185695 16 1 0.000135244 0.000073255 -0.000246881 17 8 -0.005725930 0.002469448 0.005321145 18 16 -0.004340037 -0.002422648 0.004584905 19 8 -0.000242455 0.000823003 0.000462465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006198060 RMS 0.001981766 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 = 0.000005314 at pt 68 Maximum DWI gradient std dev = 0.037964739 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.53845 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768069 -1.134109 -0.431514 2 6 0 -1.610044 -1.550921 0.147137 3 6 0 -0.635285 -0.600549 0.654984 4 6 0 -0.931625 0.805444 0.522305 5 6 0 -2.169739 1.197207 -0.121811 6 6 0 -3.057590 0.270005 -0.572120 7 1 0 1.187438 -0.479768 1.825357 8 1 0 -3.504214 -1.847412 -0.803133 9 1 0 -1.383491 -2.610253 0.257885 10 6 0 0.616738 -1.030222 1.083023 11 6 0 0.047357 1.750021 0.822506 12 1 0 -2.368057 2.264285 -0.226589 13 1 0 -3.993867 0.558021 -1.044380 14 1 0 -0.059426 2.785944 0.516733 15 1 0 0.809666 1.591429 1.579691 16 1 0 0.860298 -2.085415 1.109919 17 8 0 1.373187 1.200674 -0.498428 18 16 0 1.919828 -0.174325 -0.568818 19 8 0 3.205518 -0.643446 -0.146056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359996 0.000000 3 C 2.452332 1.453021 0.000000 4 C 2.836224 2.480617 1.442996 0.000000 5 C 2.426716 2.817410 2.487948 1.449582 0.000000 6 C 1.440531 2.434849 2.851527 2.450344 1.360427 7 H 4.600833 3.433613 2.169489 2.800025 4.227806 8 H 1.090326 2.139812 3.451307 3.925894 3.393335 9 H 2.138066 1.088933 2.180920 3.455588 3.906290 10 C 3.709654 2.470945 1.391186 2.466070 3.765304 11 C 4.221066 3.754907 2.453415 1.393109 2.472418 12 H 3.427986 3.907691 3.462216 2.179999 1.090396 13 H 2.177497 3.398523 3.938299 3.448630 2.141761 14 H 4.858265 4.620543 3.437887 2.164057 2.717581 15 H 4.926834 4.216820 2.783475 2.183559 3.453603 16 H 4.055372 2.704667 2.156052 3.451572 4.633992 17 O 4.754544 4.109464 2.934063 2.551521 3.562889 18 S 4.787110 3.855854 2.864955 3.206444 4.336528 19 O 6.000498 4.909084 3.923681 4.434179 5.681723 6 7 8 9 10 6 C 0.000000 7 H 4.932577 0.000000 8 H 2.176303 5.548964 0.000000 9 H 3.433278 3.688579 2.491014 0.000000 10 C 4.234474 1.086167 4.605174 2.679229 0.000000 11 C 3.711621 2.697676 5.310168 4.623648 2.849880 12 H 2.138224 4.937798 4.304568 4.996519 4.634421 13 H 1.087473 6.013179 2.466590 4.306729 5.320342 14 H 4.062578 3.732565 5.922550 5.562293 3.916760 15 H 4.618671 2.119651 6.009412 4.920492 2.675248 16 H 4.871047 1.788009 4.771307 2.456828 1.083272 17 O 4.528063 2.873737 5.759575 4.763869 2.837270 18 S 4.997212 2.522254 5.681052 4.186777 2.271383 19 O 6.343693 2.825935 6.848487 5.009042 2.891714 11 12 13 14 15 11 C 0.000000 12 H 2.683150 0.000000 13 H 4.608430 2.494670 0.000000 14 H 1.085374 2.480813 4.783361 0.000000 15 H 1.086091 3.716625 5.570243 1.819909 0.000000 16 H 3.931164 5.579285 5.932257 4.992786 3.707079 17 O 1.950507 3.898983 5.432894 2.365590 2.188338 18 S 3.024077 4.944684 5.977816 3.722777 2.994401 19 O 4.079311 6.286980 7.354023 4.781199 3.703103 16 17 18 19 16 H 0.000000 17 O 3.694350 0.000000 18 S 2.755545 1.481349 0.000000 19 O 3.026021 2.623429 1.432411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509624 0.6981110 0.5957380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2761781713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612400817556E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594267 0.001043279 0.000068246 2 6 0.000868316 0.000712453 0.001045337 3 6 -0.001433353 0.001088505 -0.002079607 4 6 -0.000585208 -0.002616747 -0.002024051 5 6 0.001685139 -0.000183137 0.000988751 6 6 -0.000064239 -0.000969083 0.000378090 7 1 -0.000387295 -0.000324916 0.000335543 8 1 0.000036037 0.000000323 0.000015900 9 1 0.000025383 0.000049500 0.000039386 10 6 0.006888978 0.002719083 -0.007343614 11 6 0.011190277 -0.003117794 -0.009085528 12 1 0.000103160 -0.000033152 0.000045447 13 1 0.000024940 0.000056220 0.000055787 14 1 0.000735770 -0.000278835 -0.000872168 15 1 -0.000467776 0.000105034 0.000416365 16 1 0.000222630 0.000137322 -0.000415267 17 8 -0.010497510 0.004951166 0.009646530 18 16 -0.007516578 -0.004579031 0.007919690 19 8 -0.000234403 0.001239811 0.000865163 ------------------------------------------------------------------- Cartesian Forces: Max 0.011190277 RMS 0.003570279 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 = 0.000005506 at pt 68 Maximum DWI gradient std dev = 0.016110458 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.80771 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769020 -1.132404 -0.431398 2 6 0 -1.608734 -1.549729 0.148840 3 6 0 -0.637574 -0.598763 0.651578 4 6 0 -0.932494 0.801180 0.518994 5 6 0 -2.167098 1.196838 -0.120140 6 6 0 -3.057693 0.268410 -0.571493 7 1 0 1.180624 -0.485162 1.834174 8 1 0 -3.503479 -1.847532 -0.802946 9 1 0 -1.382967 -2.609216 0.258586 10 6 0 0.627985 -1.025639 1.070723 11 6 0 0.065832 1.744684 0.807023 12 1 0 -2.366088 2.263604 -0.225706 13 1 0 -3.993281 0.559145 -1.043391 14 1 0 -0.045173 2.780447 0.499620 15 1 0 0.803106 1.592941 1.590984 16 1 0 0.864458 -2.082657 1.102027 17 8 0 1.359932 1.207196 -0.486317 18 16 0 1.915191 -0.177261 -0.563963 19 8 0 3.205380 -0.642042 -0.144944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362755 0.000000 3 C 2.449627 1.449218 0.000000 4 C 2.831046 2.474083 1.436801 0.000000 5 C 2.425812 2.815627 2.481769 1.445437 0.000000 6 C 1.437094 2.433925 2.846905 2.447341 1.363399 7 H 4.599068 3.428436 2.171930 2.801720 4.225602 8 H 1.090360 2.141178 3.447967 3.920863 3.394161 9 H 2.139671 1.088819 2.179902 3.449860 3.904401 10 C 3.715832 2.475368 1.399837 2.465109 3.764313 11 C 4.224655 3.753736 2.451670 1.403501 2.479061 12 H 3.426008 3.905814 3.456955 2.179095 1.090289 13 H 2.175934 3.399240 3.933757 3.445004 2.143360 14 H 4.857627 4.617163 3.434107 2.169150 2.719280 15 H 4.927232 4.215819 2.785966 2.188230 3.450645 16 H 4.056666 2.703563 2.158922 3.447531 4.630239 17 O 4.746050 4.100858 2.923410 2.535885 3.546002 18 S 4.782437 3.848351 2.858638 3.199914 4.330152 19 O 6.001331 4.907739 3.924872 4.432347 5.678523 6 7 8 9 10 6 C 0.000000 7 H 4.931372 0.000000 8 H 2.174743 5.545383 0.000000 9 H 3.431394 3.683217 2.490699 0.000000 10 C 4.237411 1.086455 4.610329 2.685370 0.000000 11 C 3.719691 2.696296 5.313755 4.621282 2.839057 12 H 2.139786 4.937406 4.304451 4.994541 4.632960 13 H 1.087447 6.011676 2.467754 4.306668 5.323262 14 H 4.066065 3.734677 5.922393 5.558440 3.907121 15 H 4.619140 2.126070 6.009528 4.920602 2.675501 16 H 4.869440 1.785495 4.771067 2.457555 1.083598 17 O 4.517076 2.877657 5.751902 4.758506 2.818807 18 S 4.992820 2.526945 5.675289 4.179574 2.246963 19 O 6.343260 2.835694 6.847990 5.008547 2.875406 11 12 13 14 15 11 C 0.000000 12 H 2.692590 0.000000 13 H 4.615836 2.494303 0.000000 14 H 1.086105 2.485934 4.785669 0.000000 15 H 1.086827 3.714019 5.569021 1.822312 0.000000 16 H 3.920888 5.575776 5.931236 4.983984 3.708485 17 O 1.906912 3.881641 5.420995 2.328413 2.184956 18 S 2.998933 4.939797 5.973457 3.704359 3.002356 19 O 4.057026 6.284152 7.353284 4.763926 3.712077 16 17 18 19 16 H 0.000000 17 O 3.686661 0.000000 18 S 2.740455 1.493675 0.000000 19 O 3.018315 2.634749 1.433941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0625069 0.7001800 0.5967506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5404820731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855058277193E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000999940 0.001638786 0.000041760 2 6 0.001329274 0.001106140 0.001659142 3 6 -0.002318065 0.001484755 -0.003226175 4 6 -0.001060533 -0.003875771 -0.003132064 5 6 0.002485720 -0.000270849 0.001664741 6 6 -0.000153550 -0.001621435 0.000548585 7 1 -0.000617899 -0.000495100 0.000604417 8 1 0.000063746 -0.000006596 0.000008480 9 1 0.000040586 0.000075724 0.000046696 10 6 0.010496781 0.004240573 -0.010993206 11 6 0.017421550 -0.004884172 -0.014125655 12 1 0.000150568 -0.000053251 0.000064320 13 1 0.000044415 0.000086481 0.000062547 14 1 0.001040723 -0.000402255 -0.001227175 15 1 -0.000710850 0.000195436 0.000710058 16 1 0.000308025 0.000204677 -0.000584519 17 8 -0.016396969 0.008582603 0.014849526 18 16 -0.011019089 -0.007624533 0.011652310 19 8 -0.000104497 0.001618789 0.001376211 ------------------------------------------------------------------- Cartesian Forces: Max 0.017421550 RMS 0.005508330 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 = 0.000003964 at pt 69 Maximum DWI gradient std dev = 0.008335182 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.07700 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770116 -1.130621 -0.431365 2 6 0 -1.607335 -1.548548 0.150636 3 6 0 -0.640128 -0.597188 0.648075 4 6 0 -0.933690 0.796998 0.515597 5 6 0 -2.164484 1.196548 -0.118291 6 6 0 -3.057875 0.266615 -0.570907 7 1 0 1.173132 -0.490977 1.843268 8 1 0 -3.502660 -1.847710 -0.802936 9 1 0 -1.382469 -2.608252 0.259103 10 6 0 0.639219 -1.021103 1.058943 11 6 0 0.084613 1.739416 0.791591 12 1 0 -2.364246 2.262942 -0.224929 13 1 0 -3.992630 0.560252 -1.042683 14 1 0 -0.032308 2.775467 0.484367 15 1 0 0.795510 1.595313 1.602071 16 1 0 0.868234 -2.080062 1.094825 17 8 0 1.346581 1.214485 -0.474291 18 16 0 1.910811 -0.180449 -0.559335 19 8 0 3.205393 -0.640825 -0.143810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365814 0.000000 3 C 2.446751 1.444999 0.000000 4 C 2.825759 2.467505 1.430903 0.000000 5 C 2.424979 2.813945 2.475574 1.440941 0.000000 6 C 1.433368 2.433003 2.842107 2.444169 1.366669 7 H 4.596988 3.422638 2.174322 2.803620 4.223167 8 H 1.090368 2.142675 3.444319 3.915689 3.395138 9 H 2.141425 1.088717 2.178704 3.444259 3.902625 10 C 3.722442 2.479965 1.408988 2.464702 3.763590 11 C 4.228736 3.752894 2.450625 1.414660 2.486167 12 H 3.423977 3.904026 3.451820 2.178041 1.090171 13 H 2.174236 3.400099 3.929071 3.441134 2.145108 14 H 4.857127 4.614020 3.430895 2.174351 2.720727 15 H 4.927400 4.214759 2.788947 2.192685 3.446771 16 H 4.058113 2.702303 2.161864 3.443821 4.626575 17 O 4.737991 4.092738 2.913568 2.520676 3.529113 18 S 4.778104 3.840977 2.852858 3.194067 4.324196 19 O 6.002440 4.906425 3.926451 4.431045 5.675577 6 7 8 9 10 6 C 0.000000 7 H 4.929868 0.000000 8 H 2.173026 5.541313 0.000000 9 H 3.429396 3.677435 2.490293 0.000000 10 C 4.240652 1.086859 4.615738 2.691842 0.000000 11 C 3.728374 2.695469 5.317755 4.619317 2.828344 12 H 2.141529 4.937059 4.304363 4.992665 4.631855 13 H 1.087457 6.009899 2.468973 4.306623 5.326494 14 H 4.069643 3.737560 5.922352 5.555008 3.898080 15 H 4.619075 2.133865 6.009388 4.921090 2.676761 16 H 4.867841 1.782784 4.770765 2.458268 1.084033 17 O 4.506331 2.882666 5.744579 4.753831 2.801610 18 S 4.988771 2.532410 5.669636 4.172501 2.223166 19 O 6.343057 2.846228 6.847554 5.008152 2.859453 11 12 13 14 15 11 C 0.000000 12 H 2.702647 0.000000 13 H 4.623732 2.493895 0.000000 14 H 1.086949 2.490726 4.787819 0.000000 15 H 1.087667 3.710487 5.567079 1.824091 0.000000 16 H 3.910808 5.572464 5.930277 4.975921 3.710925 17 O 1.862947 3.864153 5.409091 2.292820 2.181740 18 S 2.974202 4.935392 5.969328 3.688151 3.011462 19 O 4.034822 6.281665 7.352693 4.748512 3.722358 16 17 18 19 16 H 0.000000 17 O 3.680350 0.000000 18 S 2.726122 1.507126 0.000000 19 O 3.011300 2.646994 1.435462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733651 0.7021373 0.5976660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7875075016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120652062608E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.07D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001487420 0.002276874 0.000004472 2 6 0.001834930 0.001485528 0.002341633 3 6 -0.003220228 0.001656407 -0.004497450 4 6 -0.001586952 -0.004987022 -0.004390617 5 6 0.003298888 -0.000306659 0.002446545 6 6 -0.000271346 -0.002368000 0.000737042 7 1 -0.000870178 -0.000684200 0.000870696 8 1 0.000095276 -0.000016923 -0.000003772 9 1 0.000052039 0.000097782 0.000047790 10 6 0.014230138 0.005800267 -0.014646647 11 6 0.024111196 -0.006785775 -0.019513777 12 1 0.000196255 -0.000071765 0.000079531 13 1 0.000069034 0.000119502 0.000061246 14 1 0.001311627 -0.000513938 -0.001528320 15 1 -0.000993933 0.000326273 0.000982446 16 1 0.000399808 0.000269744 -0.000761271 17 8 -0.022693392 0.012926899 0.020382741 18 16 -0.014565191 -0.011210442 0.015448559 19 8 0.000089448 0.001985450 0.001939155 ------------------------------------------------------------------- Cartesian Forces: Max 0.024111196 RMS 0.007575938 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 = 0.000001725 at pt 25 Maximum DWI gradient std dev = 0.005503459 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.34630 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771312 -1.128820 -0.431367 2 6 0 -1.605898 -1.547406 0.152490 3 6 0 -0.642685 -0.595960 0.644496 4 6 0 -0.934975 0.793121 0.512095 5 6 0 -2.161926 1.196334 -0.116318 6 6 0 -3.058104 0.264711 -0.570325 7 1 0 1.165330 -0.497020 1.852096 8 1 0 -3.501781 -1.847937 -0.803037 9 1 0 -1.382033 -2.607385 0.259485 10 6 0 0.650323 -1.016613 1.047543 11 6 0 0.103555 1.734099 0.776126 12 1 0 -2.362497 2.262318 -0.224230 13 1 0 -3.991923 0.561367 -1.042177 14 1 0 -0.020491 2.770851 0.470594 15 1 0 0.787203 1.598368 1.612407 16 1 0 0.871925 -2.077575 1.087826 17 8 0 1.333175 1.222381 -0.462269 18 16 0 1.906566 -0.183843 -0.554838 19 8 0 3.205497 -0.639698 -0.142652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369048 0.000000 3 C 2.443865 1.440520 0.000000 4 C 2.820659 2.461203 1.425661 0.000000 5 C 2.424243 2.812389 2.469666 1.436278 0.000000 6 C 1.429507 2.432105 2.837393 2.441010 1.370102 7 H 4.594620 3.416384 2.176466 2.805592 4.220514 8 H 1.090345 2.144230 3.440528 3.910659 3.396231 9 H 2.143251 1.088632 2.177315 3.439057 3.900992 10 C 3.729256 2.484631 1.418190 2.464754 3.763038 11 C 4.233108 3.752255 2.450178 1.426076 2.493602 12 H 3.421967 3.902353 3.447056 2.176817 1.090044 13 H 2.172489 3.401068 3.924495 3.437208 2.146924 14 H 4.856747 4.611079 3.428233 2.179316 2.722006 15 H 4.927230 4.213571 2.792222 2.196589 3.442017 16 H 4.059712 2.701026 2.164664 3.440530 4.623062 17 O 4.730319 4.085070 2.904361 2.505624 3.512277 18 S 4.773969 3.833669 2.847266 3.188598 4.318544 19 O 6.003737 4.905157 3.928107 4.430031 5.672825 6 7 8 9 10 6 C 0.000000 7 H 4.928058 0.000000 8 H 2.171241 5.536844 0.000000 9 H 3.427351 3.671391 2.489788 0.000000 10 C 4.244022 1.087436 4.621224 2.698529 0.000000 11 C 3.737394 2.694990 5.321953 4.617615 2.817630 12 H 2.143381 4.936663 4.304321 4.990921 4.630970 13 H 1.087504 6.007849 2.470257 4.306603 5.329858 14 H 4.073247 3.740815 5.922391 5.551917 3.889440 15 H 4.618370 2.142681 6.008891 4.921823 2.678794 16 H 4.866303 1.779986 4.770472 2.459101 1.084606 17 O 4.495791 2.888044 5.737576 4.749778 2.785483 18 S 4.984917 2.537881 5.664012 4.165521 2.199836 19 O 6.342993 2.856862 6.847155 5.007888 2.843861 11 12 13 14 15 11 C 0.000000 12 H 2.713142 0.000000 13 H 4.631896 2.493451 0.000000 14 H 1.087930 2.495272 4.789840 0.000000 15 H 1.088652 3.706032 5.564371 1.825054 0.000000 16 H 3.900821 5.569349 5.929413 4.968361 3.714151 17 O 1.818638 3.846573 5.397212 2.258407 2.178012 18 S 2.949714 4.931319 5.965317 3.673591 3.020960 19 O 4.012619 6.279404 7.352180 4.734439 3.733272 16 17 18 19 16 H 0.000000 17 O 3.674950 0.000000 18 S 2.712019 1.521451 0.000000 19 O 3.004517 2.659903 1.436984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0837009 0.7040269 0.5985084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0252012157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166519765769E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001957830 0.002811633 -0.000002056 2 6 0.002270095 0.001763326 0.002969769 3 6 -0.003791110 0.001470558 -0.005710944 4 6 -0.001889020 -0.005609607 -0.005647284 5 6 0.003972574 -0.000282343 0.003194404 6 6 -0.000383966 -0.003028119 0.000948045 7 1 -0.001085725 -0.000853862 0.001051767 8 1 0.000124474 -0.000029312 -0.000016139 9 1 0.000054398 0.000110032 0.000045320 10 6 0.017447265 0.007180962 -0.017861930 11 6 0.030179177 -0.008657864 -0.024534435 12 1 0.000233748 -0.000083945 0.000091691 13 1 0.000095421 0.000151859 0.000055952 14 1 0.001520467 -0.000601973 -0.001744245 15 1 -0.001258969 0.000469611 0.001144730 16 1 0.000504941 0.000328803 -0.000950085 17 8 -0.028408802 0.017252131 0.025519991 18 16 -0.017888813 -0.014772216 0.018966081 19 8 0.000261677 0.002380327 0.002479369 ------------------------------------------------------------------- Cartesian Forces: Max 0.030179177 RMS 0.009480285 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 = 0.000004975 at pt 27 Maximum DWI gradient std dev = 0.004453811 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.61561 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772566 -1.127057 -0.431359 2 6 0 -1.604474 -1.546332 0.154369 3 6 0 -0.645016 -0.595149 0.640847 4 6 0 -0.936128 0.789697 0.508468 5 6 0 -2.159453 1.196190 -0.114269 6 6 0 -3.058355 0.262790 -0.569711 7 1 0 1.157536 -0.503127 1.860225 8 1 0 -3.500867 -1.848206 -0.803192 9 1 0 -1.381693 -2.606627 0.259785 10 6 0 0.661214 -1.012156 1.036366 11 6 0 0.122526 1.728628 0.760554 12 1 0 -2.360819 2.261746 -0.223569 13 1 0 -3.991164 0.562510 -1.041796 14 1 0 -0.009454 2.766477 0.457969 15 1 0 0.778505 1.601921 1.621562 16 1 0 0.875786 -2.075131 1.080640 17 8 0 1.319762 1.230738 -0.450192 18 16 0 1.902342 -0.187408 -0.550368 19 8 0 3.205638 -0.638570 -0.141466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372336 0.000000 3 C 2.441111 1.435956 0.000000 4 C 2.815977 2.455424 1.421292 0.000000 5 C 2.423619 2.810978 2.464268 1.431629 0.000000 6 C 1.425654 2.431251 2.832970 2.438021 1.373568 7 H 4.591988 3.409828 2.178198 2.807503 4.217669 8 H 1.090292 2.145776 3.436755 3.906004 3.397404 9 H 2.145073 1.088563 2.175762 3.434441 3.899518 10 C 3.736076 2.489299 1.427083 2.465127 3.762567 11 C 4.237588 3.751713 2.450182 1.437319 2.501246 12 H 3.420044 3.900814 3.442825 2.175443 1.089910 13 H 2.170772 3.402104 3.920226 3.433392 2.148726 14 H 4.856470 4.608317 3.426064 2.183789 2.723188 15 H 4.926653 4.212213 2.795591 2.199694 3.436469 16 H 4.061461 2.699870 2.167165 3.437682 4.619743 17 O 4.722997 4.077839 2.895614 2.490499 3.495565 18 S 4.769892 3.826367 2.841527 3.183203 4.313085 19 O 6.005130 4.903951 3.929559 4.429062 5.670211 6 7 8 9 10 6 C 0.000000 7 H 4.925948 0.000000 8 H 2.169478 5.532066 0.000000 9 H 3.425319 3.665215 2.489181 0.000000 10 C 4.247371 1.088205 4.626648 2.705343 0.000000 11 C 3.746504 2.694672 5.326163 4.616045 2.806804 12 H 2.145273 4.936147 4.304344 4.989326 4.630178 13 H 1.087580 6.005533 2.471614 4.306609 5.333193 14 H 4.076809 3.744129 5.922482 5.549105 3.881031 15 H 4.616973 2.152174 6.007980 4.922678 2.681344 16 H 4.864874 1.777170 4.770263 2.460183 1.085320 17 O 4.485434 2.893205 5.730879 4.746293 2.770219 18 S 4.981121 2.542710 5.658342 4.158588 2.176771 19 O 6.342985 2.867025 6.846773 5.007779 2.828595 11 12 13 14 15 11 C 0.000000 12 H 2.723915 0.000000 13 H 4.640123 2.492975 0.000000 14 H 1.089086 2.499633 4.791741 0.000000 15 H 1.089815 3.700707 5.560899 1.825108 0.000000 16 H 3.890815 5.566424 5.928667 4.961103 3.717899 17 O 1.774028 3.828970 5.385394 2.224874 2.173223 18 S 2.925313 4.927443 5.961316 3.660211 3.030179 19 O 3.990344 6.277262 7.351677 4.721280 3.744201 16 17 18 19 16 H 0.000000 17 O 3.670059 0.000000 18 S 2.697685 1.536415 0.000000 19 O 2.997575 2.673229 1.438517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936916 0.7058904 0.5993021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2610276350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221429179996E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.94D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002320167 0.003134419 0.000056975 2 6 0.002541486 0.001881525 0.003439506 3 6 -0.003809316 0.000957135 -0.006727533 4 6 -0.001768671 -0.005617032 -0.006762982 5 6 0.004401377 -0.000210695 0.003786831 6 6 -0.000461512 -0.003453143 0.001183236 7 1 -0.001219762 -0.000974674 0.001101567 8 1 0.000145981 -0.000041658 -0.000023827 9 1 0.000045156 0.000109953 0.000043497 10 6 0.019705776 0.008229578 -0.020360823 11 6 0.034718794 -0.010314155 -0.028555521 12 1 0.000258810 -0.000087534 0.000103224 13 1 0.000119632 0.000180304 0.000051942 14 1 0.001647758 -0.000659092 -0.001860652 15 1 -0.001452618 0.000594788 0.001151500 16 1 0.000623006 0.000378554 -0.001145442 17 8 -0.032703225 0.020872064 0.029611152 18 16 -0.020805759 -0.017816997 0.021971657 19 8 0.000333256 0.002836659 0.002935695 ------------------------------------------------------------------- Cartesian Forces: Max 0.034718794 RMS 0.010979350 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 = 0.000006905 at pt 28 Maximum DWI gradient std dev = 0.003714856 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.88493 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773843 -1.125372 -0.431301 2 6 0 -1.603103 -1.545351 0.156247 3 6 0 -0.646959 -0.594761 0.637110 4 6 0 -0.936980 0.786781 0.504689 5 6 0 -2.157081 1.196108 -0.112176 6 6 0 -3.058608 0.260920 -0.569031 7 1 0 1.149993 -0.509193 1.867356 8 1 0 -3.499942 -1.848512 -0.803354 9 1 0 -1.381477 -2.605989 0.260056 10 6 0 0.671870 -1.007713 1.025256 11 6 0 0.141400 1.722950 0.744848 12 1 0 -2.359198 2.261236 -0.222899 13 1 0 -3.990359 0.563695 -1.041469 14 1 0 0.000954 2.762283 0.446258 15 1 0 0.769699 1.605806 1.629252 16 1 0 0.880007 -2.072677 1.072985 17 8 0 1.306417 1.239438 -0.438035 18 16 0 1.898032 -0.191127 -0.545833 19 8 0 3.205763 -0.637366 -0.140246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375583 0.000000 3 C 2.438582 1.431455 0.000000 4 C 2.811845 2.450301 1.417852 0.000000 5 C 2.423118 2.809722 2.459493 1.427136 0.000000 6 C 1.421923 2.430461 2.828960 2.435306 1.376969 7 H 4.589116 3.403095 2.179419 2.809247 4.214657 8 H 1.090218 2.147263 3.433123 3.901861 3.398634 9 H 2.146831 1.088507 2.174104 3.430498 3.898212 10 C 3.742771 2.493939 1.435443 2.465683 3.762118 11 C 4.242040 3.751204 2.450489 1.448099 2.508997 12 H 3.418255 3.899428 3.439199 2.173960 1.089774 13 H 2.169139 3.403174 3.916372 3.429796 2.150451 14 H 4.856281 4.605738 3.424319 2.187634 2.724310 15 H 4.925637 4.210668 2.798886 2.201862 3.430228 16 H 4.063359 2.698947 2.169297 3.435244 4.616650 17 O 4.716024 4.071060 2.887196 2.475167 3.479062 18 S 4.765746 3.819003 2.835357 3.177607 4.307715 19 O 6.006542 4.902810 3.930594 4.427918 5.667672 6 7 8 9 10 6 C 0.000000 7 H 4.923554 0.000000 8 H 2.167806 5.527057 0.000000 9 H 3.423350 3.659005 2.488474 0.000000 10 C 4.250605 1.089154 4.631929 2.712242 0.000000 11 C 3.755511 2.694391 5.330257 4.614531 2.795808 12 H 2.147148 4.935470 4.304445 4.987891 4.629393 13 H 1.087672 6.002964 2.473045 4.306638 5.336389 14 H 4.080263 3.747315 5.922603 5.546543 3.872755 15 H 4.614879 2.162068 6.006639 4.923564 2.684187 16 H 4.863598 1.774373 4.770204 2.461623 1.086162 17 O 4.475276 2.897759 5.724506 4.743355 2.755641 18 S 4.977264 2.546411 5.652553 4.151650 2.153742 19 O 6.342959 2.876297 6.846391 5.007844 2.813569 11 12 13 14 15 11 C 0.000000 12 H 2.734826 0.000000 13 H 4.648250 2.492466 0.000000 14 H 1.090457 2.503824 4.793506 0.000000 15 H 1.091170 3.694597 5.556699 1.824249 0.000000 16 H 3.880721 5.563682 5.928055 4.954025 3.721940 17 O 1.729237 3.811441 5.373695 2.192091 2.167019 18 S 2.900914 4.923654 5.957227 3.647709 3.038601 19 O 3.967972 6.275151 7.351118 4.708758 3.754644 16 17 18 19 16 H 0.000000 17 O 3.665394 0.000000 18 S 2.682756 1.551820 0.000000 19 O 2.990182 2.686743 1.440067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034911 0.7077616 0.6000672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5008335740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000019 -0.000033 -0.000032 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282678933832E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002528002 0.003213572 0.000195648 2 6 0.002619084 0.001828439 0.003703097 3 6 -0.003267394 0.000267777 -0.007499599 4 6 -0.001200418 -0.005119989 -0.007661515 5 6 0.004564196 -0.000113165 0.004163309 6 6 -0.000489440 -0.003584543 0.001439361 7 1 -0.001255689 -0.001035835 0.001021427 8 1 0.000156567 -0.000051786 -0.000023569 9 1 0.000025016 0.000098270 0.000046123 10 6 0.020883126 0.008877061 -0.022058090 11 6 0.037226738 -0.011550577 -0.031148531 12 1 0.000270190 -0.000083045 0.000116888 13 1 0.000138560 0.000202550 0.000053549 14 1 0.001683318 -0.000680012 -0.001878048 15 1 -0.001545738 0.000680627 0.001013274 16 1 0.000745908 0.000415320 -0.001333182 17 8 -0.035067596 0.023355629 0.032214629 18 16 -0.023218572 -0.020086284 0.024355730 19 8 0.000260147 0.003365993 0.003279498 ------------------------------------------------------------------- Cartesian Forces: Max 0.037226738 RMS 0.011940141 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 = 0.000007644 at pt 19 Maximum DWI gradient std dev = 0.003117278 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.15425 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775119 -1.123789 -0.431159 2 6 0 -1.601806 -1.544483 0.158111 3 6 0 -0.648413 -0.594757 0.633236 4 6 0 -0.937408 0.784358 0.500712 5 6 0 -2.154806 1.196080 -0.110057 6 6 0 -3.058849 0.259151 -0.568254 7 1 0 1.142871 -0.515167 1.873305 8 1 0 -3.499032 -1.848846 -0.803475 9 1 0 -1.381415 -2.605482 0.260349 10 6 0 0.682323 -1.003267 1.014050 11 6 0 0.160047 1.717072 0.729036 12 1 0 -2.357623 2.260793 -0.222168 13 1 0 -3.989509 0.564934 -1.041129 14 1 0 0.010784 2.758261 0.435311 15 1 0 0.761007 1.609892 1.635339 16 1 0 0.884733 -2.070176 1.064653 17 8 0 1.293244 1.248391 -0.425824 18 16 0 1.893536 -0.195006 -0.541140 19 8 0 3.205826 -0.636011 -0.138980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378726 0.000000 3 C 2.436327 1.427124 0.000000 4 C 2.808307 2.445875 1.415288 0.000000 5 C 2.422743 2.808631 2.455361 1.422888 0.000000 6 C 1.418386 2.429748 2.825409 2.432908 1.380244 7 H 4.586024 3.396268 2.180093 2.810755 4.211504 8 H 1.090127 2.148663 3.429709 3.898280 3.399903 9 H 2.148490 1.088459 2.172407 3.427234 3.897077 10 C 3.749274 2.498558 1.443176 2.466303 3.761654 11 C 4.246380 3.750710 2.450987 1.458251 2.516755 12 H 3.416632 3.898205 3.436172 2.172424 1.089641 13 H 2.167624 3.404254 3.912966 3.426476 2.152063 14 H 4.856164 4.603357 3.422929 2.190808 2.725366 15 H 4.924186 4.208940 2.801991 2.203066 3.423393 16 H 4.065417 2.698341 2.171064 3.433161 4.613802 17 O 4.709441 4.064780 2.879033 2.459594 3.462874 18 S 4.761415 3.811490 2.828509 3.171570 4.302328 19 O 6.007911 4.901726 3.931053 4.426404 5.665137 6 7 8 9 10 6 C 0.000000 7 H 4.920897 0.000000 8 H 2.166273 5.521876 0.000000 9 H 3.421475 3.652816 2.487674 0.000000 10 C 4.253675 1.090259 4.637039 2.719223 0.000000 11 C 3.764278 2.694102 5.334156 4.613051 2.784645 12 H 2.148968 4.934615 4.304633 4.986626 4.628563 13 H 1.087770 6.000156 2.474546 4.306685 5.339385 14 H 4.083545 3.750304 5.922739 5.544237 3.864582 15 H 4.612118 2.172170 6.004883 4.924423 2.687152 16 H 4.862508 1.771612 4.770354 2.463510 1.087119 17 O 4.465377 2.901507 5.718514 4.740988 2.741609 18 S 4.973239 2.548635 5.646574 4.144644 2.130478 19 O 6.342850 2.884385 6.845995 5.008099 2.798647 11 12 13 14 15 11 C 0.000000 12 H 2.745740 0.000000 13 H 4.656149 2.491924 0.000000 14 H 1.092075 2.507809 4.795092 0.000000 15 H 1.092715 3.687799 5.551831 1.822541 0.000000 16 H 3.870537 5.561122 5.927593 4.947087 3.726110 17 O 1.684487 3.794109 5.362200 2.160085 2.159248 18 S 2.876521 4.919863 5.952959 3.635932 3.045873 19 O 3.945532 6.272987 7.350442 4.696721 3.764230 16 17 18 19 16 H 0.000000 17 O 3.660777 0.000000 18 S 2.666930 1.567496 0.000000 19 O 2.982120 2.700226 1.441639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1132244 0.7096688 0.6008197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7488053166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347119615692E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002576549 0.003076663 0.000410654 2 6 0.002526084 0.001627433 0.003761510 3 6 -0.002299129 -0.000427923 -0.008048592 4 6 -0.000293913 -0.004338129 -0.008322779 5 6 0.004500083 -0.000010327 0.004317297 6 6 -0.000466868 -0.003440173 0.001709606 7 1 -0.001200202 -0.001041821 0.000841720 8 1 0.000155108 -0.000057895 -0.000013610 9 1 -0.000003145 0.000077702 0.000055720 10 6 0.021075881 0.009113402 -0.022985304 11 6 0.037528766 -0.012163965 -0.032057549 12 1 0.000268783 -0.000072567 0.000134852 13 1 0.000150280 0.000217333 0.000063448 14 1 0.001624783 -0.000660407 -0.001804903 15 1 -0.001534814 0.000718646 0.000776824 16 1 0.000861108 0.000435720 -0.001496618 17 8 -0.035272182 0.024517682 0.033071132 18 16 -0.025079113 -0.021531932 0.026074715 19 8 0.000035039 0.003960556 0.003511879 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528766 RMS 0.012316890 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 = 0.000007780 at pt 29 Maximum DWI gradient std dev = 0.002778237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.42356 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776383 -1.122319 -0.430892 2 6 0 -1.600590 -1.543743 0.159958 3 6 0 -0.649306 -0.595085 0.629136 4 6 0 -0.937328 0.782367 0.496465 5 6 0 -2.152611 1.196100 -0.107914 6 6 0 -3.059066 0.257512 -0.567340 7 1 0 1.136287 -0.521057 1.877964 8 1 0 -3.498163 -1.849198 -0.803504 9 1 0 -1.381530 -2.605114 0.260724 10 6 0 0.692662 -0.998796 1.002556 11 6 0 0.178313 1.711065 0.713206 12 1 0 -2.356086 2.260421 -0.221312 13 1 0 -3.988618 0.566238 -1.040705 14 1 0 0.020007 2.754451 0.425044 15 1 0 0.752586 1.614084 1.639805 16 1 0 0.890089 -2.067609 1.055450 17 8 0 1.280395 1.257531 -0.413627 18 16 0 1.888744 -0.199085 -0.536187 19 8 0 3.205779 -0.634424 -0.137645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 C 2.434356 1.423032 0.000000 4 C 2.805341 2.442118 1.413482 0.000000 5 C 2.422493 2.807708 2.451839 1.418930 0.000000 6 C 1.415084 2.429123 2.822308 2.430828 1.383358 7 H 4.582719 3.389384 2.180227 2.811997 4.208228 8 H 1.090028 2.149965 3.426550 3.895245 3.401205 9 H 2.150029 1.088416 2.170736 3.424604 3.896112 10 C 3.755569 2.503186 1.450276 2.466888 3.761155 11 C 4.250559 3.750248 2.451602 1.467690 2.524408 12 H 3.415187 3.897153 3.433697 2.170880 1.089514 13 H 2.166244 3.405333 3.909994 3.423445 2.153543 14 H 4.856107 4.601204 3.421846 2.193333 2.726311 15 H 4.922327 4.207048 2.804849 2.203359 3.416050 16 H 4.067653 2.698114 2.172511 3.431367 4.611207 17 O 4.703342 4.059090 2.871112 2.443838 3.447139 18 S 4.756770 3.803706 2.820725 3.164854 4.296802 19 O 6.009184 4.900675 3.930799 4.424334 5.662512 6 7 8 9 10 6 C 0.000000 7 H 4.917994 0.000000 8 H 2.164904 5.516553 0.000000 9 H 3.419714 3.646664 2.486790 0.000000 10 C 4.256565 1.091501 4.641988 2.726324 0.000000 11 C 3.772696 2.693835 5.337824 4.611643 2.773378 12 H 2.150711 4.933583 4.304911 4.985533 4.627657 13 H 1.087867 5.997123 2.476115 4.306750 5.342156 14 H 4.086590 3.753133 5.922875 5.542224 3.856533 15 H 4.608738 2.182378 6.002745 4.925236 2.690133 16 H 4.861631 1.768888 4.770762 2.465919 1.088180 17 O 4.455848 2.904398 5.713002 4.739264 2.728006 18 S 4.968931 2.549114 5.640311 4.137480 2.106628 19 O 6.342592 2.891078 6.845575 5.008565 2.783628 11 12 13 14 15 11 C 0.000000 12 H 2.756500 0.000000 13 H 4.663706 2.491349 0.000000 14 H 1.093962 2.511506 4.796434 0.000000 15 H 1.094432 3.680401 5.546362 1.820097 0.000000 16 H 3.860328 5.558742 5.927293 4.940316 3.730313 17 O 1.640131 3.777138 5.351039 2.129018 2.149953 18 S 2.852233 4.915984 5.948416 3.624848 3.051783 19 O 3.923113 6.270684 7.349589 4.685108 3.772701 16 17 18 19 16 H 0.000000 17 O 3.656101 0.000000 18 S 2.649906 1.583300 0.000000 19 O 2.973199 2.713441 1.443238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229937 0.7116384 0.6015731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0078027735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411514468906E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002482785 0.002776573 0.000690863 2 6 0.002309536 0.001317673 0.003638980 3 6 -0.001078128 -0.001006238 -0.008423045 4 6 0.000784898 -0.003482733 -0.008752129 5 6 0.004266965 0.000081033 0.004268588 6 6 -0.000400015 -0.003075318 0.001985541 7 1 -0.001071896 -0.001004798 0.000601084 8 1 0.000141671 -0.000058748 0.000007064 9 1 -0.000035519 0.000051561 0.000073586 10 6 0.020454358 0.008954600 -0.023206282 11 6 0.035623142 -0.011973558 -0.031129971 12 1 0.000256317 -0.000058472 0.000158547 13 1 0.000153739 0.000224036 0.000083059 14 1 0.001475604 -0.000597851 -0.001652213 15 1 -0.001433627 0.000709912 0.000500910 16 1 0.000955139 0.000436498 -0.001620612 17 8 -0.033245098 0.024323900 0.032033077 18 16 -0.026349410 -0.022220336 0.027091134 19 8 -0.000324892 0.004602265 0.003651819 ------------------------------------------------------------------- Cartesian Forces: Max 0.035623142 RMS 0.012110454 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= -0.0010717187 Current lowest Hessian eigenvalue = 0.0002137689 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007740 at pt 29 Maximum DWI gradient std dev = 0.002569637 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.69287 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777630 -1.120963 -0.430449 2 6 0 -1.599446 -1.543146 0.161794 3 6 0 -0.649566 -0.595696 0.624666 4 6 0 -0.936663 0.780718 0.491835 5 6 0 -2.150461 1.196162 -0.105735 6 6 0 -3.059249 0.256026 -0.566235 7 1 0 1.130320 -0.526933 1.881251 8 1 0 -3.497367 -1.849554 -0.803369 9 1 0 -1.381854 -2.604898 0.261258 10 6 0 0.703029 -0.994272 0.990523 11 6 0 0.195981 1.705075 0.697526 12 1 0 -2.354573 2.260120 -0.220243 13 1 0 -3.987690 0.567627 -1.040105 14 1 0 0.028523 2.750942 0.415424 15 1 0 0.744525 1.618326 1.642731 16 1 0 0.896210 -2.064966 1.045146 17 8 0 1.268101 1.266813 -0.401578 18 16 0 1.883516 -0.203444 -0.530851 19 8 0 3.205567 -0.632497 -0.136199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384597 0.000000 3 C 2.432659 1.419220 0.000000 4 C 2.802884 2.438966 1.412298 0.000000 5 C 2.422365 2.806956 2.448863 1.415270 0.000000 6 C 1.412036 2.428595 2.819618 2.429030 1.386294 7 H 4.579182 3.382432 2.179846 2.812978 4.204842 8 H 1.089924 2.151169 3.423655 3.892697 3.402534 9 H 2.151444 1.088373 2.169148 3.422537 3.895318 10 C 3.761675 2.507877 1.456787 2.467361 3.760610 11 C 4.254548 3.749868 2.452306 1.476356 2.531800 12 H 3.413925 3.896281 3.431706 2.169367 1.089394 13 H 2.165009 3.406411 3.907411 3.420675 2.154882 14 H 4.856094 4.599327 3.421049 2.195269 2.727071 15 H 4.920097 4.205031 2.807462 2.202848 3.408269 16 H 4.070089 2.698316 2.173702 3.429796 4.608871 17 O 4.697898 4.054144 2.863488 2.428057 3.432066 18 S 4.751652 3.795469 2.811687 3.157193 4.290989 19 O 6.010310 4.899616 3.929672 4.421501 5.659678 6 7 8 9 10 6 C 0.000000 7 H 4.914845 0.000000 8 H 2.163711 5.511079 0.000000 9 H 3.418082 3.640513 2.485834 0.000000 10 C 4.259281 1.092877 4.646814 2.733621 0.000000 11 C 3.780656 2.693706 5.341244 4.610397 2.762140 12 H 2.152364 4.932385 4.305279 4.984619 4.626657 13 H 1.087958 5.993865 2.477746 4.306837 5.344701 14 H 4.089327 3.755938 5.922999 5.540574 3.848678 15 H 4.604789 2.192685 6.000270 4.926011 2.693096 16 H 4.860989 1.766190 4.771471 2.468924 1.089353 17 O 4.446882 2.906512 5.708140 4.738329 2.714729 18 S 4.964200 2.547584 5.633635 4.130019 2.081714 19 O 6.342107 2.896188 6.845120 5.009269 2.768227 11 12 13 14 15 11 C 0.000000 12 H 2.766894 0.000000 13 H 4.670788 2.490738 0.000000 14 H 1.096112 2.514782 4.797437 0.000000 15 H 1.096284 3.672463 5.540347 1.817075 0.000000 16 H 3.850243 5.556544 5.927167 4.933802 3.734536 17 O 1.596730 3.760760 5.340405 2.099211 2.139368 18 S 2.828273 4.911927 5.943480 3.614530 3.056240 19 O 3.900891 6.268130 7.348490 4.673923 3.779885 16 17 18 19 16 H 0.000000 17 O 3.651310 0.000000 18 S 2.631312 1.599094 0.000000 19 O 2.963220 2.726092 1.444872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328859 0.7137003 0.6023391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2795950762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472717805569E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002270206 0.002368047 0.001023887 2 6 0.002020212 0.000940399 0.003363094 3 6 0.000239136 -0.001403155 -0.008669505 4 6 0.001867750 -0.002703242 -0.008954339 5 6 0.003914651 0.000147663 0.004041333 6 6 -0.000298212 -0.002554002 0.002257267 7 1 -0.000892673 -0.000938920 0.000335528 8 1 0.000116722 -0.000053592 0.000039582 9 1 -0.000068132 0.000023018 0.000100055 10 6 0.019168959 0.008417160 -0.022762322 11 6 0.031596857 -0.010845932 -0.028291973 12 1 0.000234437 -0.000042789 0.000188774 13 1 0.000148078 0.000222211 0.000113166 14 1 0.001243932 -0.000492429 -0.001431448 15 1 -0.001264609 0.000661011 0.000240917 16 1 0.001014702 0.000414419 -0.001692200 17 8 -0.029008904 0.022821331 0.029037673 18 16 -0.026973925 -0.022249881 0.027333968 19 8 -0.000788776 0.005268683 0.003726544 ------------------------------------------------------------------- Cartesian Forces: Max 0.031596857 RMS 0.011349368 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 = 0.000007643 at pt 29 Maximum DWI gradient std dev = 0.002598191 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96215 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778861 -1.119716 -0.429752 2 6 0 -1.598357 -1.542713 0.163632 3 6 0 -0.649086 -0.596555 0.619591 4 6 0 -0.935322 0.779310 0.486648 5 6 0 -2.148309 1.196260 -0.103498 6 6 0 -3.059385 0.254712 -0.564854 7 1 0 1.125043 -0.532943 1.883063 8 1 0 -3.496693 -1.849889 -0.802945 9 1 0 -1.382427 -2.604855 0.262063 10 6 0 0.713623 -0.989668 0.977610 11 6 0 0.212700 1.699354 0.682302 12 1 0 -2.353072 2.259893 -0.218824 13 1 0 -3.986737 0.569126 -1.039193 14 1 0 0.036134 2.747886 0.406481 15 1 0 0.736853 1.622601 1.644293 16 1 0 0.903260 -2.062264 1.033420 17 8 0 1.256746 1.276201 -0.389911 18 16 0 1.877651 -0.208226 -0.524967 19 8 0 3.205115 -0.630066 -0.134570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387307 0.000000 3 C 2.431206 1.415708 0.000000 4 C 2.800844 2.436339 1.411598 0.000000 5 C 2.422351 2.806382 2.446367 1.411898 0.000000 6 C 1.409255 2.428174 2.817287 2.427447 1.389036 7 H 4.575356 3.375349 2.178977 2.813732 4.201357 8 H 1.089820 2.152280 3.421012 3.890547 3.403879 9 H 2.152736 1.088329 2.167692 3.420953 3.894700 10 C 3.767630 2.512702 1.462769 2.467661 3.760018 11 C 4.258317 3.749659 2.453121 1.484155 2.538690 12 H 3.412851 3.895598 3.430132 2.167909 1.089286 13 H 2.163925 3.407493 3.905162 3.418113 2.156070 14 H 4.856114 4.597802 3.420560 2.196690 2.727529 15 H 4.917542 4.202949 2.809892 2.201693 3.400103 16 H 4.072749 2.698991 2.174704 3.428395 4.606803 17 O 4.693414 4.050222 2.856309 2.412554 3.418014 18 S 4.745839 3.786510 2.800930 3.148239 4.284690 19 O 6.011228 4.898488 3.927435 4.417632 5.656463 6 7 8 9 10 6 C 0.000000 7 H 4.911429 0.000000 8 H 2.162700 5.505400 0.000000 9 H 3.416592 3.634263 2.484821 0.000000 10 C 4.261839 1.094398 4.651572 2.741216 0.000000 11 C 3.787998 2.693947 5.344407 4.609474 2.751176 12 H 2.153919 4.931039 4.305738 4.983892 4.625551 13 H 1.088042 5.990361 2.479433 4.306954 5.347029 14 H 4.091656 3.758971 5.923101 5.539406 3.841158 15 H 4.600312 2.203196 5.997506 4.926794 2.696100 16 H 4.860598 1.763492 4.772518 2.472602 1.090660 17 O 4.438809 2.908051 5.704228 4.738449 2.701714 18 S 4.958853 2.543712 5.626358 4.122058 2.055079 19 O 6.341287 2.899478 6.844627 5.010255 2.752051 11 12 13 14 15 11 C 0.000000 12 H 2.776583 0.000000 13 H 4.677203 2.490093 0.000000 14 H 1.098487 2.517429 4.797964 0.000000 15 H 1.098206 3.664012 5.533824 1.813685 0.000000 16 H 3.840564 5.554535 5.927226 4.927728 3.738862 17 O 1.555227 3.745358 5.330632 2.071229 2.127973 18 S 2.805070 4.907581 5.937992 3.605188 3.059254 19 O 3.879178 6.265173 7.347049 4.663232 3.785654 16 17 18 19 16 H 0.000000 17 O 3.646391 0.000000 18 S 2.610644 1.614709 0.000000 19 O 2.951936 2.737735 1.446554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429682 0.7158924 0.6031297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5645787110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527838668887E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961986 0.001899044 0.001398222 2 6 0.001704903 0.000533789 0.002954115 3 6 0.001523003 -0.001600936 -0.008817442 4 6 0.002806205 -0.002080183 -0.008918006 5 6 0.003474903 0.000179596 0.003653359 6 6 -0.000173935 -0.001938735 0.002511649 7 1 -0.000684594 -0.000857871 0.000075928 8 1 0.000080574 -0.000042199 0.000085793 9 1 -0.000096970 -0.000005088 0.000134441 10 6 0.017310157 0.007500546 -0.021639192 11 6 0.025663281 -0.008738554 -0.023610563 12 1 0.000204167 -0.000027122 0.000225531 13 1 0.000132042 0.000211118 0.000154336 14 1 0.000944254 -0.000349532 -0.001155346 15 1 -0.001053308 0.000581539 0.000041346 16 1 0.001025873 0.000365522 -0.001698740 17 8 -0.022725561 0.020131788 0.024168282 18 16 -0.026856358 -0.021696232 0.026669734 19 8 -0.001316652 0.005933510 0.003766555 ------------------------------------------------------------------- Cartesian Forces: Max 0.026856358 RMS 0.010102426 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002964457 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 3.23134 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780077 -1.118577 -0.428661 2 6 0 -1.597286 -1.542481 0.165475 3 6 0 -0.647679 -0.597642 0.613537 4 6 0 -0.933175 0.778026 0.480647 5 6 0 -2.146101 1.196383 -0.101180 6 6 0 -3.059457 0.253598 -0.563060 7 1 0 1.120556 -0.539349 1.883220 8 1 0 -3.496239 -1.850166 -0.801998 9 1 0 -1.383307 -2.605024 0.263319 10 6 0 0.724661 -0.985000 0.963395 11 6 0 0.227842 1.694346 0.668084 12 1 0 -2.351580 2.259748 -0.216825 13 1 0 -3.985794 0.570762 -1.037732 14 1 0 0.042475 2.745542 0.398362 15 1 0 0.729553 1.626926 1.644766 16 1 0 0.911413 -2.059580 1.019838 17 8 0 1.247011 1.285639 -0.379050 18 16 0 1.870870 -0.213653 -0.518334 19 8 0 3.204305 -0.626863 -0.132628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389851 0.000000 3 C 2.429952 1.412527 0.000000 4 C 2.799105 2.434159 1.411251 0.000000 5 C 2.422439 2.806008 2.444303 1.408806 0.000000 6 C 1.406764 2.427882 2.815256 2.425990 1.391545 7 H 4.571130 3.368024 2.177647 2.814338 4.197815 8 H 1.089721 2.153299 3.418603 3.888684 3.405214 9 H 2.153909 1.088282 2.166421 3.419777 3.894279 10 C 3.773440 2.517717 1.468252 2.467737 3.759392 11 C 4.261803 3.749769 2.454124 1.490885 2.544669 12 H 3.411974 3.895133 3.428915 2.166527 1.089192 13 H 2.163005 3.408588 3.903187 3.415687 2.157082 14 H 4.856149 4.596760 3.420453 2.197677 2.727508 15 H 4.914711 4.200908 2.812278 2.200107 3.391619 16 H 4.075627 2.700166 2.175572 3.427133 4.605038 17 O 4.690432 4.047814 2.849882 2.397908 3.405640 18 S 4.739012 3.776439 2.787772 3.137525 4.277649 19 O 6.011841 4.897193 3.923696 4.412319 5.652615 6 7 8 9 10 6 C 0.000000 7 H 4.907704 0.000000 8 H 2.161873 5.499403 0.000000 9 H 3.415275 3.627728 2.483787 0.000000 10 C 4.264240 1.096091 4.656299 2.749202 0.000000 11 C 3.794445 2.694975 5.347288 4.609145 2.740974 12 H 2.155367 4.929590 4.306282 4.983382 4.624345 13 H 1.088120 5.986578 2.481154 4.307121 5.349140 14 H 4.093422 3.762655 5.923166 5.538921 3.834265 15 H 4.595338 2.214157 5.994509 4.927674 2.699343 16 H 4.860471 1.760759 4.773923 2.477008 1.092147 17 O 4.432227 2.909371 5.701805 4.740092 2.689017 18 S 4.952621 2.537028 5.618230 4.113308 2.025905 19 O 6.339968 2.900571 6.844108 5.011594 2.734622 11 12 13 14 15 11 C 0.000000 12 H 2.784988 0.000000 13 H 4.682625 2.489421 0.000000 14 H 1.100965 2.519117 4.797810 0.000000 15 H 1.100077 3.655047 5.526823 1.810222 0.000000 16 H 3.831836 5.552752 5.927473 4.922448 3.743520 17 O 1.517311 3.731629 5.322326 2.046116 2.116618 18 S 2.783449 4.902826 5.931745 3.597249 3.060938 19 O 3.858559 6.261586 7.345137 4.653196 3.789867 16 17 18 19 16 H 0.000000 17 O 3.641429 0.000000 18 S 2.587272 1.629871 0.000000 19 O 2.939083 2.747615 1.448295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1532449 0.7182617 0.6039545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8601806661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574587570904E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001584037 0.001412519 0.001799608 2 6 0.001408108 0.000134808 0.002422697 3 6 0.002649005 -0.001610979 -0.008867260 4 6 0.003476231 -0.001631554 -0.008610638 5 6 0.002965038 0.000171324 0.003117028 6 6 -0.000046821 -0.001295674 0.002728487 7 1 -0.000471046 -0.000774307 -0.000147949 8 1 0.000033385 -0.000025175 0.000148412 9 1 -0.000117590 -0.000029977 0.000174071 10 6 0.014903055 0.006177654 -0.019747939 11 6 0.018359352 -0.005801834 -0.017491324 12 1 0.000165897 -0.000012826 0.000266964 13 1 0.000103585 0.000189412 0.000206786 14 1 0.000603978 -0.000184284 -0.000843952 15 1 -0.000826353 0.000483714 -0.000069849 16 1 0.000972479 0.000284463 -0.001625360 17 8 -0.014899758 0.016525357 0.017857092 18 16 -0.025839411 -0.020573195 0.024879126 19 8 -0.001855098 0.006560555 0.003804001 ------------------------------------------------------------------- Cartesian Forces: Max 0.025839411 RMS 0.008521333 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 = 0.000006457 at pt 29 Maximum DWI gradient std dev = 0.003696254 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 3.50032 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781259 -1.117561 -0.426946 2 6 0 -1.596177 -1.542517 0.167275 3 6 0 -0.645066 -0.598948 0.605968 4 6 0 -0.930053 0.776748 0.473527 5 6 0 -2.143802 1.196514 -0.098796 6 6 0 -3.059450 0.252739 -0.560654 7 1 0 1.117021 -0.546549 1.881491 8 1 0 -3.496206 -1.850317 -0.800072 9 1 0 -1.384553 -2.605462 0.265298 10 6 0 0.736196 -0.980473 0.947572 11 6 0 0.240343 1.690784 0.655813 12 1 0 -2.350140 2.259697 -0.213899 13 1 0 -3.984979 0.572528 -1.035309 14 1 0 0.046934 2.744310 0.391408 15 1 0 0.722605 1.631337 1.644556 16 1 0 0.920667 -2.057189 1.004039 17 8 0 1.240065 1.294980 -0.369704 18 16 0 1.862870 -0.219994 -0.510818 19 8 0 3.202963 -0.622472 -0.130159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392158 0.000000 3 C 2.428825 1.409748 0.000000 4 C 2.797539 2.432386 1.411133 0.000000 5 C 2.422598 2.805883 2.442659 1.406038 0.000000 6 C 1.404632 2.427754 2.813473 2.424552 1.393714 7 H 4.566347 3.360348 2.175926 2.814958 4.194374 8 H 1.089634 2.154207 3.416412 3.886987 3.406459 9 H 2.154957 1.088230 2.165409 3.418958 3.894104 10 C 3.778966 2.522840 1.473139 2.467576 3.758796 11 C 4.264885 3.750428 2.455464 1.496167 2.549094 12 H 3.411323 3.894943 3.428018 2.165258 1.089120 13 H 2.162278 3.409691 3.901431 3.413337 2.157858 14 H 4.856174 4.596405 3.420858 2.198305 2.726774 15 H 4.911682 4.199102 2.814846 2.198387 3.382992 16 H 4.078587 2.701771 2.176338 3.426048 4.603672 17 O 4.689848 4.047716 2.844752 2.385165 3.396121 18 S 4.730813 3.764822 2.771382 3.124555 4.269622 19 O 6.011997 4.895580 3.917878 4.405006 5.647795 6 7 8 9 10 6 C 0.000000 7 H 4.903657 0.000000 8 H 2.161231 5.492946 0.000000 9 H 3.414204 3.620646 2.482808 0.000000 10 C 4.266438 1.097963 4.660913 2.757474 0.000000 11 C 3.799526 2.697501 5.349840 4.609828 2.732510 12 H 2.156674 4.928173 4.306887 4.983147 4.623115 13 H 1.088194 5.982513 2.482824 4.307367 5.350993 14 H 4.094383 3.767650 5.923180 5.539415 3.828630 15 H 4.589927 2.225958 5.991367 4.928786 2.703243 16 H 4.860593 1.757985 4.775602 2.482011 1.093863 17 O 4.428155 2.911057 5.701787 4.743974 2.677086 18 S 4.945219 2.527067 5.609038 4.103482 1.993645 19 O 6.337913 2.898906 6.843629 5.013376 2.715623 11 12 13 14 15 11 C 0.000000 12 H 2.791176 0.000000 13 H 4.686548 2.488765 0.000000 14 H 1.103283 2.519367 4.796715 0.000000 15 H 1.101692 3.645608 5.519429 1.807103 0.000000 16 H 3.825102 5.551311 5.927876 4.918650 3.748962 17 O 1.485863 3.720823 5.316582 2.025687 2.106691 18 S 2.764904 4.897599 5.924568 3.591480 3.061579 19 O 3.840055 6.257065 7.342604 4.644111 3.792288 16 17 18 19 16 H 0.000000 17 O 3.636788 0.000000 18 S 2.560824 1.644064 0.000000 19 O 2.924670 2.754446 1.450083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1635051 0.7208437 0.6048117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1563325153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611947914696E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001180555 0.000954501 0.002198185 2 6 0.001175315 -0.000212914 0.001779442 3 6 0.003455545 -0.001464760 -0.008769834 4 6 0.003787568 -0.001316891 -0.007998016 5 6 0.002408171 0.000126543 0.002457987 6 6 0.000049092 -0.000711056 0.002876967 7 1 -0.000282254 -0.000699956 -0.000300773 8 1 -0.000023649 -0.000005110 0.000229174 9 1 -0.000124616 -0.000048424 0.000211318 10 6 0.011955098 0.004416808 -0.016954391 11 6 0.010903241 -0.002564998 -0.011023938 12 1 0.000120581 -0.000001561 0.000306372 13 1 0.000060580 0.000155747 0.000268861 14 1 0.000276476 -0.000027975 -0.000537587 15 1 -0.000612529 0.000384217 -0.000092032 16 1 0.000837943 0.000166572 -0.001456506 17 8 -0.006757934 0.012571891 0.011242405 18 16 -0.023724881 -0.018814262 0.021693910 19 8 -0.002323192 0.007091628 0.003868454 ------------------------------------------------------------------- Cartesian Forces: Max 0.023724881 RMS 0.006873876 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 = 0.000004917 at pt 33 Maximum DWI gradient std dev = 0.004428552 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 3.76885 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782371 -1.116713 -0.424308 2 6 0 -1.594952 -1.542902 0.168842 3 6 0 -0.641043 -0.600419 0.596399 4 6 0 -0.925861 0.775414 0.465136 5 6 0 -2.141442 1.196625 -0.096475 6 6 0 -3.059377 0.252190 -0.557421 7 1 0 1.114536 -0.555018 1.877928 8 1 0 -3.496956 -1.850256 -0.796400 9 1 0 -1.386143 -2.606221 0.268253 10 6 0 0.747651 -0.976773 0.930642 11 6 0 0.249017 1.689507 0.646538 12 1 0 -2.348898 2.259750 -0.209679 13 1 0 -3.984579 0.574300 -1.031308 14 1 0 0.048883 2.744595 0.386035 15 1 0 0.716036 1.635861 1.644153 16 1 0 0.930300 -2.055788 0.986423 17 8 0 1.237335 1.303939 -0.362627 18 16 0 1.853612 -0.227343 -0.502702 19 8 0 3.200908 -0.616401 -0.126883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394069 0.000000 3 C 2.427692 1.407487 0.000000 4 C 2.796048 2.431061 1.411123 0.000000 5 C 2.422766 2.806074 2.441442 1.403731 0.000000 6 C 1.402977 2.427829 2.811865 2.423072 1.395362 7 H 4.560886 3.352344 2.174037 2.815893 4.191409 8 H 1.089573 2.154943 3.414414 3.885375 3.407462 9 H 2.155859 1.088178 2.164739 3.418490 3.894244 10 C 3.783719 2.527574 1.477102 2.467285 3.758388 11 C 4.267423 3.751917 2.457332 1.499604 2.551332 12 H 3.410934 3.895109 3.427404 2.164177 1.089077 13 H 2.161776 3.410750 3.899824 3.411091 2.158322 14 H 4.856166 4.596955 3.421895 2.198649 2.725169 15 H 4.908569 4.197826 2.817872 2.196879 3.374595 16 H 4.081170 2.703403 2.177001 3.425314 4.602874 17 O 4.692697 4.050779 2.841587 2.375700 3.390942 18 S 4.721171 3.751567 2.751456 3.109292 4.260652 19 O 6.011523 4.893479 3.909473 4.395209 5.641692 6 7 8 9 10 6 C 0.000000 7 H 4.899394 0.000000 8 H 2.160755 5.485939 0.000000 9 H 3.413497 3.612739 2.482035 0.000000 10 C 4.268272 1.099924 4.665012 2.765310 0.000000 11 C 3.802745 2.702469 5.352037 4.611954 2.727342 12 H 2.157778 4.927109 4.307485 4.983271 4.622124 13 H 1.088265 5.978293 2.484236 4.307718 5.352483 14 H 4.094322 3.774759 5.923156 5.541155 3.825369 15 H 4.584236 2.239064 5.988206 4.930266 2.708496 16 H 4.860837 1.755287 4.777164 2.486897 1.095785 17 O 4.427851 2.913913 5.705315 4.750789 2.667205 18 S 4.936639 2.514161 5.598989 4.092608 1.959405 19 O 6.334902 2.894130 6.843394 5.015632 2.695682 11 12 13 14 15 11 C 0.000000 12 H 2.794181 0.000000 13 H 4.688517 2.488226 0.000000 14 H 1.105046 2.517797 4.794565 0.000000 15 H 1.102823 3.635897 5.511876 1.804783 0.000000 16 H 3.821897 5.550465 5.928291 4.917421 3.755901 17 O 1.464189 3.714571 5.314875 2.012064 2.099784 18 S 2.751325 4.892094 5.916631 3.588776 3.061796 19 O 3.824794 6.251356 7.339412 4.636231 3.792604 16 17 18 19 16 H 0.000000 17 O 3.633452 0.000000 18 S 2.532431 1.656576 0.000000 19 O 2.909802 2.756610 1.451831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730906 0.7235992 0.6056660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4307420023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640756358975E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838211 0.000575474 0.002528893 2 6 0.001035319 -0.000458476 0.001063670 3 6 0.003738455 -0.001219664 -0.008406336 4 6 0.003727170 -0.001051827 -0.007120047 5 6 0.001869858 0.000065681 0.001753764 6 6 0.000066589 -0.000292447 0.002926615 7 1 -0.000156009 -0.000642302 -0.000345564 8 1 -0.000085079 0.000012169 0.000321918 9 1 -0.000113315 -0.000056972 0.000229766 10 6 0.008618136 0.002298054 -0.013286539 11 6 0.005168763 0.000027616 -0.005957878 12 1 0.000073390 0.000004268 0.000328425 13 1 0.000004932 0.000112196 0.000333746 14 1 0.000040366 0.000078048 -0.000303696 15 1 -0.000441307 0.000303384 -0.000063638 16 1 0.000622055 0.000019585 -0.001194061 17 8 -0.000261252 0.009130594 0.006142329 18 16 -0.020459630 -0.016351971 0.017084331 19 8 -0.002610231 0.007446590 0.003964303 ------------------------------------------------------------------- Cartesian Forces: Max 0.020459630 RMS 0.005421491 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 = 0.000002987 at pt 33 Maximum DWI gradient std dev = 0.004153437 at pt 35 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 = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.03698 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783438 -1.116085 -0.420518 2 6 0 -1.593528 -1.543671 0.169835 3 6 0 -0.635854 -0.601954 0.584819 4 6 0 -0.920719 0.774076 0.455618 5 6 0 -2.139088 1.196691 -0.094444 6 6 0 -3.059339 0.251918 -0.553231 7 1 0 1.112680 -0.565198 1.873408 8 1 0 -3.498949 -1.849957 -0.790094 9 1 0 -1.387861 -2.607283 0.272082 10 6 0 0.757669 -0.975088 0.914344 11 6 0 0.253966 1.690657 0.640161 12 1 0 -2.348040 2.259878 -0.204131 13 1 0 -3.985046 0.575827 -1.025063 14 1 0 0.048522 2.746358 0.381997 15 1 0 0.709797 1.640597 1.643825 16 1 0 0.938603 -2.056454 0.968629 17 8 0 1.239329 1.312366 -0.357626 18 16 0 1.843609 -0.235371 -0.494929 19 8 0 3.198086 -0.608274 -0.122537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395433 0.000000 3 C 2.426345 1.405767 0.000000 4 C 2.794646 2.430287 1.411134 0.000000 5 C 2.422899 2.806610 2.440539 1.401996 0.000000 6 C 1.401843 2.428078 2.810255 2.421595 1.396404 7 H 4.554702 3.344119 2.172368 2.817533 4.189354 8 H 1.089546 2.155436 3.412508 3.883892 3.408110 9 H 2.156618 1.088128 2.164408 3.418405 3.894727 10 C 3.786975 2.530951 1.479771 2.467183 3.758387 11 C 4.269504 3.754373 2.459859 1.501354 2.551540 12 H 3.410795 3.895655 3.426967 2.163359 1.089064 13 H 2.161458 3.411658 3.898201 3.409079 2.158492 14 H 4.856181 4.598444 3.423551 2.198805 2.722885 15 H 4.905456 4.197322 2.821579 2.195741 3.366716 16 H 4.082599 2.704202 2.177567 3.425224 4.602745 17 O 4.699360 4.057123 2.840623 2.370006 3.390626 18 S 4.710707 3.737308 2.729098 3.092577 4.251243 19 O 6.010432 4.890810 3.898653 4.382888 5.634191 6 7 8 9 10 6 C 0.000000 7 H 4.895099 0.000000 8 H 2.160379 5.478318 0.000000 9 H 3.413211 3.603756 2.481623 0.000000 10 C 4.269528 1.101746 4.667902 2.771256 0.000000 11 C 3.804228 2.710566 5.354060 4.615557 2.726735 12 H 2.158639 4.926845 4.307980 4.983771 4.621842 13 H 1.088336 5.974101 2.485141 4.308148 5.353502 14 H 4.093370 3.784593 5.923214 5.544073 3.825629 15 H 4.578414 2.254009 5.985105 4.932173 2.715923 16 H 4.860883 1.752932 4.777826 2.490186 1.097742 17 O 4.431857 2.918699 5.713020 4.760495 2.661268 18 S 4.927449 2.500413 5.589002 4.081258 1.926784 19 O 6.330940 2.886966 6.843807 5.018234 2.676809 11 12 13 14 15 11 C 0.000000 12 H 2.794151 0.000000 13 H 4.688821 2.487920 0.000000 14 H 1.106057 2.514700 4.791732 0.000000 15 H 1.103462 3.626130 5.504385 1.803387 0.000000 16 H 3.823279 5.550506 5.928409 4.919694 3.765160 17 O 1.452454 3.713564 5.318088 2.005342 2.096174 18 S 2.743170 4.886794 5.908663 3.589157 3.062525 19 O 3.812431 6.244395 7.335805 4.629024 3.790651 16 17 18 19 16 H 0.000000 17 O 3.632952 0.000000 18 S 2.505470 1.667183 0.000000 19 O 2.897091 2.753335 1.453389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1811460 0.7263910 0.6064510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6601646650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000044 -0.000034 -0.000058 Rot= 1.000000 -0.000065 -0.000056 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662947494814E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.17D-09 Max=6.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664034 0.000298907 0.002707520 2 6 0.000944333 -0.000577783 0.000357607 3 6 0.003406217 -0.000958673 -0.007636679 4 6 0.003399569 -0.000778439 -0.006143972 5 6 0.001442600 0.000016512 0.001117502 6 6 -0.000021213 -0.000092866 0.002885054 7 1 -0.000112238 -0.000597113 -0.000284528 8 1 -0.000140578 0.000021051 0.000405813 9 1 -0.000085289 -0.000055088 0.000209896 10 6 0.005329261 0.000161093 -0.009242119 11 6 0.002186060 0.001313062 -0.003273557 12 1 0.000035637 0.000003138 0.000314680 13 1 -0.000052802 0.000068294 0.000390249 14 1 -0.000059675 0.000117804 -0.000191873 15 1 -0.000327249 0.000250679 -0.000039781 16 1 0.000365699 -0.000122913 -0.000883204 17 8 0.003412992 0.006690320 0.003559720 18 16 -0.016420467 -0.013328944 0.011713539 19 8 -0.002638823 0.007570959 0.004034134 ------------------------------------------------------------------- Cartesian Forces: Max 0.016420467 RMS 0.004207205 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 = 0.000001731 at pt 33 Maximum DWI gradient std dev = 0.003464741 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 4.30522 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784701 -1.115703 -0.415495 2 6 0 -1.591914 -1.544793 0.169887 3 6 0 -0.630224 -0.603496 0.571770 4 6 0 -0.914833 0.772850 0.445130 5 6 0 -2.136716 1.196706 -0.092895 6 6 0 -3.059545 0.251775 -0.547962 7 1 0 1.110425 -0.577436 1.869323 8 1 0 -3.502629 -1.849503 -0.780511 9 1 0 -1.389368 -2.608574 0.276062 10 6 0 0.764923 -0.976490 0.900592 11 6 0 0.256866 1.693395 0.635182 12 1 0 -2.347571 2.260004 -0.197788 13 1 0 -3.986836 0.576947 -1.015968 14 1 0 0.047117 2.749002 0.377997 15 1 0 0.703626 1.645745 1.643436 16 1 0 0.943795 -2.060067 0.952495 17 8 0 1.245341 1.320390 -0.353404 18 16 0 1.833612 -0.243518 -0.488591 19 8 0 3.194614 -0.597806 -0.116918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396256 0.000000 3 C 2.424627 1.404421 0.000000 4 C 2.793512 2.430158 1.411158 0.000000 5 C 2.423054 2.807433 2.439677 1.400758 0.000000 6 C 1.401101 2.428354 2.808361 2.420235 1.396995 7 H 4.547761 3.335641 2.171216 2.820154 4.188293 8 H 1.089550 2.155675 3.410558 3.882733 3.408507 9 H 2.157282 1.088084 2.164274 3.418741 3.895486 10 C 3.788310 2.532110 1.481109 2.467634 3.758897 11 C 4.271543 3.757706 2.463059 1.502133 2.550692 12 H 3.410847 3.896497 3.426533 2.162801 1.089067 13 H 2.161195 3.412284 3.896306 3.407402 2.158497 14 H 4.856415 4.600697 3.425724 2.198871 2.720384 15 H 4.902368 4.197665 2.826077 2.194834 3.359170 16 H 4.082266 2.703295 2.178092 3.425979 4.603146 17 O 4.709527 4.066095 2.841660 2.367237 3.394329 18 S 4.700517 3.723055 2.706370 3.075514 4.241971 19 O 6.009124 4.887729 3.886349 4.368312 5.625293 6 7 8 9 10 6 C 0.000000 7 H 4.890757 0.000000 8 H 2.160040 5.469921 0.000000 9 H 3.413224 3.593462 2.481614 0.000000 10 C 4.270070 1.103203 4.669075 2.773934 0.000000 11 C 3.804823 2.721827 5.356315 4.620172 2.730724 12 H 2.159286 4.927651 4.308338 4.984550 4.622656 13 H 1.088409 5.969889 2.485469 4.308564 5.354025 14 H 4.092053 3.797350 5.923604 5.547748 3.829836 15 H 4.572399 2.271353 5.982045 4.934528 2.726113 16 H 4.860320 1.751152 4.776854 2.490396 1.099467 17 O 4.439801 2.925827 5.724846 4.772282 2.660632 18 S 4.918519 2.488827 5.580311 4.070109 1.899782 19 O 6.326302 2.879134 6.845448 5.021007 2.661226 11 12 13 14 15 11 C 0.000000 12 H 2.792485 0.000000 13 H 4.688471 2.487829 0.000000 14 H 1.106546 2.511011 4.788919 0.000000 15 H 1.103831 3.616244 5.496835 1.802641 0.000000 16 H 3.828974 5.551509 5.927884 4.925568 3.777317 17 O 1.446900 3.717002 5.326103 2.002903 2.094441 18 S 2.738727 4.882056 5.901602 3.591339 3.064592 19 O 3.800740 6.236139 7.332227 4.620909 3.786475 16 17 18 19 16 H 0.000000 17 O 3.636453 0.000000 18 S 2.483617 1.676348 0.000000 19 O 2.889297 2.745007 1.454643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1873260 0.7290589 0.6071014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8367276255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000126 -0.000079 0.000037 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680189084267E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702700 0.000106061 0.002692206 2 6 0.000790702 -0.000597129 -0.000247213 3 6 0.002630927 -0.000756570 -0.006441565 4 6 0.002943799 -0.000530465 -0.005225221 5 6 0.001153810 -0.000016405 0.000598245 6 6 -0.000196655 -0.000045743 0.002799088 7 1 -0.000123867 -0.000548065 -0.000179991 8 1 -0.000181416 0.000023184 0.000454348 9 1 -0.000051314 -0.000047732 0.000146580 10 6 0.002625336 -0.001496726 -0.005660096 11 6 0.001180245 0.001511031 -0.002289858 12 1 0.000017809 -0.000002656 0.000258900 13 1 -0.000099690 0.000036466 0.000429896 14 1 -0.000057710 0.000108497 -0.000178361 15 1 -0.000257609 0.000213941 -0.000038565 16 1 0.000136247 -0.000219077 -0.000595579 17 8 0.004910360 0.004964550 0.002725717 18 16 -0.012294833 -0.010164599 0.006770328 19 8 -0.002423442 0.007461436 0.003981141 ------------------------------------------------------------------- Cartesian Forces: Max 0.012294833 RMS 0.003214688 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.003493566 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.57351 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786605 -1.115581 -0.409380 2 6 0 -1.590374 -1.546194 0.168751 3 6 0 -0.625088 -0.605089 0.558370 4 6 0 -0.908495 0.771772 0.433883 5 6 0 -2.134264 1.196655 -0.092021 6 6 0 -3.060287 0.251636 -0.541509 7 1 0 1.106970 -0.591479 1.866548 8 1 0 -3.508286 -1.848985 -0.767790 9 1 0 -1.390432 -2.610025 0.278914 10 6 0 0.768806 -0.981178 0.890353 11 6 0 0.259309 1.696588 0.630231 12 1 0 -2.347171 2.260043 -0.191796 13 1 0 -3.990259 0.577754 -1.003682 14 1 0 0.046083 2.751702 0.372633 15 1 0 0.697335 1.651262 1.642732 16 1 0 0.945062 -2.066619 0.939071 17 8 0 1.254472 1.327858 -0.348856 18 16 0 1.824375 -0.251178 -0.484335 19 8 0 3.190797 -0.584949 -0.110046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396650 0.000000 3 C 2.422663 1.403302 0.000000 4 C 2.792936 2.430683 1.411228 0.000000 5 C 2.423366 2.808387 2.438627 1.399861 0.000000 6 C 1.400586 2.428437 2.806048 2.419120 1.397362 7 H 4.540315 3.327110 2.170609 2.823664 4.187960 8 H 1.089569 2.155731 3.408636 3.882177 3.408889 9 H 2.157872 1.088049 2.164166 3.419478 3.896369 10 C 3.787917 2.530945 1.481417 2.468712 3.759765 11 C 4.273953 3.761638 2.466787 1.502531 2.549660 12 H 3.411053 3.897457 3.425974 2.162455 1.089072 13 H 2.160870 3.412506 3.894033 3.406098 2.158444 14 H 4.857113 4.603419 3.428268 2.198885 2.718085 15 H 4.899431 4.198804 2.831213 2.193971 3.351714 16 H 4.080212 2.700494 2.178617 3.427441 4.603732 17 O 4.722750 4.076915 2.844660 2.366503 3.400986 18 S 4.691902 3.709999 2.685583 3.059105 4.233314 19 O 6.008370 4.884804 3.874037 4.352096 5.615221 6 7 8 9 10 6 C 0.000000 7 H 4.886268 0.000000 8 H 2.159748 5.460919 0.000000 9 H 3.413299 3.582196 2.481949 0.000000 10 C 4.269896 1.104164 4.668622 2.772960 0.000000 11 C 3.805335 2.735372 5.359134 4.625147 2.738190 12 H 2.159753 4.929406 4.308603 4.985427 4.624486 13 H 1.088487 5.965490 2.485358 4.308838 5.354095 14 H 4.090908 3.812365 5.924561 5.551620 3.837285 15 H 4.566135 2.290804 5.979096 4.937342 2.738782 16 H 4.858934 1.749990 4.774206 2.487093 1.100737 17 O 4.451125 2.934898 5.740357 4.785033 2.665176 18 S 4.910805 2.481356 5.574101 4.059765 1.880664 19 O 6.321557 2.872160 6.848950 5.023931 2.650252 11 12 13 14 15 11 C 0.000000 12 H 2.790510 0.000000 13 H 4.688313 2.487769 0.000000 14 H 1.106837 2.507583 4.786685 0.000000 15 H 1.104120 3.606262 5.489031 1.802290 0.000000 16 H 3.837625 5.553166 5.926583 4.934089 3.791985 17 O 1.443926 3.723636 5.338413 2.002020 2.093183 18 S 2.735961 4.877868 5.896338 3.593606 3.068210 19 O 3.787749 6.226536 7.329258 4.610363 3.780242 16 17 18 19 16 H 0.000000 17 O 3.643757 0.000000 18 S 2.468826 1.684191 0.000000 19 O 2.887788 2.732255 1.455543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919623 0.7314009 0.6075459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9615373251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000213 -0.000133 0.000111 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693807404402E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898716 -0.000015043 0.002514689 2 6 0.000511073 -0.000560527 -0.000668327 3 6 0.001743794 -0.000646858 -0.005039152 4 6 0.002448161 -0.000380390 -0.004404361 5 6 0.000960236 -0.000050329 0.000183102 6 6 -0.000421350 -0.000039616 0.002698312 7 1 -0.000140402 -0.000480469 -0.000097802 8 1 -0.000203977 0.000025108 0.000454317 9 1 -0.000026562 -0.000042033 0.000059207 10 6 0.000857966 -0.002331069 -0.003221872 11 6 0.000966726 0.001186554 -0.001980768 12 1 0.000021491 -0.000008024 0.000173551 13 1 -0.000129263 0.000022716 0.000449218 14 1 -0.000017345 0.000074546 -0.000199758 15 1 -0.000211721 0.000177182 -0.000048431 16 1 -0.000014579 -0.000250091 -0.000387593 17 8 0.005302408 0.003574567 0.002498201 18 16 -0.008714886 -0.007385589 0.003261504 19 8 -0.002033053 0.007129366 0.003755961 ------------------------------------------------------------------- Cartesian Forces: Max 0.008714886 RMS 0.002485801 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 = 0.000000436 at pt 33 Maximum DWI gradient std dev = 0.003269421 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 4.84182 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789594 -1.115661 -0.402521 2 6 0 -1.589393 -1.547769 0.166488 3 6 0 -0.621153 -0.606855 0.545822 4 6 0 -0.902125 0.770713 0.422311 5 6 0 -2.131736 1.196495 -0.091994 6 6 0 -3.061861 0.251514 -0.533912 7 1 0 1.102414 -0.606275 1.864837 8 1 0 -3.515885 -1.848373 -0.752987 9 1 0 -1.391197 -2.611609 0.279490 10 6 0 0.769792 -0.988161 0.883064 11 6 0 0.261985 1.699328 0.624771 12 1 0 -2.346292 2.259947 -0.187520 13 1 0 -3.995368 0.578583 -0.988415 14 1 0 0.046173 2.753743 0.365377 15 1 0 0.690963 1.656705 1.641568 16 1 0 0.943073 -2.075035 0.928126 17 8 0 1.265867 1.334304 -0.343676 18 16 0 1.816475 -0.257938 -0.482011 19 8 0 3.187107 -0.570121 -0.102252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420822 1.402392 0.000000 4 C 2.793080 2.431695 1.411344 0.000000 5 C 2.423896 2.809259 2.437364 1.399194 0.000000 6 C 1.400200 2.428197 2.803512 2.418344 1.397645 7 H 4.533003 3.319131 2.170365 2.827571 4.187947 8 H 1.089583 2.155729 3.407015 3.882355 3.409399 9 H 2.158359 1.088029 2.164011 3.420481 3.897186 10 C 3.786583 2.528319 1.481166 2.470068 3.760628 11 C 4.276871 3.765802 2.470758 1.502820 2.548822 12 H 3.411375 3.898323 3.425266 2.162251 1.089077 13 H 2.160469 3.412314 3.891590 3.405174 2.158358 14 H 4.858347 4.606261 3.430962 2.198846 2.716155 15 H 4.896794 4.200540 2.836548 2.193057 3.344348 16 H 4.077232 2.696569 2.179108 3.429123 4.604129 17 O 4.738413 4.088902 2.849587 2.367395 3.409698 18 S 4.685923 3.699210 2.668373 3.044127 4.225619 19 O 6.009054 4.882926 3.863184 4.335299 5.604563 6 7 8 9 10 6 C 0.000000 7 H 4.881699 0.000000 8 H 2.159551 5.452018 0.000000 9 H 3.413241 3.571105 2.482506 0.000000 10 C 4.269213 1.104696 4.667296 2.769433 0.000000 11 C 3.806135 2.749526 5.362528 4.629947 2.747214 12 H 2.160053 4.931630 4.308828 4.986218 4.626698 13 H 1.088569 5.960899 2.485044 4.308899 5.353864 14 H 4.090202 3.828022 5.926084 5.555215 3.846228 15 H 4.559711 2.310892 5.976373 4.940562 2.752610 16 H 4.856941 1.749307 4.770725 2.481422 1.101523 17 O 4.465182 2.944503 5.758656 4.797766 2.672981 18 S 4.905140 2.477684 5.571084 4.050779 1.868743 19 O 6.317516 2.866477 6.854742 5.027352 2.643675 11 12 13 14 15 11 C 0.000000 12 H 2.788766 0.000000 13 H 4.688655 2.487543 0.000000 14 H 1.107091 2.504679 4.785199 0.000000 15 H 1.104407 3.596440 5.480954 1.802196 0.000000 16 H 3.847301 5.554877 5.924779 4.943503 3.807682 17 O 1.441843 3.732143 5.354194 2.001304 2.091806 18 S 2.733551 4.873920 5.893533 3.594755 3.072820 19 O 3.772970 6.215710 7.327533 4.596979 3.772320 16 17 18 19 16 H 0.000000 17 O 3.653118 0.000000 18 S 2.460317 1.690426 0.000000 19 O 2.891736 2.715931 1.456127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959914 0.7332167 0.6077190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0422994935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704899193584E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001135344 -0.000058782 0.002263208 2 6 0.000158069 -0.000500132 -0.000871577 3 6 0.001008859 -0.000611455 -0.003773254 4 6 0.001963406 -0.000341678 -0.003674949 5 6 0.000807116 -0.000092024 -0.000134775 6 6 -0.000649801 -0.000007972 0.002573912 7 1 -0.000137527 -0.000398998 -0.000059217 8 1 -0.000210898 0.000029445 0.000417752 9 1 -0.000020141 -0.000039964 -0.000019302 10 6 -0.000031212 -0.002429541 -0.001962410 11 6 0.000906798 0.000744009 -0.001821356 12 1 0.000037329 -0.000009693 0.000083445 13 1 -0.000142675 0.000023306 0.000448030 14 1 0.000018347 0.000036412 -0.000212663 15 1 -0.000177822 0.000137352 -0.000059274 16 1 -0.000081746 -0.000232776 -0.000267818 17 8 0.005152114 0.002437400 0.002320488 18 16 -0.005915373 -0.005286660 0.001346021 19 8 -0.001549497 0.006601753 0.003403738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006601753 RMS 0.001981439 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 = 0.000000156 at pt 33 Maximum DWI gradient std dev = 0.003182212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26863 NET REACTION COORDINATE UP TO THIS POINT = 5.11045 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793922 -1.115787 -0.395168 2 6 0 -1.589395 -1.549431 0.163425 3 6 0 -0.618578 -0.608926 0.534568 4 6 0 -0.896088 0.769456 0.410782 5 6 0 -2.129203 1.196185 -0.092867 6 6 0 -3.064477 0.251537 -0.525305 7 1 0 1.097292 -0.620805 1.863357 8 1 0 -3.525218 -1.847531 -0.737150 9 1 0 -1.392180 -2.613333 0.277554 10 6 0 0.768954 -0.996101 0.877282 11 6 0 0.264923 1.701166 0.618768 12 1 0 -2.344510 2.259734 -0.185763 13 1 0 -4.002044 0.579806 -0.970685 14 1 0 0.047351 2.754773 0.356513 15 1 0 0.684551 1.661616 1.639911 16 1 0 0.939252 -2.084049 0.918545 17 8 0 1.278676 1.339451 -0.338022 18 16 0 1.810181 -0.263748 -0.480935 19 8 0 3.184003 -0.553922 -0.093888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419388 1.401707 0.000000 4 C 2.793827 2.432919 1.411478 0.000000 5 C 2.424552 2.809891 2.435999 1.398690 0.000000 6 C 1.399896 2.427694 2.801098 2.417935 1.397891 7 H 4.526311 3.312160 2.170261 2.831318 4.187904 8 H 1.089585 2.155763 3.405873 3.883129 3.410010 9 H 2.158721 1.088029 2.163830 3.421566 3.897800 10 C 3.785173 2.525386 1.480744 2.471270 3.761200 11 C 4.280166 3.769909 2.474710 1.503093 2.548190 12 H 3.411739 3.898958 3.424461 2.162111 1.089093 13 H 2.160050 3.411852 3.889308 3.404612 2.158245 14 H 4.859948 4.608947 3.433604 2.198751 2.714503 15 H 4.894414 4.202578 2.841705 2.192060 3.337118 16 H 4.074305 2.692597 2.179510 3.430567 4.604163 17 O 4.755787 4.101574 2.856074 2.369641 3.419688 18 S 4.683064 3.691245 2.655045 3.030934 4.219093 19 O 6.011826 4.882886 3.854557 4.318931 5.594018 6 7 8 9 10 6 C 0.000000 7 H 4.877193 0.000000 8 H 2.159455 5.443813 0.000000 9 H 3.413010 3.561237 2.483129 0.000000 10 C 4.268377 1.104987 4.665966 2.765070 0.000000 11 C 3.807261 2.762859 5.366278 4.634363 2.756107 12 H 2.160208 4.933803 4.309028 4.986820 4.628627 13 H 1.088649 5.956215 2.484727 4.308785 5.353587 14 H 4.089898 3.842848 5.927947 5.558331 3.854993 15 H 4.553207 2.330178 5.973834 4.944089 2.766259 16 H 4.854844 1.748923 4.767469 2.475194 1.101969 17 O 4.481250 2.953231 5.778715 4.810083 2.681712 18 S 4.902017 2.476167 5.571400 4.043633 1.861517 19 O 6.314934 2.861755 6.863007 5.031957 2.640295 11 12 13 14 15 11 C 0.000000 12 H 2.787187 0.000000 13 H 4.689437 2.487102 0.000000 14 H 1.107340 2.502025 4.784301 0.000000 15 H 1.104711 3.586927 5.472632 1.802256 0.000000 16 H 3.856481 5.556172 5.922983 4.952330 3.822990 17 O 1.440131 3.741334 5.372460 2.000420 2.090214 18 S 2.730944 4.869964 5.893505 3.594490 3.077671 19 O 3.756904 6.203996 7.327578 4.581366 3.763234 16 17 18 19 16 H 0.000000 17 O 3.662584 0.000000 18 S 2.455719 1.695042 0.000000 19 O 2.899175 2.697172 1.456501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004502 0.7344006 0.6075786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0904518078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714154730568E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322323 -0.000035930 0.002018849 2 6 -0.000176571 -0.000430084 -0.000896114 3 6 0.000502491 -0.000608793 -0.002838581 4 6 0.001520760 -0.000365132 -0.003046323 5 6 0.000658499 -0.000127694 -0.000348760 6 6 -0.000836153 0.000056224 0.002408028 7 1 -0.000122812 -0.000320375 -0.000050058 8 1 -0.000208239 0.000034962 0.000369218 9 1 -0.000029422 -0.000037890 -0.000068117 10 6 -0.000370540 -0.002154214 -0.001438149 11 6 0.000812418 0.000361356 -0.001662329 12 1 0.000052537 -0.000008878 0.000010584 13 1 -0.000143671 0.000030330 0.000428945 14 1 0.000036268 0.000005006 -0.000207312 15 1 -0.000151887 0.000099530 -0.000066815 16 1 -0.000095704 -0.000196300 -0.000207458 17 8 0.004670244 0.001573665 0.002079165 18 16 -0.003752130 -0.003800825 0.000506018 19 8 -0.001043765 0.005925041 0.003009209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005925041 RMS 0.001611665 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003656797 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.37934 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799667 -1.115765 -0.387346 2 6 0 -1.590608 -1.551111 0.159946 3 6 0 -0.617174 -0.611385 0.524314 4 6 0 -0.890609 0.767840 0.399426 5 6 0 -2.126792 1.195737 -0.094550 6 6 0 -3.068220 0.251852 -0.515856 7 1 0 1.091906 -0.634648 1.861460 8 1 0 -3.536149 -1.846300 -0.720654 9 1 0 -1.393983 -2.615178 0.273676 10 6 0 0.767186 -1.004161 0.871788 11 6 0 0.267892 1.702001 0.612340 12 1 0 -2.341770 2.259463 -0.186537 13 1 0 -4.010100 0.581674 -0.951050 14 1 0 0.049189 2.754751 0.346585 15 1 0 0.678026 1.665737 1.637794 16 1 0 0.934730 -2.092934 0.909241 17 8 0 1.292076 1.343307 -0.332149 18 16 0 1.805658 -0.268712 -0.480471 19 8 0 3.181855 -0.536922 -0.085135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418429 1.401222 0.000000 4 C 2.794903 2.434108 1.411604 0.000000 5 C 2.425188 2.810238 2.434673 1.398305 0.000000 6 C 1.399647 2.427082 2.799064 2.417846 1.398108 7 H 4.520282 3.306197 2.170128 2.834586 4.187637 8 H 1.089579 2.155858 3.405199 3.884223 3.410614 9 H 2.158967 1.088042 2.163663 3.422574 3.898164 10 C 3.784219 2.522908 1.480359 2.472123 3.761445 11 C 4.283585 3.773781 2.478476 1.503367 2.547647 12 H 3.412061 3.899330 3.423640 2.161981 1.089123 13 H 2.159678 3.411309 3.887421 3.404361 2.158128 14 H 4.861639 4.611314 3.436059 2.198597 2.712935 15 H 4.892065 4.204622 2.846519 2.190980 3.330003 16 H 4.072066 2.689302 2.179807 3.431588 4.603897 17 O 4.774143 4.114569 2.863491 2.372862 3.430289 18 S 4.683503 3.686368 2.645209 3.019687 4.213990 19 O 6.017059 4.885187 3.848324 4.303738 5.584257 6 7 8 9 10 6 C 0.000000 7 H 4.872799 0.000000 8 H 2.159431 5.436388 0.000000 9 H 3.412667 3.552915 2.483696 0.000000 10 C 4.267724 1.105185 4.665165 2.761116 0.000000 11 C 3.808596 2.774748 5.370106 4.638379 2.764040 12 H 2.160251 4.935616 4.309190 4.987206 4.630000 13 H 1.088721 5.951481 2.484506 4.308583 5.353510 14 H 4.089810 3.856180 5.929867 5.560953 3.862742 15 H 4.546608 2.347998 5.971261 4.947755 2.779041 16 H 4.853095 1.748721 4.765097 2.469733 1.102225 17 O 4.498578 2.960454 5.799680 4.821985 2.689903 18 S 4.901728 2.475478 5.575068 4.038854 1.856856 19 O 6.314359 2.857738 6.873859 5.038471 2.639061 11 12 13 14 15 11 C 0.000000 12 H 2.785553 0.000000 13 H 4.690473 2.486520 0.000000 14 H 1.107582 2.499243 4.783717 0.000000 15 H 1.105026 3.577690 5.464049 1.802389 0.000000 16 H 3.864499 5.556936 5.921618 4.959921 3.837225 17 O 1.438636 3.750384 5.392234 1.999405 2.088466 18 S 2.728126 4.866130 5.896410 3.593123 3.082320 19 O 3.740378 6.191969 7.329754 4.564546 3.753578 16 17 18 19 16 H 0.000000 17 O 3.671034 0.000000 18 S 2.453080 1.698343 0.000000 19 O 2.908527 2.677226 1.456758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059756 0.7349165 0.6070931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135635539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000355 -0.000193 0.000072 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721948515227E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428750 0.000023336 0.001818079 2 6 -0.000440354 -0.000355888 -0.000812147 3 6 0.000191112 -0.000605838 -0.002228105 4 6 0.001136027 -0.000399115 -0.002529837 5 6 0.000501171 -0.000143733 -0.000460741 6 6 -0.000952953 0.000133744 0.002199052 7 1 -0.000107519 -0.000256161 -0.000052630 8 1 -0.000200214 0.000040647 0.000325990 9 1 -0.000046045 -0.000033646 -0.000086372 10 6 -0.000447260 -0.001792317 -0.001248719 11 6 0.000665297 0.000085484 -0.001482082 12 1 0.000059433 -0.000007885 -0.000035262 13 1 -0.000135535 0.000037819 0.000396210 14 1 0.000039240 -0.000016466 -0.000188735 15 1 -0.000132259 0.000067357 -0.000070043 16 1 -0.000087096 -0.000159116 -0.000177988 17 8 0.003986484 0.000957893 0.001785485 18 16 -0.002032614 -0.002727570 0.000210887 19 8 -0.000568164 0.005151458 0.002636959 ------------------------------------------------------------------- Cartesian Forces: Max 0.005151458 RMS 0.001320459 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004439250 at pt 72 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 = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 5.64832 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806810 -1.115435 -0.378934 2 6 0 -1.593107 -1.552749 0.156376 3 6 0 -0.616657 -0.614242 0.514506 4 6 0 -0.885825 0.765803 0.388209 5 6 0 -2.124676 1.195211 -0.096852 6 6 0 -3.073069 0.252574 -0.505755 7 1 0 1.086279 -0.647900 1.858820 8 1 0 -3.548639 -1.844563 -0.703324 9 1 0 -1.397066 -2.617090 0.268714 10 6 0 0.765013 -1.012036 0.865836 11 6 0 0.270599 1.701906 0.605633 12 1 0 -2.338336 2.259206 -0.189301 13 1 0 -4.019305 0.584288 -0.930070 14 1 0 0.051219 2.753797 0.336114 15 1 0 0.671264 1.668948 1.635273 16 1 0 0.930093 -2.101469 0.899396 17 8 0 1.305295 1.345999 -0.326330 18 16 0 1.803104 -0.272890 -0.480211 19 8 0 3.180938 -0.519684 -0.076008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417892 1.400895 0.000000 4 C 2.796024 2.435093 1.411710 0.000000 5 C 2.425689 2.810334 2.433517 1.398009 0.000000 6 C 1.399438 2.426499 2.797546 2.417977 1.398291 7 H 4.514673 3.300935 2.169862 2.837330 4.187116 8 H 1.089572 2.156002 3.404896 3.885361 3.411116 9 H 2.159119 1.088060 2.163528 3.423392 3.898295 10 C 3.783922 2.521197 1.480096 2.472671 3.761517 11 C 4.286867 3.777302 2.481949 1.503622 2.547070 12 H 3.412277 3.899469 3.422898 2.161842 1.089166 13 H 2.159388 3.410826 3.886038 3.404336 2.158031 14 H 4.863187 4.613291 3.438251 2.198383 2.711304 15 H 4.889460 4.206405 2.850932 2.189832 3.322945 16 H 4.070730 2.686952 2.180005 3.432218 4.603502 17 O 4.792790 4.127527 2.871140 2.376594 3.440944 18 S 4.687371 3.684770 2.638413 3.010543 4.210670 19 O 6.024933 4.890065 3.844395 4.290284 5.575916 6 7 8 9 10 6 C 0.000000 7 H 4.868494 0.000000 8 H 2.159441 5.429461 0.000000 9 H 3.412296 3.545863 2.484134 0.000000 10 C 4.267479 1.105361 4.665079 2.758141 0.000000 11 C 3.809969 2.785211 5.373769 4.642020 2.770854 12 H 2.160219 4.937008 4.309289 4.987388 4.630887 13 H 1.088779 5.946694 2.484404 4.308369 5.353805 14 H 4.089748 3.868013 5.931638 5.563138 3.869316 15 H 4.539839 2.364317 5.968364 4.951322 2.790788 16 H 4.851935 1.748643 4.763797 2.465623 1.102381 17 O 4.516397 2.966223 5.820866 4.833519 2.696941 18 S 4.904470 2.474982 5.582212 4.036985 1.853594 19 O 6.316144 2.854399 6.887383 5.047382 2.639351 11 12 13 14 15 11 C 0.000000 12 H 2.783711 0.000000 13 H 4.691559 2.485909 0.000000 14 H 1.107810 2.496128 4.783216 0.000000 15 H 1.105341 3.568637 5.455172 1.802545 0.000000 16 H 3.871291 5.557282 5.920877 4.966218 3.850267 17 O 1.437296 3.758826 5.412584 1.998358 2.086667 18 S 2.725334 4.862886 5.902336 3.591145 3.086595 19 O 3.724268 6.180409 7.334281 4.547600 3.743936 16 17 18 19 16 H 0.000000 17 O 3.678073 0.000000 18 S 2.451360 1.700674 0.000000 19 O 2.918863 2.657343 1.456954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127948 0.7347556 0.6062344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141409457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000394 -0.000191 0.000038 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728522633059E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458136 0.000088860 0.001661721 2 6 -0.000620202 -0.000281270 -0.000679863 3 6 0.000015437 -0.000586364 -0.001847964 4 6 0.000813211 -0.000415942 -0.002115586 5 6 0.000339203 -0.000139787 -0.000487159 6 6 -0.000999146 0.000203827 0.001962718 7 1 -0.000095316 -0.000209532 -0.000058211 8 1 -0.000188214 0.000045859 0.000293123 9 1 -0.000062407 -0.000027835 -0.000083731 10 6 -0.000419818 -0.001467888 -0.001190735 11 6 0.000491489 -0.000091092 -0.001291687 12 1 0.000056954 -0.000007442 -0.000055802 13 1 -0.000121657 0.000042956 0.000354882 14 1 0.000033791 -0.000028676 -0.000163746 15 1 -0.000116789 0.000041529 -0.000069619 16 1 -0.000072714 -0.000127907 -0.000164670 17 8 0.003220443 0.000536096 0.001461181 18 16 -0.000657295 -0.001908645 0.000150331 19 8 -0.000158836 0.004333254 0.002324817 ------------------------------------------------------------------- Cartesian Forces: Max 0.004333254 RMS 0.001087070 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005383609 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 5.91730 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815245 -1.114708 -0.369798 2 6 0 -1.596849 -1.554282 0.152958 3 6 0 -0.616773 -0.617432 0.504660 4 6 0 -0.881837 0.763374 0.377092 5 6 0 -2.123053 1.194683 -0.099517 6 6 0 -3.078923 0.253751 -0.495204 7 1 0 1.080362 -0.660936 1.855276 8 1 0 -3.562614 -1.842274 -0.684828 9 1 0 -1.401646 -2.618988 0.263455 10 6 0 0.762718 -1.019681 0.858968 11 6 0 0.272792 1.701021 0.598786 12 1 0 -2.334647 2.259024 -0.193277 13 1 0 -4.029392 0.587625 -0.908321 14 1 0 0.053069 2.752100 0.325550 15 1 0 0.664206 1.671181 1.632395 16 1 0 0.925580 -2.109675 0.888318 17 8 0 1.317641 1.347679 -0.320888 18 16 0 1.802710 -0.276252 -0.479928 19 8 0 3.181420 -0.502830 -0.066392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396778 0.000000 3 C 2.417693 1.400690 0.000000 4 C 2.796981 2.435777 1.411793 0.000000 5 C 2.425998 2.810239 2.432627 1.397784 0.000000 6 C 1.399262 2.426034 2.796583 2.418223 1.398430 7 H 4.509170 3.295969 2.169406 2.839703 4.186455 8 H 1.089568 2.156167 3.404865 3.886341 3.411457 9 H 2.159197 1.088077 2.163430 3.423958 3.898238 10 C 3.784272 2.520279 1.479977 2.473066 3.761619 11 C 4.289808 3.780386 2.485037 1.503827 2.546385 12 H 3.412360 3.899426 3.422310 2.161699 1.089212 13 H 2.159189 3.410475 3.885183 3.404449 2.157964 14 H 4.864457 4.614862 3.440134 2.198121 2.709565 15 H 4.886362 4.207697 2.854898 2.188641 3.315929 16 H 4.070208 2.685492 2.180099 3.432568 4.603126 17 O 4.811080 4.140068 2.878394 2.380398 3.451202 18 S 4.694747 3.686585 2.634333 3.003681 4.209511 19 O 6.035433 4.897502 3.842591 4.279020 5.569568 6 7 8 9 10 6 C 0.000000 7 H 4.864264 0.000000 8 H 2.159453 5.422630 0.000000 9 H 3.411957 3.539523 2.484413 0.000000 10 C 4.267742 1.105543 4.665669 2.756245 0.000000 11 C 3.811220 2.794598 5.377076 4.645284 2.776678 12 H 2.160145 4.938119 4.309313 4.987393 4.631500 13 H 1.088819 5.941881 2.484400 4.308187 5.354536 14 H 4.089592 3.878687 5.933154 5.564947 3.874851 15 H 4.532858 2.379419 5.964889 4.954522 2.801541 16 H 4.851388 1.748659 4.763421 2.462892 1.102484 17 O 4.533966 2.970947 5.841674 4.844629 2.702664 18 S 4.910344 2.474459 5.592952 4.038431 1.851192 19 O 6.320459 2.851710 6.903519 5.058797 2.640747 11 12 13 14 15 11 C 0.000000 12 H 2.781630 0.000000 13 H 4.692526 2.485362 0.000000 14 H 1.108018 2.492688 4.782664 0.000000 15 H 1.105641 3.559741 5.446025 1.802697 0.000000 16 H 3.877030 5.557378 5.920734 4.971402 3.862232 17 O 1.436092 3.766436 5.432635 1.997354 2.084933 18 S 2.722844 4.860814 5.911278 3.589005 3.090404 19 O 3.709385 6.170164 7.341236 4.531530 3.734778 16 17 18 19 16 H 0.000000 17 O 3.683637 0.000000 18 S 2.450080 1.702274 0.000000 19 O 2.929545 2.638716 1.457118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208755 0.7339313 0.6049876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0923535866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734082201657E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001424614 0.000140790 0.001534504 2 6 -0.000722192 -0.000210475 -0.000539339 3 6 -0.000077189 -0.000547294 -0.001603465 4 6 0.000550986 -0.000407953 -0.001779443 5 6 0.000185247 -0.000123920 -0.000452383 6 6 -0.000990385 0.000252808 0.001723489 7 1 -0.000085480 -0.000178605 -0.000064451 8 1 -0.000172468 0.000049913 0.000268249 9 1 -0.000073943 -0.000021641 -0.000071010 10 6 -0.000359289 -0.001208482 -0.001183497 11 6 0.000322869 -0.000191986 -0.001108313 12 1 0.000047877 -0.000007200 -0.000058512 13 1 -0.000105695 0.000045005 0.000310406 14 1 0.000025274 -0.000033724 -0.000137540 15 1 -0.000102957 0.000021568 -0.000066600 16 1 -0.000059081 -0.000103107 -0.000161048 17 8 0.002475023 0.000259815 0.001125057 18 16 0.000405291 -0.001259702 0.000170943 19 8 0.000160726 0.003524191 0.002092952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524191 RMS 0.000906300 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006397165 at pt 36 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.18622 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824749 -1.113577 -0.359908 2 6 0 -1.601679 -1.555652 0.149859 3 6 0 -0.617331 -0.620827 0.494512 4 6 0 -0.878714 0.760662 0.366135 5 6 0 -2.122096 1.194214 -0.102256 6 6 0 -3.085617 0.255356 -0.484407 7 1 0 1.074198 -0.674181 1.850730 8 1 0 -3.577816 -1.839482 -0.665044 9 1 0 -1.407657 -2.620784 0.258455 10 6 0 0.760454 -1.027108 0.850899 11 6 0 0.274317 1.699510 0.591929 12 1 0 -2.331161 2.258951 -0.197682 13 1 0 -4.040065 0.591548 -0.886376 14 1 0 0.054509 2.749874 0.315283 15 1 0 0.656968 1.672407 1.629180 16 1 0 0.921272 -2.117607 0.875410 17 8 0 1.328557 1.348520 -0.316192 18 16 0 1.804562 -0.278723 -0.479526 19 8 0 3.183303 -0.487026 -0.056086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396851 0.000000 3 C 2.417753 1.400580 0.000000 4 C 2.797671 2.436137 1.411848 0.000000 5 C 2.426108 2.810010 2.432040 1.397625 0.000000 6 C 1.399117 2.425719 2.796142 2.418507 1.398523 7 H 4.503530 3.290938 2.168743 2.841948 4.185851 8 H 1.089567 2.156327 3.405020 3.887059 3.411621 9 H 2.159212 1.088092 2.163370 3.424260 3.898044 10 C 3.785131 2.520018 1.479989 2.473457 3.761897 11 C 4.292279 3.782970 2.487668 1.503962 2.545587 12 H 3.412314 3.899246 3.421910 2.161564 1.089257 13 H 2.159077 3.410275 3.884818 3.404632 2.157928 14 H 4.865415 4.616045 3.441674 2.197830 2.707772 15 H 4.882676 4.208353 2.858361 2.187437 3.309038 16 H 4.070229 2.684678 2.180077 3.432746 4.602834 17 O 4.828435 4.151831 2.884797 2.383945 3.460721 18 S 4.705509 3.691768 2.632746 2.999240 4.210763 19 O 6.048270 4.907182 3.842640 4.270244 5.565605 6 7 8 9 10 6 C 0.000000 7 H 4.860141 0.000000 8 H 2.159453 5.415559 0.000000 9 H 3.411682 3.533301 2.484526 0.000000 10 C 4.268491 1.105737 4.666757 2.755268 0.000000 11 C 3.812249 2.803355 5.379905 4.648138 2.781697 12 H 2.160048 4.939203 4.309261 4.987258 4.632039 13 H 1.088841 5.937130 2.484466 4.308049 5.355666 14 H 4.089317 3.888639 5.934393 5.566429 3.879540 15 H 4.525729 2.393666 5.960723 4.957121 2.811371 16 H 4.851311 1.748747 4.763627 2.461246 1.102567 17 O 4.550631 2.975159 5.861532 4.855149 2.707111 18 S 4.919260 2.473845 5.607172 4.043293 1.849398 19 O 6.327239 2.849438 6.921900 5.072355 2.642822 11 12 13 14 15 11 C 0.000000 12 H 2.779384 0.000000 13 H 4.693278 2.484932 0.000000 14 H 1.108203 2.489088 4.782039 0.000000 15 H 1.105914 3.551109 5.436763 1.802836 0.000000 16 H 3.881919 5.557347 5.921003 4.975680 3.873272 17 O 1.435026 3.773124 5.451626 1.996434 2.083365 18 S 2.720859 4.860395 5.923054 3.587033 3.093626 19 O 3.696358 6.161960 7.350494 4.517166 3.726345 16 17 18 19 16 H 0.000000 17 O 3.687796 0.000000 18 S 2.448989 1.703286 0.000000 19 O 2.939943 2.622398 1.457264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2300075 0.7324968 0.6033691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0487172793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000482 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000104 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738826237766E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344574 0.000170864 0.001419630 2 6 -0.000759638 -0.000148119 -0.000414301 3 6 -0.000123420 -0.000493507 -0.001428620 4 6 0.000347158 -0.000379011 -0.001499951 5 6 0.000052869 -0.000104320 -0.000380711 6 6 -0.000946156 0.000276000 0.001504754 7 1 -0.000076571 -0.000159289 -0.000071075 8 1 -0.000153770 0.000052181 0.000247088 9 1 -0.000079081 -0.000015877 -0.000056095 10 6 -0.000295122 -0.001007932 -0.001193464 11 6 0.000183185 -0.000240709 -0.000945951 12 1 0.000035925 -0.000006737 -0.000051283 13 1 -0.000090724 0.000044305 0.000267867 14 1 0.000016921 -0.000033890 -0.000113392 15 1 -0.000088964 0.000006800 -0.000061838 16 1 -0.000048005 -0.000083122 -0.000162858 17 8 0.001824021 0.000090797 0.000795736 18 16 0.001167654 -0.000746920 0.000198462 19 8 0.000378292 0.002778485 0.001945999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778485 RMS 0.000774654 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007348639 at pt 36 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.45511 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834968 -1.112114 -0.349401 2 6 0 -1.607323 -1.556819 0.147155 3 6 0 -0.618194 -0.624263 0.484036 4 6 0 -0.876459 0.757819 0.355505 5 6 0 -2.121895 1.193836 -0.104776 6 6 0 -3.092918 0.257290 -0.473541 7 1 0 1.067958 -0.687931 1.845138 8 1 0 -3.593759 -1.836320 -0.644222 9 1 0 -1.414771 -2.622409 0.253992 10 6 0 0.758309 -1.034303 0.841520 11 6 0 0.275167 1.697552 0.585167 12 1 0 -2.328251 2.258992 -0.201850 13 1 0 -4.051019 0.595844 -0.864709 14 1 0 0.055457 2.747335 0.305615 15 1 0 0.649842 1.672653 1.625629 16 1 0 0.917195 -2.125283 0.860309 17 8 0 1.337705 1.348720 -0.312609 18 16 0 1.808532 -0.280257 -0.479014 19 8 0 3.186376 -0.472847 -0.044860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396941 0.000000 3 C 2.417996 1.400545 0.000000 4 C 2.798089 2.436211 1.411867 0.000000 5 C 2.426051 2.809691 2.431728 1.397527 0.000000 6 C 1.399005 2.425541 2.796131 2.418789 1.398568 7 H 4.497641 3.285612 2.167894 2.844285 4.185496 8 H 1.089567 2.156461 3.405295 3.887509 3.411632 9 H 2.159175 1.088105 2.163341 3.424328 3.897752 10 C 3.786289 2.520195 1.480097 2.473939 3.762400 11 C 4.294250 3.785044 2.489808 1.504023 2.544732 12 H 3.412168 3.898969 3.421680 2.161450 1.089294 13 H 2.159037 3.410202 3.884850 3.404848 2.157918 14 H 4.866103 4.616893 3.442864 2.197529 2.706038 15 H 4.878481 4.208346 2.861289 2.186260 3.302438 16 H 4.070460 2.684201 2.179923 3.432826 4.602610 17 O 4.844405 4.162540 2.890129 2.387062 3.469297 18 S 4.719203 3.699968 2.633402 2.997198 4.214411 19 O 6.062837 4.918477 3.844140 4.263971 5.564096 6 7 8 9 10 6 C 0.000000 7 H 4.856193 0.000000 8 H 2.159438 5.408079 0.000000 9 H 3.411473 3.526740 2.484495 0.000000 10 C 4.269607 1.105941 4.668100 2.754913 0.000000 11 C 3.813033 2.811863 5.382215 4.650551 2.786067 12 H 2.159941 4.940521 4.309151 4.987015 4.632630 13 H 1.088847 5.932561 2.484577 4.307952 5.357073 14 H 4.088970 3.898249 5.935391 5.567620 3.883553 15 H 4.518630 2.407356 5.955944 4.958989 2.820320 16 H 4.851476 1.748885 4.764013 2.460248 1.102649 17 O 4.565911 2.979360 5.879948 4.864877 2.710445 18 S 4.930841 2.473122 5.624355 4.051253 1.848070 19 O 6.336118 2.847112 6.941795 5.087286 2.645073 11 12 13 14 15 11 C 0.000000 12 H 2.777120 0.000000 13 H 4.693803 2.484627 0.000000 14 H 1.108363 2.485571 4.781393 0.000000 15 H 1.106148 3.542952 5.427651 1.802962 0.000000 16 H 3.886125 5.557245 5.921433 4.979226 3.883492 17 O 1.434110 3.778901 5.469002 1.995617 2.082032 18 S 2.719451 4.861849 5.937225 3.585419 3.096118 19 O 3.685471 6.156191 7.361666 4.505003 3.718563 16 17 18 19 16 H 0.000000 17 O 3.690700 0.000000 18 S 2.447936 1.703800 0.000000 19 O 2.949416 2.609095 1.457407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2398515 0.7305608 0.6014403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9858587016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000513 -0.000197 -0.000020 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742942728192E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.86D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235043 0.000180524 0.001306668 2 6 -0.000748492 -0.000097754 -0.000316549 3 6 -0.000144390 -0.000433156 -0.001287485 4 6 0.000198169 -0.000337887 -0.001265060 5 6 -0.000048889 -0.000085487 -0.000291628 6 6 -0.000882634 0.000276778 0.001321144 7 1 -0.000067871 -0.000147129 -0.000077705 8 1 -0.000133977 0.000052279 0.000226556 9 1 -0.000078438 -0.000011028 -0.000043376 10 6 -0.000238314 -0.000854173 -0.001202080 11 6 0.000083349 -0.000256098 -0.000812439 12 1 0.000024102 -0.000005885 -0.000039792 13 1 -0.000078299 0.000041677 0.000230905 14 1 0.000010222 -0.000031232 -0.000092973 15 1 -0.000074352 -0.000003496 -0.000056168 16 1 -0.000039596 -0.000066396 -0.000166267 17 8 0.001303538 -0.000004674 0.000491033 18 16 0.001656293 -0.000357997 0.000203816 19 8 0.000494621 0.002141134 0.001871398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141134 RMS 0.000683483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008123721 at pt 36 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.72401 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845487 -1.110433 -0.338542 2 6 0 -1.613444 -1.557778 0.144820 3 6 0 -0.619255 -0.627593 0.473365 4 6 0 -0.874980 0.754996 0.345393 5 6 0 -2.122429 1.193560 -0.106826 6 6 0 -3.100563 0.259424 -0.462712 7 1 0 1.061869 -0.702286 1.838538 8 1 0 -3.609856 -1.832953 -0.622895 9 1 0 -1.422510 -2.623826 0.250075 10 6 0 0.756324 -1.041241 0.830903 11 6 0 0.275466 1.695318 0.578552 12 1 0 -2.326123 2.259131 -0.205286 13 1 0 -4.061978 0.600290 -0.843589 14 1 0 0.055961 2.744674 0.296710 15 1 0 0.643201 1.672032 1.621731 16 1 0 0.913357 -2.132680 0.843001 17 8 0 1.345020 1.348471 -0.310408 18 16 0 1.814263 -0.280899 -0.478464 19 8 0 3.190246 -0.460586 -0.032522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.418354 1.400570 0.000000 4 C 2.798301 2.436079 1.411851 0.000000 5 C 2.425879 2.809315 2.431615 1.397487 0.000000 6 C 1.398924 2.425456 2.796413 2.419059 1.398575 7 H 4.491514 3.279916 2.166900 2.846846 4.185502 8 H 1.089565 2.156564 3.405638 3.887751 3.411532 9 H 2.159095 1.088115 2.163336 3.424224 3.897397 10 C 3.787537 2.520580 1.480255 2.474538 3.763096 11 C 4.295771 3.786652 2.491487 1.504026 2.543895 12 H 3.411959 3.898625 3.421571 2.161363 1.089325 13 H 2.159051 3.410210 3.885152 3.405080 2.157925 14 H 4.866600 4.617475 3.443735 2.197235 2.704474 15 H 4.873985 4.207776 2.863707 2.185147 3.296293 16 H 4.070620 2.683784 2.179637 3.432847 4.602395 17 O 4.858740 4.172053 2.894392 2.389705 3.476873 18 S 4.735079 3.710536 2.635941 2.997306 4.220152 19 O 6.078324 4.930590 3.846571 4.259873 5.564731 6 7 8 9 10 6 C 0.000000 7 H 4.852471 0.000000 8 H 2.159416 5.400192 0.000000 9 H 3.411313 3.519613 2.484359 0.000000 10 C 4.270918 1.106154 4.669461 2.754861 0.000000 11 C 3.813606 2.820372 5.384041 4.652529 2.789921 12 H 2.159828 4.942236 4.309005 4.986697 4.633317 13 H 1.088842 5.928265 2.484712 4.307879 5.358599 14 H 4.088622 3.907763 5.936207 5.568559 3.887032 15 H 4.511777 2.420676 5.950778 4.960141 2.828437 16 H 4.851660 1.749050 4.764257 2.459484 1.102745 17 O 4.579566 2.983914 5.896601 4.873655 2.712909 18 S 4.944462 2.472278 5.643651 4.061622 1.847104 19 O 6.346475 2.844164 6.962278 5.102645 2.647006 11 12 13 14 15 11 C 0.000000 12 H 2.774987 0.000000 13 H 4.694145 2.484427 0.000000 14 H 1.108497 2.482353 4.780804 0.000000 15 H 1.106342 3.535472 5.418961 1.803078 0.000000 16 H 3.889783 5.557081 5.921797 4.982183 3.892973 17 O 1.433353 3.783867 5.484496 1.994906 2.080962 18 S 2.718568 4.865098 5.953152 3.584217 3.097764 19 O 3.676585 6.152807 7.374147 4.495089 3.711072 16 17 18 19 16 H 0.000000 17 O 3.692573 0.000000 18 S 2.446833 1.703901 0.000000 19 O 2.957476 2.598993 1.457560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2500300 0.7282774 0.5993001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9088071164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746589449996E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111857 0.000176547 0.001192796 2 6 -0.000705299 -0.000060407 -0.000248996 3 6 -0.000150527 -0.000373865 -0.001164970 4 6 0.000096769 -0.000293305 -0.001068623 5 6 -0.000118181 -0.000068709 -0.000198505 6 6 -0.000810844 0.000263333 0.001176000 7 1 -0.000059428 -0.000138600 -0.000083497 8 1 -0.000115139 0.000050286 0.000205577 9 1 -0.000073786 -0.000007313 -0.000034503 10 6 -0.000191742 -0.000736365 -0.001198532 11 6 0.000022218 -0.000251998 -0.000709026 12 1 0.000014126 -0.000004697 -0.000027241 13 1 -0.000068394 0.000038059 0.000201055 14 1 0.000005544 -0.000027412 -0.000076736 15 1 -0.000059686 -0.000010128 -0.000050578 16 1 -0.000033423 -0.000052099 -0.000168392 17 8 0.000913261 -0.000056205 0.000223693 18 16 0.001921876 -0.000082605 0.000186887 19 8 0.000524513 0.001635482 0.001843592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921876 RMS 0.000620111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008711012 at pt 36 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 = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 6.99299 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855937 -1.108639 -0.327617 2 6 0 -1.619723 -1.558546 0.142744 3 6 0 -0.620427 -0.630728 0.462664 4 6 0 -0.874118 0.752300 0.335933 5 6 0 -2.123583 1.193382 -0.108225 6 6 0 -3.108309 0.261650 -0.451949 7 1 0 1.056118 -0.717193 1.831043 8 1 0 -3.625597 -1.829520 -0.601649 9 1 0 -1.430415 -2.625039 0.246522 10 6 0 0.754510 -1.047912 0.819255 11 6 0 0.275405 1.692949 0.572081 12 1 0 -2.324812 2.259354 -0.207673 13 1 0 -4.072742 0.604727 -0.823055 14 1 0 0.056144 2.742023 0.288568 15 1 0 0.637369 1.670715 1.617465 16 1 0 0.909747 -2.139779 0.823767 17 8 0 1.350652 1.347915 -0.309715 18 16 0 1.821288 -0.280793 -0.477949 19 8 0 3.194471 -0.450191 -0.018979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.418770 1.400638 0.000000 4 C 2.798392 2.435828 1.411802 0.000000 5 C 2.425649 2.808909 2.431619 1.397495 0.000000 6 C 1.398872 2.425420 2.796858 2.419319 1.398555 7 H 4.485222 3.273889 2.165811 2.849663 4.185876 8 H 1.089559 2.156636 3.406011 3.887864 3.411370 9 H 2.158985 1.088124 2.163348 3.424015 3.897007 10 C 3.788711 2.520991 1.480423 2.475237 3.763913 11 C 4.296935 3.787882 2.492781 1.503991 2.543133 12 H 3.411723 3.898243 3.421527 2.161303 1.089348 13 H 2.159096 3.410253 3.885602 3.405323 2.157943 14 H 4.866980 4.617865 3.444343 2.196958 2.703135 15 H 4.869429 4.206827 2.865703 2.184126 3.290701 16 H 4.070542 2.683252 2.179235 3.432824 4.602137 17 O 4.871382 4.180353 2.897714 2.391907 3.483502 18 S 4.752301 3.722696 2.639921 2.999150 4.227517 19 O 6.093952 4.942779 3.849418 4.257390 5.566956 6 7 8 9 10 6 C 0.000000 7 H 4.848983 0.000000 8 H 2.159395 5.392004 0.000000 9 H 3.411182 3.511898 2.484163 0.000000 10 C 4.272269 1.106372 4.670676 2.754859 0.000000 11 C 3.814023 2.829007 5.385466 4.654119 2.793377 12 H 2.159713 4.944379 4.308845 4.986334 4.634092 13 H 1.088831 5.924265 2.484858 4.307816 5.360108 14 H 4.088322 3.917314 5.936893 5.569288 3.890109 15 H 4.505335 2.433736 5.945502 4.960717 2.835806 16 H 4.851710 1.749223 4.764180 2.458668 1.102856 17 O 4.591572 2.989024 5.911376 4.881403 2.714764 18 S 4.959421 2.471310 5.664134 4.073564 1.846409 19 O 6.357611 2.840145 6.982505 5.117619 2.648267 11 12 13 14 15 11 C 0.000000 12 H 2.773077 0.000000 13 H 4.694360 2.484299 0.000000 14 H 1.108608 2.479551 4.780317 0.000000 15 H 1.106500 3.528759 5.410880 1.803189 0.000000 16 H 3.893012 5.556853 5.921954 4.984683 3.901797 17 O 1.432748 3.788161 5.498095 1.994299 2.080143 18 S 2.718083 4.869860 5.970163 3.583392 3.098517 19 O 3.669243 6.151400 7.387271 4.487083 3.703372 16 17 18 19 16 H 0.000000 17 O 3.693669 0.000000 18 S 2.445650 1.703670 0.000000 19 O 2.963932 2.591791 1.457731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2602282 0.7258067 0.5970563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8237289537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749882294379E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987192 0.000166115 0.001079755 2 6 -0.000645082 -0.000034507 -0.000208660 3 6 -0.000147240 -0.000320333 -0.001056111 4 6 0.000032449 -0.000251220 -0.000905446 5 6 -0.000159434 -0.000053877 -0.000109349 6 6 -0.000737499 0.000244241 0.001064432 7 1 -0.000051640 -0.000131561 -0.000087663 8 1 -0.000098487 0.000046797 0.000184460 9 1 -0.000067038 -0.000004676 -0.000029477 10 6 -0.000154876 -0.000645694 -0.001178596 11 6 -0.000008553 -0.000237937 -0.000631872 12 1 0.000006555 -0.000003346 -0.000015143 13 1 -0.000060225 0.000034231 0.000178006 14 1 0.000002669 -0.000023540 -0.000064365 15 1 -0.000045803 -0.000013955 -0.000045888 16 1 -0.000028946 -0.000040009 -0.000167849 17 8 0.000630276 -0.000085877 -0.000001463 18 16 0.002027438 0.000095153 0.000160172 19 8 0.000492627 0.001259997 0.001835056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027438 RMS 0.000573055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009196815 at pt 36 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.26207 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.866060 -1.106798 -0.316868 2 6 0 -1.625917 -1.559155 0.140774 3 6 0 -0.621642 -0.633632 0.452063 4 6 0 -0.873700 0.749786 0.327178 5 6 0 -2.125208 1.193300 -0.108872 6 6 0 -3.115978 0.263908 -0.441224 7 1 0 1.050796 -0.732536 1.822818 8 1 0 -3.640645 -1.826098 -0.580961 9 1 0 -1.438145 -2.626072 0.243064 10 6 0 0.752855 -1.054338 0.806833 11 6 0 0.275173 1.690540 0.565707 12 1 0 -2.324237 2.259654 -0.208835 13 1 0 -4.083188 0.609082 -0.802999 14 1 0 0.056141 2.739454 0.281076 15 1 0 0.632557 1.668893 1.612811 16 1 0 0.906335 -2.146583 0.803028 17 8 0 1.354840 1.347127 -0.310540 18 16 0 1.829165 -0.280132 -0.477509 19 8 0 3.198676 -0.441358 -0.004244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419205 1.400736 0.000000 4 C 2.798427 2.435526 1.411727 0.000000 5 C 2.425401 2.808491 2.431673 1.397540 0.000000 6 C 1.398841 2.425400 2.797365 2.419572 1.398518 7 H 4.478849 3.267624 2.164671 2.852700 4.186558 8 H 1.089550 2.156684 3.406390 3.887914 3.411184 9 H 2.158856 1.088133 2.163372 3.423754 3.896603 10 C 3.789723 2.521315 1.480573 2.476007 3.764789 11 C 4.297834 3.788830 2.493785 1.503936 2.542466 12 H 3.411486 3.897843 3.421508 2.161266 1.089365 13 H 2.159159 3.410299 3.886106 3.405571 2.157965 14 H 4.867284 4.618122 3.444754 2.196704 2.702025 15 H 4.865022 4.205698 2.867398 2.183213 3.285673 16 H 4.070170 2.682527 2.178741 3.432770 4.601807 17 O 4.882395 4.187490 2.900250 2.393719 3.489279 18 S 4.770148 3.735741 2.644904 3.002287 4.236031 19 O 6.109138 4.954513 3.852274 4.255926 5.570170 6 7 8 9 10 6 C 0.000000 7 H 4.845698 0.000000 8 H 2.159381 5.383646 0.000000 9 H 3.411064 3.503702 2.483945 0.000000 10 C 4.273556 1.106594 4.671662 2.754753 0.000000 11 C 3.814327 2.837819 5.386577 4.655395 2.796547 12 H 2.159597 4.946884 4.308686 4.985949 4.634934 13 H 1.088817 5.920528 2.485004 4.307751 5.361514 14 H 4.088079 3.926960 5.937474 5.569848 3.892902 15 H 4.499395 2.446608 5.940358 4.960921 2.842545 16 H 4.851560 1.749391 4.763734 2.457652 1.102983 17 O 4.602027 2.994771 5.924302 4.888104 2.716237 18 S 4.975111 2.470228 5.685027 4.086315 1.845907 19 O 6.368925 2.834841 7.001886 5.131690 2.648704 11 12 13 14 15 11 C 0.000000 12 H 2.771414 0.000000 13 H 4.694488 2.484216 0.000000 14 H 1.108697 2.477181 4.779933 0.000000 15 H 1.106625 3.522786 5.403480 1.803295 0.000000 16 H 3.895921 5.556562 5.921854 4.986845 3.910059 17 O 1.432279 3.791920 5.509935 1.993791 2.079545 18 S 2.717856 4.875802 5.987701 3.582871 3.098388 19 O 3.662882 6.151414 7.400472 4.480457 3.694996 16 17 18 19 16 H 0.000000 17 O 3.694212 0.000000 18 S 2.444387 1.703184 0.000000 19 O 2.968890 2.586934 1.457921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2702411 0.7232805 0.5947996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7362699796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752898698289E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868844 0.000154307 0.000970320 2 6 -0.000579098 -0.000017115 -0.000189582 3 6 -0.000138166 -0.000274428 -0.000959180 4 6 -0.000005957 -0.000214356 -0.000769854 5 6 -0.000179640 -0.000040532 -0.000028156 6 6 -0.000666538 0.000225171 0.000978352 7 1 -0.000044853 -0.000125003 -0.000089888 8 1 -0.000084304 0.000042599 0.000163939 9 1 -0.000059661 -0.000002886 -0.000027534 10 6 -0.000126077 -0.000575111 -0.001142961 11 6 -0.000018934 -0.000220003 -0.000574865 12 1 0.000001246 -0.000002014 -0.000004108 13 1 -0.000053099 0.000030682 0.000160458 14 1 0.000001177 -0.000020157 -0.000055177 15 1 -0.000033287 -0.000015790 -0.000042402 16 1 -0.000025686 -0.000030055 -0.000164507 17 8 0.000425982 -0.000107168 -0.000186157 18 16 0.002030657 0.000195662 0.000135688 19 8 0.000425082 0.000996197 0.001825614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030657 RMS 0.000534895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009677040 at pt 36 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.53122 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875706 -1.104939 -0.306464 2 6 0 -1.631875 -1.559637 0.138762 3 6 0 -0.622850 -0.636311 0.441638 4 6 0 -0.873574 0.747464 0.319131 5 6 0 -2.127161 1.193314 -0.108717 6 6 0 -3.123453 0.266177 -0.430491 7 1 0 1.045915 -0.748189 1.814037 8 1 0 -3.654826 -1.822715 -0.561153 9 1 0 -1.445495 -2.626960 0.239432 10 6 0 0.751339 -1.060554 0.793888 11 6 0 0.274917 1.688147 0.559373 12 1 0 -2.324270 2.260037 -0.208692 13 1 0 -4.093255 0.613346 -0.783262 14 1 0 0.056070 2.736994 0.274077 15 1 0 0.628868 1.666737 1.607751 16 1 0 0.903082 -2.153113 0.781220 17 8 0 1.357823 1.346123 -0.312827 18 16 0 1.837545 -0.279116 -0.477142 19 8 0 3.202607 -0.433682 0.011584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419634 1.400855 0.000000 4 C 2.798447 2.435214 1.411631 0.000000 5 C 2.425158 2.808076 2.431741 1.397611 0.000000 6 C 1.398829 2.425376 2.797875 2.419819 1.398470 7 H 4.472462 3.261220 2.163510 2.855899 4.187460 8 H 1.089539 2.156715 3.406761 3.887941 3.410996 9 H 2.158716 1.088141 2.163404 3.423475 3.896199 10 C 3.790541 2.521504 1.480695 2.476826 3.765684 11 C 4.298538 3.789573 2.494584 1.503872 2.541885 12 H 3.411262 3.897440 3.421489 2.161248 1.089378 13 H 2.159228 3.410333 3.886609 3.405819 2.157986 14 H 4.867524 4.618279 3.445024 2.196474 2.701106 15 H 4.860911 4.204566 2.868911 2.182415 3.281171 16 H 4.069517 2.681599 2.178182 3.432693 4.601405 17 O 4.891883 4.193526 2.902125 2.395182 3.494298 18 S 4.788095 3.749126 2.650526 3.006341 4.245312 19 O 6.123531 4.965497 3.854883 4.254990 5.573868 6 7 8 9 10 6 C 0.000000 7 H 4.842569 0.000000 8 H 2.159375 5.375230 0.000000 9 H 3.410950 3.495181 2.483725 0.000000 10 C 4.274731 1.106821 4.672399 2.754474 0.000000 11 C 3.814544 2.846814 5.387449 4.656428 2.799523 12 H 2.159482 4.949647 4.308535 4.985559 4.635824 13 H 1.088802 5.916993 2.485145 4.307681 5.362782 14 H 4.087874 3.936720 5.937955 5.570269 3.895506 15 H 4.493986 2.459339 5.935525 4.960959 2.848770 16 H 4.851205 1.749550 4.762946 2.456396 1.103119 17 O 4.611069 3.001163 5.935474 4.893769 2.717487 18 S 4.991094 2.469050 5.705777 4.099293 1.845537 19 O 6.379989 2.828263 7.020101 5.144632 2.648336 11 12 13 14 15 11 C 0.000000 12 H 2.769974 0.000000 13 H 4.694549 2.484156 0.000000 14 H 1.108769 2.475192 4.779618 0.000000 15 H 1.106723 3.517456 5.396761 1.803395 0.000000 16 H 3.898600 5.556224 5.921510 4.988764 3.917857 17 O 1.431921 3.795246 5.520193 1.993373 2.079132 18 S 2.717774 4.882629 6.005380 3.582583 3.097422 19 O 3.656993 6.152317 7.413342 4.474682 3.685599 16 17 18 19 16 H 0.000000 17 O 3.694371 0.000000 18 S 2.443064 1.702508 0.000000 19 O 2.972641 2.583829 1.458128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799610 0.7207889 0.5925942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6506476703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000108 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755688971034E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760769 0.000143706 0.000866667 2 6 -0.000514473 -0.000005431 -0.000185259 3 6 -0.000126064 -0.000236004 -0.000872916 4 6 -0.000027611 -0.000183299 -0.000656349 5 6 -0.000185607 -0.000028381 0.000043547 6 6 -0.000600145 0.000208731 0.000910055 7 1 -0.000039187 -0.000118575 -0.000090317 8 1 -0.000072398 0.000038315 0.000144603 9 1 -0.000052546 -0.000001647 -0.000027724 10 6 -0.000103598 -0.000519153 -0.001094972 11 6 -0.000017231 -0.000201741 -0.000532000 12 1 -0.000002227 -0.000000820 0.000005669 13 1 -0.000046643 0.000027604 0.000146930 14 1 0.000000641 -0.000017411 -0.000048408 15 1 -0.000022363 -0.000016327 -0.000040026 16 1 -0.000023266 -0.000022053 -0.000158890 17 8 0.000276283 -0.000126780 -0.000335266 18 16 0.001974563 0.000239843 0.000119771 19 8 0.000342640 0.000819423 0.001804887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974563 RMS 0.000501811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010211414 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 7.80043 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884809 -1.103068 -0.296518 2 6 0 -1.637517 -1.560012 0.136584 3 6 0 -0.624020 -0.638788 0.431430 4 6 0 -0.873630 0.745326 0.311770 5 6 0 -2.129325 1.193429 -0.107750 6 6 0 -3.130667 0.268464 -0.419711 7 1 0 1.041434 -0.764044 1.804865 8 1 0 -3.668079 -1.819369 -0.542425 9 1 0 -1.452370 -2.627731 0.235405 10 6 0 0.749940 -1.066602 0.780633 11 6 0 0.274738 1.685793 0.553030 12 1 0 -2.324776 2.260514 -0.207223 13 1 0 -4.102917 0.617547 -0.763702 14 1 0 0.056017 2.734639 0.267420 15 1 0 0.626331 1.664378 1.602281 16 1 0 0.899947 -2.159399 0.758721 17 8 0 1.359795 1.344884 -0.316489 18 16 0 1.846186 -0.277917 -0.476824 19 8 0 3.206116 -0.426762 0.028360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420048 1.400987 0.000000 4 C 2.798467 2.434912 1.411523 0.000000 5 C 2.424931 2.807670 2.431806 1.397699 0.000000 6 C 1.398830 2.425343 2.798362 2.420057 1.398415 7 H 4.466109 3.254767 2.162348 2.859196 4.188498 8 H 1.089527 2.156734 3.407119 3.887962 3.410814 9 H 2.158569 1.088149 2.163442 3.423198 3.895803 10 C 3.791172 2.521548 1.480788 2.477680 3.766581 11 C 4.299094 3.790171 2.495241 1.503806 2.541372 12 H 3.411055 3.897044 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887087 3.406063 2.158003 14 H 4.867698 4.618356 3.445194 2.196265 2.700334 15 H 4.857191 4.203566 2.870339 2.181733 3.277140 16 H 4.068629 2.680493 2.177579 3.432603 4.600947 17 O 4.899952 4.198521 2.903422 2.396324 3.498638 18 S 4.805798 3.762475 2.656514 3.011031 4.255087 19 O 6.136962 4.975616 3.857119 4.254227 5.577677 6 7 8 9 10 6 C 0.000000 7 H 4.839550 0.000000 8 H 2.159379 5.366842 0.000000 9 H 3.410836 3.486487 2.483513 0.000000 10 C 4.275786 1.107050 4.672904 2.754009 0.000000 11 C 3.814686 2.855978 5.388133 4.657281 2.802373 12 H 2.159369 4.952557 4.308395 4.985173 4.636749 13 H 1.088788 5.913602 2.485278 4.307603 5.363912 14 H 4.087680 3.946590 5.938327 5.570572 3.897993 15 H 4.489105 2.471960 5.931123 4.961003 2.854581 16 H 4.850677 1.749699 4.761876 2.454911 1.103262 17 O 4.618829 3.008168 5.945002 4.898421 2.718614 18 S 5.007081 2.467802 5.726036 4.112099 1.845257 19 O 6.390535 2.820563 7.037024 5.156416 2.647283 11 12 13 14 15 11 C 0.000000 12 H 2.768711 0.000000 13 H 4.694550 2.484109 0.000000 14 H 1.108824 2.473511 4.779334 0.000000 15 H 1.106799 3.512651 5.390689 1.803488 0.000000 16 H 3.901114 5.555854 5.920967 4.990511 3.925268 17 O 1.431654 3.798208 5.529036 1.993039 2.078876 18 S 2.717757 4.890117 6.022955 3.582471 3.095679 19 O 3.651185 6.153676 7.425626 4.469310 3.674968 16 17 18 19 16 H 0.000000 17 O 3.694257 0.000000 18 S 2.441703 1.701695 0.000000 19 O 2.975546 2.581967 1.458347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2893439 0.7183854 0.5904797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5695818193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758287036699E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664476 0.000135244 0.000770152 2 6 -0.000454829 0.000002643 -0.000189957 3 6 -0.000112892 -0.000204162 -0.000796060 4 6 -0.000039022 -0.000157523 -0.000560423 5 6 -0.000182495 -0.000017293 0.000105563 6 6 -0.000539330 0.000195318 0.000853647 7 1 -0.000034586 -0.000112212 -0.000089316 8 1 -0.000062439 0.000034294 0.000126776 9 1 -0.000046128 -0.000000724 -0.000029194 10 6 -0.000085908 -0.000473775 -0.001038796 11 6 -0.000009124 -0.000184931 -0.000498576 12 1 -0.000004313 0.000000172 0.000014163 13 1 -0.000040719 0.000025004 0.000136173 14 1 0.000000719 -0.000015264 -0.000043378 15 1 -0.000013027 -0.000016087 -0.000038508 16 1 -0.000021411 -0.000015711 -0.000151713 17 8 0.000164104 -0.000147116 -0.000454165 18 16 0.001887389 0.000246168 0.000113614 19 8 0.000258485 0.000705954 0.001769997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887389 RMS 0.000472101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010812235 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.06966 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893347 -1.101178 -0.287099 2 6 0 -1.642811 -1.560297 0.134152 3 6 0 -0.625131 -0.641091 0.421461 4 6 0 -0.873792 0.743353 0.305064 5 6 0 -2.131614 1.193648 -0.105984 6 6 0 -3.137587 0.270783 -0.408861 7 1 0 1.037296 -0.780014 1.795439 8 1 0 -3.680405 -1.816044 -0.524892 9 1 0 -1.458741 -2.628406 0.230826 10 6 0 0.748640 -1.072516 0.767241 11 6 0 0.274698 1.683484 0.546644 12 1 0 -2.325637 2.261096 -0.204444 13 1 0 -4.112167 0.621721 -0.744221 14 1 0 0.056045 2.732376 0.260983 15 1 0 0.624931 1.661912 1.596404 16 1 0 0.896894 -2.165467 0.735840 17 8 0 1.360906 1.343378 -0.321430 18 16 0 1.854926 -0.276670 -0.476517 19 8 0 3.209134 -0.420261 0.045920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420442 1.401128 0.000000 4 C 2.798491 2.434626 1.411405 0.000000 5 C 2.424719 2.807278 2.431863 1.397800 0.000000 6 C 1.398841 2.425299 2.798818 2.420285 1.398354 7 H 4.459828 3.248336 2.161198 2.862537 4.189599 8 H 1.089514 2.156742 3.407462 3.887984 3.410643 9 H 2.158418 1.088156 2.163486 3.422928 3.895420 10 C 3.791639 2.521462 1.480857 2.478562 3.767477 11 C 4.299532 3.790660 2.495798 1.503740 2.540905 12 H 3.410866 3.896658 3.421427 2.161249 1.089396 13 H 2.159366 3.410346 3.887534 3.406298 2.158017 14 H 4.867796 4.618358 3.445291 2.196076 2.699666 15 H 4.853919 4.202792 2.871753 2.181165 3.273521 16 H 4.067560 2.679246 2.176952 3.432511 4.600455 17 O 4.906699 4.202523 2.904195 2.397165 3.502361 18 S 4.823047 3.775550 2.662677 3.016159 4.265165 19 O 6.149376 4.984861 3.858936 4.253403 5.581342 6 7 8 9 10 6 C 0.000000 7 H 4.836606 0.000000 8 H 2.159390 5.358544 0.000000 9 H 3.410721 3.477754 2.483310 0.000000 10 C 4.276731 1.107281 4.673209 2.753374 0.000000 11 C 3.814760 2.865286 5.388666 4.657998 2.805141 12 H 2.159257 4.955522 4.308266 4.984797 4.637706 13 H 1.088774 5.910304 2.485401 4.307517 5.364923 14 H 4.087470 3.956550 5.938584 5.570769 3.900408 15 H 4.484737 2.484484 5.927225 4.961182 2.860054 16 H 4.850020 1.749841 4.760589 2.453236 1.103408 17 O 4.625423 3.015734 5.952996 4.902088 2.719672 18 S 5.022894 2.466507 5.745598 4.124486 1.845040 19 O 6.400409 2.811960 7.052644 5.167123 2.645708 11 12 13 14 15 11 C 0.000000 12 H 2.767582 0.000000 13 H 4.694492 2.484069 0.000000 14 H 1.108867 2.472071 4.779046 0.000000 15 H 1.106854 3.508266 5.385222 1.803572 0.000000 16 H 3.903504 5.555475 5.920277 4.992132 3.932349 17 O 1.431458 3.800854 5.536611 1.992782 2.078752 18 S 2.717753 4.898101 6.040279 3.582490 3.093217 19 O 3.645186 6.155165 7.437170 4.464005 3.662997 16 17 18 19 16 H 0.000000 17 O 3.693931 0.000000 18 S 2.440326 1.700784 0.000000 19 O 2.977951 2.580953 1.458575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983788 0.7160983 0.5884785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4946274897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760717549153E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579857 0.000128786 0.000681515 2 6 -0.000401728 0.000008394 -0.000199270 3 6 -0.000099813 -0.000177624 -0.000727420 4 6 -0.000044162 -0.000136315 -0.000478672 5 6 -0.000174004 -0.000007344 0.000158177 6 6 -0.000484265 0.000184522 0.000805108 7 1 -0.000030875 -0.000105967 -0.000087276 8 1 -0.000054119 0.000030683 0.000110597 9 1 -0.000040559 0.000000054 -0.000031260 10 6 -0.000071764 -0.000436103 -0.000978348 11 6 0.000001877 -0.000170209 -0.000471340 12 1 -0.000005400 0.000000935 0.000021433 13 1 -0.000035282 0.000022797 0.000127284 14 1 0.000001160 -0.000013619 -0.000039571 15 1 -0.000005169 -0.000015426 -0.000037606 16 1 -0.000019935 -0.000010723 -0.000143651 17 8 0.000078393 -0.000168261 -0.000547430 18 16 0.001786067 0.000229257 0.000115424 19 8 0.000179432 0.000636163 0.001722306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786067 RMS 0.000445038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011463532 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.33892 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901328 -1.099258 -0.278246 2 6 0 -1.647752 -1.560502 0.131413 3 6 0 -0.626173 -0.643244 0.411743 4 6 0 -0.874006 0.741524 0.298980 5 6 0 -2.133961 1.193972 -0.103446 6 6 0 -3.144194 0.273148 -0.397936 7 1 0 1.033441 -0.796027 1.785872 8 1 0 -3.691839 -1.812726 -0.508609 9 1 0 -1.464622 -2.629002 0.225600 10 6 0 0.747423 -1.078323 0.753842 11 6 0 0.274834 1.681217 0.540195 12 1 0 -2.326752 2.261787 -0.200395 13 1 0 -4.121001 0.625899 -0.724762 14 1 0 0.056194 2.730183 0.254675 15 1 0 0.624623 1.659404 1.590137 16 1 0 0.893896 -2.171342 0.712811 17 8 0 1.361275 1.341576 -0.327543 18 16 0 1.863660 -0.275473 -0.476189 19 8 0 3.211633 -0.413914 0.064107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420819 1.401274 0.000000 4 C 2.798518 2.434355 1.411283 0.000000 5 C 2.424523 2.806900 2.431914 1.397907 0.000000 6 C 1.398859 2.425246 2.799247 2.420501 1.398289 7 H 4.453643 3.241983 2.160068 2.865879 4.190710 8 H 1.089500 2.156742 3.407792 3.888004 3.410480 9 H 2.158264 1.088164 2.163534 3.422668 3.895050 10 C 3.791969 2.521265 1.480910 2.479471 3.768374 11 C 4.299871 3.791066 2.496284 1.503675 2.540467 12 H 3.410693 3.896284 3.421387 2.161261 1.089402 13 H 2.159432 3.410329 3.887954 3.406523 2.158025 14 H 4.867809 4.618290 3.445331 2.195905 2.699069 15 H 4.851124 4.202304 2.873202 2.180706 3.270265 16 H 4.066360 2.677896 2.176313 3.432423 4.599950 17 O 4.912217 4.205584 2.904479 2.397722 3.505521 18 S 4.839723 3.788205 2.668885 3.021586 4.275416 19 O 6.160779 4.993277 3.860337 4.252370 5.584689 6 7 8 9 10 6 C 0.000000 7 H 4.833714 0.000000 8 H 2.159406 5.350383 0.000000 9 H 3.410606 3.469087 2.483116 0.000000 10 C 4.277587 1.107512 4.673348 2.752596 0.000000 11 C 3.814774 2.874706 5.389074 4.658612 2.807855 12 H 2.159148 4.958466 4.308145 4.984432 4.638692 13 H 1.088761 5.907066 2.485516 4.307426 5.365836 14 H 4.087225 3.966576 5.938719 5.570870 3.902779 15 H 4.480862 2.496915 5.923872 4.961585 2.865244 16 H 4.849275 1.749979 4.759143 2.451414 1.103553 17 O 4.630955 3.023795 5.959560 4.904808 2.720683 18 S 5.038424 2.465190 5.764353 4.136311 1.844866 19 O 6.409531 2.802678 7.067008 5.176877 2.643767 11 12 13 14 15 11 C 0.000000 12 H 2.766547 0.000000 13 H 4.694377 2.484033 0.000000 14 H 1.108897 2.470813 4.778731 0.000000 15 H 1.106891 3.504210 5.380320 1.803646 0.000000 16 H 3.905797 5.555102 5.919491 4.993654 3.939140 17 O 1.431321 3.803222 5.543043 1.992597 2.078742 18 S 2.717727 4.906456 6.057263 3.582606 3.090092 19 O 3.638822 6.156546 7.447889 4.458526 3.649663 16 17 18 19 16 H 0.000000 17 O 3.693423 0.000000 18 S 2.438952 1.699804 0.000000 19 O 2.980147 2.580496 1.458807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070683 0.7139401 0.5866019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4265551137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000370 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762999779189E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506228 0.000123961 0.000601133 2 6 -0.000355280 0.000012629 -0.000210036 3 6 -0.000087491 -0.000155446 -0.000665989 4 6 -0.000045508 -0.000118816 -0.000408725 5 6 -0.000162356 0.000001372 0.000201931 6 6 -0.000434701 0.000175450 0.000761873 7 1 -0.000027874 -0.000099917 -0.000084559 8 1 -0.000047158 0.000027518 0.000096098 9 1 -0.000035827 0.000000776 -0.000033455 10 6 -0.000060251 -0.000404163 -0.000916801 11 6 0.000013750 -0.000157593 -0.000448214 12 1 -0.000005775 0.000001450 0.000027529 13 1 -0.000030323 0.000020885 0.000119648 14 1 0.000001796 -0.000012371 -0.000036617 15 1 0.000001341 -0.000014554 -0.000037131 16 1 -0.000018704 -0.000006801 -0.000135245 17 8 0.000012193 -0.000189314 -0.000618717 18 16 0.001680294 0.000199973 0.000122565 19 8 0.000108102 0.000594960 0.001664712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680294 RMS 0.000420270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012144185 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.60819 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908775 -1.097303 -0.269975 2 6 0 -1.652353 -1.560634 0.128341 3 6 0 -0.627141 -0.645271 0.402279 4 6 0 -0.874236 0.739821 0.293480 5 6 0 -2.136315 1.194398 -0.100180 6 6 0 -3.150484 0.275567 -0.386940 7 1 0 1.029820 -0.812030 1.776246 8 1 0 -3.702435 -1.809402 -0.493585 9 1 0 -1.470045 -2.629528 0.219691 10 6 0 0.746278 -1.084045 0.740531 11 6 0 0.275163 1.678988 0.533673 12 1 0 -2.328039 2.262589 -0.195143 13 1 0 -4.129423 0.630102 -0.705304 14 1 0 0.056492 2.728044 0.248428 15 1 0 0.625340 1.656902 1.583503 16 1 0 0.890935 -2.177043 0.689804 17 8 0 1.361001 1.339456 -0.334715 18 16 0 1.872318 -0.274388 -0.475815 19 8 0 3.213607 -0.407533 0.082773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421179 1.401425 0.000000 4 C 2.798544 2.434097 1.411160 0.000000 5 C 2.424339 2.806536 2.431965 1.398017 0.000000 6 C 1.398883 2.425189 2.799655 2.420704 1.398221 7 H 4.447576 3.235746 2.158961 2.869193 4.191794 8 H 1.089487 2.156736 3.408108 3.888022 3.410325 9 H 2.158108 1.088171 2.163586 3.422418 3.894695 10 C 3.792190 2.520981 1.480951 2.480405 3.769276 11 C 4.300128 3.791407 2.496718 1.503612 2.540044 12 H 3.410531 3.895924 3.421347 2.161277 1.089406 13 H 2.159495 3.410302 3.888354 3.406736 2.158028 14 H 4.867733 4.618152 3.445327 2.195749 2.698517 15 H 4.848813 4.202133 2.874717 2.180350 3.267329 16 H 4.065072 2.676475 2.175672 3.432345 4.599449 17 O 4.916601 4.207760 2.904309 2.398015 3.508171 18 S 4.855760 3.800360 2.675051 3.027208 4.285740 19 O 6.171205 5.000928 3.861340 4.251032 5.587604 6 7 8 9 10 6 C 0.000000 7 H 4.830857 0.000000 8 H 2.159425 5.342389 0.000000 9 H 3.410491 3.460562 2.482928 0.000000 10 C 4.278374 1.107743 4.673353 2.751705 0.000000 11 C 3.814732 2.884210 5.389379 4.659147 2.810533 12 H 2.159041 4.961337 4.308032 4.984080 4.639706 13 H 1.088748 5.903865 2.485623 4.307330 5.366675 14 H 4.086934 3.976647 5.938731 5.570881 3.905124 15 H 4.477453 2.509258 5.921080 4.962268 2.870195 16 H 4.848478 1.750116 4.757585 2.449485 1.103695 17 O 4.635524 3.032282 5.964807 4.906631 2.721654 18 S 5.053601 2.463867 5.782253 4.147506 1.844724 19 O 6.417858 2.792919 7.080187 5.185808 2.641595 11 12 13 14 15 11 C 0.000000 12 H 2.765578 0.000000 13 H 4.694210 2.484002 0.000000 14 H 1.108918 2.469694 4.778373 0.000000 15 H 1.106913 3.500412 5.375940 1.803707 0.000000 16 H 3.908008 5.554750 5.918647 4.995096 3.945677 17 O 1.431231 3.805347 5.548448 1.992479 2.078829 18 S 2.717655 4.915081 6.073850 3.582785 3.086361 19 O 3.631987 6.157647 7.457737 4.452714 3.634997 16 17 18 19 16 H 0.000000 17 O 3.692745 0.000000 18 S 2.437596 1.698778 0.000000 19 O 2.982357 2.580391 1.459042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154188 0.7119143 0.5848543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3656368562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765149456346E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442501 0.000120224 0.000529111 2 6 -0.000315095 0.000015808 -0.000220196 3 6 -0.000076220 -0.000136788 -0.000610908 4 6 -0.000044457 -0.000104368 -0.000348881 5 6 -0.000149028 0.000008724 0.000237346 6 6 -0.000390166 0.000167397 0.000722371 7 1 -0.000025415 -0.000094136 -0.000081454 8 1 -0.000041316 0.000024788 0.000083257 9 1 -0.000031847 0.000001488 -0.000035466 10 6 -0.000050684 -0.000376600 -0.000856490 11 6 0.000025330 -0.000146801 -0.000427921 12 1 -0.000005651 0.000001719 0.000032514 13 1 -0.000025830 0.000019181 0.000112878 14 1 0.000002510 -0.000011421 -0.000034278 15 1 0.000006632 -0.000013587 -0.000036939 16 1 -0.000017634 -0.000003702 -0.000126887 17 8 -0.000038860 -0.000209118 -0.000670857 18 16 0.001575373 0.000165785 0.000132602 19 8 0.000044858 0.000571408 0.001600199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600199 RMS 0.000397530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012837998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.87746 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915718 -1.095309 -0.262278 2 6 0 -1.656635 -1.560700 0.124936 3 6 0 -0.628033 -0.647190 0.393069 4 6 0 -0.874456 0.738224 0.288522 5 6 0 -2.138636 1.194919 -0.096240 6 6 0 -3.156455 0.278041 -0.375889 7 1 0 1.026392 -0.827988 1.766621 8 1 0 -3.712253 -1.806066 -0.479790 9 1 0 -1.475055 -2.629993 0.213103 10 6 0 0.745196 -1.089697 0.727371 11 6 0 0.275692 1.676792 0.527076 12 1 0 -2.329426 2.263493 -0.188772 13 1 0 -4.137436 0.634339 -0.685845 14 1 0 0.056952 2.725942 0.242189 15 1 0 0.627002 1.654441 1.576530 16 1 0 0.888001 -2.182583 0.666934 17 8 0 1.360174 1.337013 -0.342829 18 16 0 1.880853 -0.273451 -0.475376 19 8 0 3.215060 -0.400993 0.101791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421527 1.401577 0.000000 4 C 2.798566 2.433848 1.411037 0.000000 5 C 2.424163 2.806186 2.432018 1.398129 0.000000 6 C 1.398911 2.425129 2.800047 2.420894 1.398149 7 H 4.441635 3.229649 2.157882 2.872459 4.192828 8 H 1.089475 2.156725 3.408415 3.888034 3.410175 9 H 2.157951 1.088178 2.163640 3.422176 3.894353 10 C 3.792325 2.520628 1.480989 2.481361 3.770185 11 C 4.300316 3.791696 2.497112 1.503548 2.539627 12 H 3.410380 3.895576 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888738 3.406938 2.158028 14 H 4.867567 4.617946 3.445285 2.195607 2.697994 15 H 4.846979 4.202292 2.876317 2.180091 3.264671 16 H 4.063727 2.675009 2.175038 3.432282 4.598966 17 O 4.919952 4.209119 2.903718 2.398066 3.510366 18 S 4.871135 3.811982 2.681117 3.032944 4.296062 19 O 6.180700 5.007881 3.861971 4.249332 5.590010 6 7 8 9 10 6 C 0.000000 7 H 4.828028 0.000000 8 H 2.159447 5.334581 0.000000 9 H 3.410378 3.452228 2.482743 0.000000 10 C 4.279108 1.107973 4.673251 2.750727 0.000000 11 C 3.814640 2.893777 5.389600 4.659623 2.813186 12 H 2.158937 4.964105 4.307925 4.983739 4.640744 13 H 1.088736 5.900687 2.485722 4.307231 5.367455 14 H 4.086590 3.986744 5.938624 5.570810 3.907453 15 H 4.474479 2.521528 5.918843 4.963260 2.874950 16 H 4.847656 1.750255 4.755952 2.447483 1.103832 17 O 4.639229 3.041122 5.968854 4.907618 2.722581 18 S 5.068383 2.462553 5.799290 4.158054 1.844607 19 O 6.425376 2.782849 7.092258 5.194035 2.639297 11 12 13 14 15 11 C 0.000000 12 H 2.764651 0.000000 13 H 4.693995 2.483974 0.000000 14 H 1.108929 2.468681 4.777964 0.000000 15 H 1.106921 3.496813 5.372041 1.803757 0.000000 16 H 3.910148 5.554427 5.917776 4.996466 3.951992 17 O 1.431183 3.807262 5.552939 1.992425 2.079000 18 S 2.717517 4.923888 6.090007 3.582998 3.082082 19 O 3.624630 6.158347 7.466691 4.446469 3.619076 16 17 18 19 16 H 0.000000 17 O 3.691900 0.000000 18 S 2.436270 1.697725 0.000000 19 O 2.984736 2.580495 1.459279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3234366 0.7100197 0.5832354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3118313096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000308 -0.000189 -0.000156 Rot= 1.000000 -0.000178 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767179528291E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387539 0.000117138 0.000465334 2 6 -0.000280482 0.000018204 -0.000228479 3 6 -0.000066087 -0.000121040 -0.000561530 4 6 -0.000041853 -0.000092372 -0.000297885 5 6 -0.000134922 0.000014624 0.000265008 6 6 -0.000350157 0.000159791 0.000685615 7 1 -0.000023368 -0.000088689 -0.000078191 8 1 -0.000036388 0.000022456 0.000072014 9 1 -0.000028519 0.000002203 -0.000037106 10 6 -0.000042634 -0.000352477 -0.000798876 11 6 0.000035911 -0.000137449 -0.000409653 12 1 -0.000005188 0.000001760 0.000036448 13 1 -0.000021769 0.000017617 0.000106726 14 1 0.000003220 -0.000010694 -0.000032397 15 1 0.000010820 -0.000012579 -0.000036911 16 1 -0.000016668 -0.000001216 -0.000118836 17 8 -0.000077576 -0.000226648 -0.000706148 18 16 0.001473860 0.000131509 0.000143565 19 8 -0.000010661 0.000557860 0.001531301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531301 RMS 0.000376526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013540214 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.14675 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922195 -1.093276 -0.255131 2 6 0 -1.660626 -1.560706 0.121215 3 6 0 -0.628850 -0.649018 0.384107 4 6 0 -0.874645 0.736716 0.284059 5 6 0 -2.140895 1.195523 -0.091688 6 6 0 -3.162112 0.280569 -0.364796 7 1 0 1.023125 -0.843883 1.757033 8 1 0 -3.721364 -1.802714 -0.467160 9 1 0 -1.479699 -2.630400 0.205872 10 6 0 0.744170 -1.095292 0.714399 11 6 0 0.276416 1.674624 0.520402 12 1 0 -2.330857 2.264490 -0.181382 13 1 0 -4.145049 0.638611 -0.666392 14 1 0 0.057576 2.723866 0.235914 15 1 0 0.629512 1.652053 1.569249 16 1 0 0.885087 -2.187977 0.644265 17 8 0 1.358880 1.334251 -0.351757 18 16 0 1.889235 -0.272676 -0.474863 19 8 0 3.216000 -0.394218 0.121053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.421864 1.401731 0.000000 4 C 2.798582 2.433605 1.410917 0.000000 5 C 2.423994 2.805849 2.432076 1.398241 0.000000 6 C 1.398941 2.425069 2.800430 2.421072 1.398076 7 H 4.435826 3.223701 2.156830 2.875670 4.193801 8 H 1.089463 2.156710 3.408712 3.888039 3.410028 9 H 2.157792 1.088185 2.163697 3.421941 3.894023 10 C 3.792391 2.520223 1.481026 2.482340 3.771102 11 C 4.300446 3.791944 2.497478 1.503486 2.539209 12 H 3.410236 3.895240 3.421277 2.161314 1.089413 13 H 2.159616 3.410232 3.889113 3.407129 2.158025 14 H 4.867313 4.617676 3.445213 2.195477 2.697485 15 H 4.845598 4.202780 2.878014 2.179918 3.262252 16 H 4.062349 2.673519 2.174414 3.432234 4.598506 17 O 4.922380 4.209738 2.902744 2.397904 3.512165 18 S 4.885850 3.823067 2.687046 3.038728 4.306319 19 O 6.189316 5.014197 3.862252 4.247230 5.591856 6 7 8 9 10 6 C 0.000000 7 H 4.825221 0.000000 8 H 2.159469 5.326966 0.000000 9 H 3.410266 3.444107 2.482559 0.000000 10 C 4.279801 1.108200 4.673064 2.749682 0.000000 11 C 3.814504 2.903397 5.389750 4.660054 2.815824 12 H 2.158835 4.966752 4.307821 4.983411 4.641805 13 H 1.088724 5.897525 2.485814 4.307130 5.368191 14 H 4.086190 3.996864 5.938403 5.570663 3.909773 15 H 4.471903 2.533751 5.917137 4.964572 2.879552 16 H 4.846828 1.750399 4.754270 2.445433 1.103964 17 O 4.642174 3.050246 5.971829 4.907845 2.723461 18 S 5.082746 2.461257 5.815488 4.167971 1.844509 19 O 6.432084 2.772604 7.103300 5.201663 2.636950 11 12 13 14 15 11 C 0.000000 12 H 2.763750 0.000000 13 H 4.693735 2.483950 0.000000 14 H 1.108933 2.467747 4.777500 0.000000 15 H 1.106918 3.493361 5.368575 1.803794 0.000000 16 H 3.912225 5.554137 5.916898 4.997772 3.958124 17 O 1.431169 3.809006 5.556630 1.992430 2.079240 18 S 2.717300 4.932800 6.105712 3.583217 3.077317 19 O 3.616731 6.158556 7.474747 4.439739 3.602002 16 17 18 19 16 H 0.000000 17 O 3.690884 0.000000 18 S 2.434982 1.696658 0.000000 19 O 2.987386 2.580707 1.459517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3311275 0.7082519 0.5817422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2648843590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769100461271E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340218 0.000114336 0.000409505 2 6 -0.000250742 0.000020001 -0.000234229 3 6 -0.000057082 -0.000107717 -0.000517218 4 6 -0.000038266 -0.000082369 -0.000254755 5 6 -0.000120629 0.000019053 0.000285498 6 6 -0.000314182 0.000152284 0.000650975 7 1 -0.000021646 -0.000083607 -0.000074949 8 1 -0.000032198 0.000020480 0.000062280 9 1 -0.000025737 0.000002917 -0.000038274 10 6 -0.000035753 -0.000331104 -0.000744820 11 6 0.000045096 -0.000129166 -0.000392883 12 1 -0.000004495 0.000001602 0.000039391 13 1 -0.000018105 0.000016149 0.000101034 14 1 0.000003871 -0.000010126 -0.000030877 15 1 0.000014017 -0.000011550 -0.000036940 16 1 -0.000015775 0.000000837 -0.000111241 17 8 -0.000105924 -0.000241172 -0.000726562 18 16 0.001377271 0.000099950 0.000154412 19 8 -0.000059503 0.000549204 0.001459653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459653 RMS 0.000356962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014264488 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.41605 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928247 -1.091208 -0.248494 2 6 0 -1.664353 -1.560658 0.117205 3 6 0 -0.629593 -0.650770 0.375379 4 6 0 -0.874788 0.735283 0.280037 5 6 0 -2.143065 1.196198 -0.086592 6 6 0 -3.167466 0.283141 -0.353676 7 1 0 1.019991 -0.859714 1.747499 8 1 0 -3.729839 -1.799346 -0.455606 9 1 0 -1.484028 -2.630755 0.198056 10 6 0 0.743197 -1.100843 0.701627 11 6 0 0.277324 1.672484 0.513651 12 1 0 -2.332283 2.265562 -0.173084 13 1 0 -4.152274 0.642914 -0.646954 14 1 0 0.058361 2.721805 0.229564 15 1 0 0.632766 1.649765 1.561689 16 1 0 0.882191 -2.193237 0.621821 17 8 0 1.357200 1.331186 -0.361374 18 16 0 1.897448 -0.272063 -0.474270 19 8 0 3.216438 -0.387169 0.140469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422192 1.401884 0.000000 4 C 2.798591 2.433367 1.410799 0.000000 5 C 2.423829 2.805522 2.432141 1.398352 0.000000 6 C 1.398973 2.425010 2.800806 2.421239 1.398000 7 H 4.430143 3.217902 2.155806 2.878828 4.194710 8 H 1.089452 2.156691 3.409001 3.888037 3.409884 9 H 2.157633 1.088192 2.163756 3.421711 3.893703 10 C 3.792403 2.519777 1.481065 2.483339 3.772028 11 C 4.300528 3.792161 2.497824 1.503423 2.538784 12 H 3.410098 3.894915 3.421251 2.161334 1.089415 13 H 2.159674 3.410193 3.889481 3.407310 2.158019 14 H 4.866974 4.617343 3.445113 2.195355 2.696982 15 H 4.844637 4.203583 2.879817 2.179822 3.260030 16 H 4.060955 2.672018 2.173805 3.432203 4.598075 17 O 4.924001 4.209701 2.901431 2.397557 3.513628 18 S 4.899929 3.833633 2.692815 3.044506 4.316460 19 O 6.197105 5.019934 3.862204 4.244703 5.593110 6 7 8 9 10 6 C 0.000000 7 H 4.822433 0.000000 8 H 2.159492 5.319537 0.000000 9 H 3.410156 3.436200 2.482375 0.000000 10 C 4.280463 1.108425 4.672809 2.748589 0.000000 11 C 3.814330 2.913068 5.389844 4.660453 2.818460 12 H 2.158735 4.969279 4.307721 4.983092 4.642885 13 H 1.088712 5.894372 2.485900 4.307028 5.368891 14 H 4.085733 4.007011 5.938074 5.570444 3.912094 15 H 4.469681 2.545968 5.915925 4.966201 2.884050 16 H 4.846005 1.750550 4.752559 2.443356 1.104089 17 O 4.644466 3.059591 5.973866 4.907393 2.724286 18 S 5.096680 2.459984 5.830891 4.177298 1.844426 19 O 6.437991 2.762285 7.113390 5.208778 2.634606 11 12 13 14 15 11 C 0.000000 12 H 2.762860 0.000000 13 H 4.693437 2.483930 0.000000 14 H 1.108930 2.466873 4.776978 0.000000 15 H 1.106905 3.490009 5.365488 1.803821 0.000000 16 H 3.914251 5.553882 5.916027 4.999020 3.964117 17 O 1.431184 3.810617 5.559638 1.992489 2.079536 18 S 2.716993 4.941748 6.120958 3.583416 3.072128 19 O 3.608300 6.158214 7.481913 4.432506 3.583898 16 17 18 19 16 H 0.000000 17 O 3.689697 0.000000 18 S 2.433736 1.695588 0.000000 19 O 2.990366 2.580960 1.459757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384979 0.7066047 0.5803689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2244051572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770920431986E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299446 0.000111490 0.000361140 2 6 -0.000225252 0.000021338 -0.000237182 3 6 -0.000049146 -0.000096369 -0.000477396 4 6 -0.000034096 -0.000074050 -0.000218602 5 6 -0.000106574 0.000022058 0.000299367 6 6 -0.000281761 0.000144731 0.000618028 7 1 -0.000020178 -0.000078892 -0.000071851 8 1 -0.000028601 0.000018809 0.000053949 9 1 -0.000023408 0.000003610 -0.000038943 10 6 -0.000029788 -0.000311947 -0.000694664 11 6 0.000052675 -0.000121631 -0.000377232 12 1 -0.000003662 0.000001278 0.000041428 13 1 -0.000014801 0.000014750 0.000095704 14 1 0.000004426 -0.000009662 -0.000029638 15 1 0.000016324 -0.000010508 -0.000036925 16 1 -0.000014934 0.000002603 -0.000104164 17 8 -0.000125420 -0.000252195 -0.000733894 18 16 0.001285861 0.000072514 0.000164389 19 8 -0.000102220 0.000542075 0.001386487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386487 RMS 0.000338516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015018687 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.68535 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933916 -1.089108 -0.242316 2 6 0 -1.667849 -1.560562 0.112939 3 6 0 -0.630265 -0.652459 0.366865 4 6 0 -0.874873 0.733910 0.276399 5 6 0 -2.145131 1.196929 -0.081024 6 6 0 -3.172531 0.285749 -0.342538 7 1 0 1.016970 -0.875492 1.738021 8 1 0 -3.737751 -1.795963 -0.445016 9 1 0 -1.488088 -2.631059 0.189726 10 6 0 0.742270 -1.106362 0.689050 11 6 0 0.278401 1.670372 0.506821 12 1 0 -2.333666 2.266694 -0.163993 13 1 0 -4.159126 0.647238 -0.627536 14 1 0 0.059294 2.719752 0.223100 15 1 0 0.636653 1.647601 1.553880 16 1 0 0.879311 -2.198375 0.599595 17 8 0 1.355214 1.327840 -0.371557 18 16 0 1.905482 -0.271600 -0.473596 19 8 0 3.216385 -0.379831 0.159972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422513 1.402038 0.000000 4 C 2.798593 2.433133 1.410686 0.000000 5 C 2.423667 2.805205 2.432212 1.398461 0.000000 6 C 1.399005 2.424952 2.801178 2.421397 1.397923 7 H 4.424575 3.212237 2.154808 2.881941 4.195561 8 H 1.089441 2.156669 3.409284 3.888029 3.409740 9 H 2.157474 1.088198 2.163816 3.421486 3.893392 10 C 3.792372 2.519300 1.481109 2.484358 3.772962 11 C 4.300572 3.792356 2.498160 1.503361 2.538349 12 H 3.409962 3.894598 3.421233 2.161353 1.089416 13 H 2.159730 3.410154 3.889846 3.407482 2.158012 14 H 4.866553 4.616953 3.444992 2.195240 2.696474 15 H 4.844053 4.204681 2.881728 2.179792 3.257965 16 H 4.059555 2.670517 2.173210 3.432188 4.597671 17 O 4.924934 4.209099 2.899824 2.397058 3.514820 18 S 4.913408 3.843714 2.698415 3.050232 4.326448 19 O 6.204120 5.025144 3.861845 4.241741 5.593756 6 7 8 9 10 6 C 0.000000 7 H 4.819661 0.000000 8 H 2.159514 5.312277 0.000000 9 H 3.410048 3.428491 2.482190 0.000000 10 C 4.281100 1.108649 4.672499 2.747458 0.000000 11 C 3.814121 2.922800 5.389893 4.660831 2.821105 12 H 2.158637 4.971695 4.307622 4.982781 4.643982 13 H 1.088700 5.891226 2.485981 4.306924 5.369562 14 H 4.085219 4.017202 5.937644 5.570161 3.914424 15 H 4.467764 2.558231 5.915160 4.968136 2.888494 16 H 4.845195 1.750710 4.750833 2.441268 1.104208 17 O 4.646210 3.069105 5.975101 4.906352 2.725056 18 S 5.110189 2.458738 5.845560 4.186091 1.844352 19 O 6.443117 2.751971 7.122601 5.215456 2.632302 11 12 13 14 15 11 C 0.000000 12 H 2.761971 0.000000 13 H 4.693103 2.483912 0.000000 14 H 1.108921 2.466042 4.776397 0.000000 15 H 1.106885 3.486711 5.362723 1.803837 0.000000 16 H 3.916235 5.553659 5.915168 5.000215 3.970022 17 O 1.431224 3.812134 5.562076 1.992598 2.079876 18 S 2.716591 4.950673 6.135751 3.583572 3.066581 19 O 3.599359 6.157281 7.488205 4.424774 3.564895 16 17 18 19 16 H 0.000000 17 O 3.688334 0.000000 18 S 2.432535 1.694525 0.000000 19 O 2.993707 2.581206 1.459996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3455542 0.7050707 0.5791086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1899080224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772645550694E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264288 0.000108466 0.000319628 2 6 -0.000203349 0.000022310 -0.000237309 3 6 -0.000042202 -0.000086718 -0.000441540 4 6 -0.000029697 -0.000067047 -0.000188637 5 6 -0.000092952 0.000023748 0.000307271 6 6 -0.000252519 0.000136984 0.000586426 7 1 -0.000018923 -0.000074531 -0.000068984 8 1 -0.000025481 0.000017387 0.000046892 9 1 -0.000021454 0.000004267 -0.000039110 10 6 -0.000024565 -0.000294567 -0.000648376 11 6 0.000058545 -0.000114596 -0.000362367 12 1 -0.000002747 0.000000828 0.000042630 13 1 -0.000011804 0.000013398 0.000090659 14 1 0.000004863 -0.000009263 -0.000028619 15 1 0.000017847 -0.000009455 -0.000036786 16 1 -0.000014137 0.000004206 -0.000097612 17 8 -0.000137313 -0.000259514 -0.000729856 18 16 0.001199697 0.000049730 0.000173224 19 8 -0.000139521 0.000534366 0.001312468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312468 RMS 0.000320901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015829877 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.95466 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939246 -1.086982 -0.236538 2 6 0 -1.671143 -1.560424 0.108455 3 6 0 -0.630871 -0.654096 0.358540 4 6 0 -0.874890 0.732584 0.273085 5 6 0 -2.147077 1.197700 -0.075051 6 6 0 -3.177321 0.288382 -0.331388 7 1 0 1.014040 -0.891244 1.728589 8 1 0 -3.745172 -1.792566 -0.435268 9 1 0 -1.491926 -2.631318 0.180953 10 6 0 0.741386 -1.111862 0.676648 11 6 0 0.279630 1.668288 0.499908 12 1 0 -2.334973 2.267867 -0.154224 13 1 0 -4.165626 0.651573 -0.608137 14 1 0 0.060362 2.717702 0.216488 15 1 0 0.641063 1.645582 1.545848 16 1 0 0.876447 -2.203403 0.577551 17 8 0 1.352997 1.324242 -0.382188 18 16 0 1.913338 -0.271271 -0.472842 19 8 0 3.215853 -0.372210 0.179508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.422829 1.402190 0.000000 4 C 2.798589 2.432901 1.410578 0.000000 5 C 2.423506 2.804895 2.432290 1.398569 0.000000 6 C 1.399037 2.424896 2.801549 2.421548 1.397845 7 H 4.419106 3.206687 2.153835 2.885024 4.196363 8 H 1.089431 2.156646 3.409562 3.888016 3.409597 9 H 2.157314 1.088204 2.163876 3.421265 3.893089 10 C 3.792305 2.518798 1.481159 2.485395 3.773904 11 C 4.300584 3.792536 2.498492 1.503299 2.537901 12 H 3.409829 3.894288 3.421222 2.161372 1.089417 13 H 2.159785 3.410115 3.890210 3.407648 2.158003 14 H 4.866056 4.616507 3.444852 2.195129 2.695958 15 H 4.843801 4.206051 2.883754 2.179817 3.256016 16 H 4.058158 2.669024 2.172631 3.432186 4.597292 17 O 4.925298 4.208022 2.897970 2.396439 3.515802 18 S 4.926336 3.853352 2.703840 3.055871 4.336253 19 O 6.210413 5.029873 3.861191 4.238337 5.593786 6 7 8 9 10 6 C 0.000000 7 H 4.816900 0.000000 8 H 2.159535 5.305163 0.000000 9 H 3.409941 3.420950 2.482005 0.000000 10 C 4.281716 1.108869 4.672143 2.746296 0.000000 11 C 3.813883 2.932612 5.389907 4.661196 2.823772 12 H 2.158541 4.974017 4.307524 4.982478 4.645094 13 H 1.088689 5.888082 2.486057 4.306821 5.370209 14 H 4.084649 4.027460 5.937120 5.569818 3.916772 15 H 4.466101 2.570601 5.914790 4.970357 2.892935 16 H 4.844399 1.750880 4.749100 2.439179 1.104320 17 O 4.647512 3.078741 5.975670 4.904811 2.725767 18 S 5.123284 2.457519 5.859563 4.194412 1.844286 19 O 6.447486 2.741720 7.131005 5.221758 2.630061 11 12 13 14 15 11 C 0.000000 12 H 2.761074 0.000000 13 H 4.692737 2.483896 0.000000 14 H 1.108907 2.465239 4.775759 0.000000 15 H 1.106860 3.483428 5.360221 1.803843 0.000000 16 H 3.918189 5.553465 5.914326 5.001363 3.975888 17 O 1.431285 3.813596 5.564057 1.992749 2.080248 18 S 2.716088 4.959525 6.150102 3.583665 3.060738 19 O 3.589943 6.155733 7.493647 4.416565 3.545125 16 17 18 19 16 H 0.000000 17 O 3.686798 0.000000 18 S 2.431378 1.693477 0.000000 19 O 2.997420 2.581411 1.460237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3523038 0.7036417 0.5779530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1608540117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000212 -0.000168 -0.000191 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774280155225E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233848 0.000105105 0.000284282 2 6 -0.000184522 0.000022981 -0.000234755 3 6 -0.000036143 -0.000078437 -0.000409121 4 6 -0.000025308 -0.000061121 -0.000164078 5 6 -0.000079952 0.000024261 0.000309836 6 6 -0.000226079 0.000129058 0.000555888 7 1 -0.000017846 -0.000070491 -0.000066399 8 1 -0.000022745 0.000016163 0.000040970 9 1 -0.000019807 0.000004874 -0.000038806 10 6 -0.000019951 -0.000278587 -0.000605705 11 6 0.000062699 -0.000107879 -0.000347998 12 1 -0.000001797 0.000000290 0.000043082 13 1 -0.000009070 0.000012081 0.000085842 14 1 0.000005170 -0.000008901 -0.000027760 15 1 0.000018688 -0.000008398 -0.000036460 16 1 -0.000013373 0.000005741 -0.000091550 17 8 -0.000142729 -0.000263113 -0.000716098 18 16 0.001118527 0.000031582 0.000180834 19 8 -0.000171915 0.000524793 0.001237998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237998 RMS 0.000303871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016724364 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.22398 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944277 -1.084835 -0.231098 2 6 0 -1.674264 -1.560249 0.103789 3 6 0 -0.631415 -0.655693 0.350378 4 6 0 -0.874832 0.731292 0.270034 5 6 0 -2.148896 1.198499 -0.068741 6 6 0 -3.181856 0.291030 -0.320226 7 1 0 1.011182 -0.907000 1.719182 8 1 0 -3.752170 -1.789158 -0.426232 9 1 0 -1.495586 -2.631532 0.171812 10 6 0 0.740540 -1.117355 0.664393 11 6 0 0.280992 1.666234 0.492907 12 1 0 -2.336179 2.269064 -0.143885 13 1 0 -4.171795 0.655908 -0.588751 14 1 0 0.061545 2.715649 0.209695 15 1 0 0.645890 1.643729 1.537617 16 1 0 0.873598 -2.208331 0.555640 17 8 0 1.350618 1.320423 -0.393159 18 16 0 1.921021 -0.271056 -0.472008 19 8 0 3.214853 -0.364319 0.199036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423141 1.402342 0.000000 4 C 2.798580 2.432671 1.410473 0.000000 5 C 2.423346 2.804591 2.432373 1.398674 0.000000 6 C 1.399069 2.424841 2.801918 2.421693 1.397766 7 H 4.413715 3.201227 2.152883 2.888093 4.197129 8 H 1.089421 2.156621 3.409836 3.887998 3.409454 9 H 2.157154 1.088210 2.163936 3.421048 3.892790 10 C 3.792208 2.518276 1.481215 2.486452 3.774852 11 C 4.300573 3.792708 2.498829 1.503236 2.537436 12 H 3.409697 3.893984 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890572 3.407808 2.157993 14 H 4.865485 4.616010 3.444696 2.195021 2.695426 15 H 4.843833 4.207666 2.885894 2.179886 3.254143 16 H 4.056768 2.667542 2.172068 3.432194 4.596935 17 O 4.925206 4.206559 2.895917 2.395731 3.516633 18 S 4.938765 3.862594 2.709094 3.061392 4.345853 19 O 6.216031 5.034162 3.860256 4.234493 5.593202 6 7 8 9 10 6 C 0.000000 7 H 4.814149 0.000000 8 H 2.159555 5.298163 0.000000 9 H 3.409835 3.413540 2.481819 0.000000 10 C 4.282314 1.109088 4.671748 2.745110 0.000000 11 C 3.813619 2.942527 5.389893 4.661558 2.826475 12 H 2.158445 4.976267 4.307426 4.982179 4.646219 13 H 1.088678 5.884937 2.486130 4.306717 5.370835 14 H 4.084023 4.037815 5.936507 5.569420 3.919146 15 H 4.464640 2.583142 5.914757 4.972846 2.897424 16 H 4.843619 1.751062 4.747369 2.437100 1.104427 17 O 4.648471 3.088465 5.975704 4.902858 2.726422 18 S 5.135984 2.456327 5.872974 4.202327 1.844224 19 O 6.451124 2.731577 7.138665 5.227737 2.627897 11 12 13 14 15 11 C 0.000000 12 H 2.760162 0.000000 13 H 4.692340 2.483881 0.000000 14 H 1.108890 2.464455 4.775061 0.000000 15 H 1.106831 3.480119 5.357921 1.803843 0.000000 16 H 3.920124 5.553293 5.913499 5.002468 3.981770 17 O 1.431362 3.815039 5.565687 1.992937 2.080640 18 S 2.715483 4.968262 6.164032 3.583682 3.054661 19 O 3.580090 6.153556 7.498269 4.407910 3.524716 16 17 18 19 16 H 0.000000 17 O 3.685088 0.000000 18 S 2.430265 1.692449 0.000000 19 O 3.001504 2.581555 1.460479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587541 0.7023096 0.5768936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1366818894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775827147878E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207355 0.000101350 0.000254363 2 6 -0.000168272 0.000023401 -0.000229747 3 6 -0.000030876 -0.000071282 -0.000379636 4 6 -0.000021136 -0.000056037 -0.000144166 5 6 -0.000067660 0.000023766 0.000307704 6 6 -0.000202114 0.000120947 0.000526155 7 1 -0.000016921 -0.000066727 -0.000064122 8 1 -0.000020319 0.000015085 0.000036041 9 1 -0.000018410 0.000005420 -0.000038071 10 6 -0.000015829 -0.000263681 -0.000566269 11 6 0.000065202 -0.000101351 -0.000333851 12 1 -0.000000846 -0.000000300 0.000042869 13 1 -0.000006559 0.000010788 0.000081205 14 1 0.000005346 -0.000008554 -0.000027005 15 1 0.000018951 -0.000007344 -0.000035904 16 1 -0.000012637 0.000007281 -0.000085920 17 8 -0.000142721 -0.000263135 -0.000694207 18 16 0.001041957 0.000017753 0.000187232 19 8 -0.000199801 0.000512619 0.001163330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163330 RMS 0.000287233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017729036 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.49331 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949050 -1.082673 -0.225933 2 6 0 -1.677241 -1.560042 0.098977 3 6 0 -0.631900 -0.657258 0.342350 4 6 0 -0.874696 0.730023 0.267190 5 6 0 -2.150581 1.199310 -0.062157 6 6 0 -3.186152 0.293682 -0.309051 7 1 0 1.008381 -0.922800 1.709776 8 1 0 -3.758809 -1.785741 -0.417780 9 1 0 -1.499105 -2.631706 0.162372 10 6 0 0.739729 -1.122854 0.652249 11 6 0 0.282467 1.664213 0.485813 12 1 0 -2.337265 2.270269 -0.133082 13 1 0 -4.177653 0.660232 -0.569365 14 1 0 0.062824 2.713591 0.202691 15 1 0 0.651035 1.642058 1.529209 16 1 0 0.870761 -2.213166 0.533801 17 8 0 1.348140 1.316416 -0.404375 18 16 0 1.928538 -0.270934 -0.471095 19 8 0 3.213397 -0.356181 0.218529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423450 1.402493 0.000000 4 C 2.798568 2.432442 1.410372 0.000000 5 C 2.423185 2.804290 2.432460 1.398779 0.000000 6 C 1.399099 2.424787 2.802287 2.421833 1.397686 7 H 4.408377 3.195828 2.151950 2.891169 4.197873 8 H 1.089412 2.156595 3.410107 3.887977 3.409311 9 H 2.156994 1.088216 2.163996 3.420833 3.892495 10 C 3.792086 2.517735 1.481278 2.487528 3.775807 11 C 4.300543 3.792877 2.499175 1.503174 2.536953 12 H 3.409564 3.893683 3.421216 2.161407 1.089419 13 H 2.159891 3.410038 3.890934 3.407964 2.157982 14 H 4.864846 4.615466 3.444528 2.194913 2.694876 15 H 4.844099 4.209498 2.888150 2.179989 3.252310 16 H 4.055388 2.666075 2.171519 3.432210 4.596593 17 O 4.924766 4.204796 2.893708 2.394965 3.517368 18 S 4.950747 3.871489 2.714182 3.066774 4.355234 19 O 6.221020 5.038047 3.859053 4.230214 5.592012 6 7 8 9 10 6 C 0.000000 7 H 4.811403 0.000000 8 H 2.159574 5.291244 0.000000 9 H 3.409730 3.406215 2.481632 0.000000 10 C 4.282898 1.109306 4.671320 2.743901 0.000000 11 C 3.813330 2.952570 5.389859 4.661923 2.829228 12 H 2.158350 4.978469 4.307327 4.981883 4.647356 13 H 1.088667 5.881787 2.486201 4.306613 5.371442 14 H 4.083343 4.048298 5.935811 5.568972 3.921557 15 H 4.463331 2.595919 5.915006 4.975580 2.902010 16 H 4.842854 1.751258 4.745642 2.435036 1.104528 17 O 4.649181 3.098251 5.975324 4.900579 2.727023 18 S 5.148311 2.455162 5.885865 4.209901 1.844163 19 O 6.454060 2.721575 7.145641 5.233435 2.625820 11 12 13 14 15 11 C 0.000000 12 H 2.759226 0.000000 13 H 4.691913 2.483866 0.000000 14 H 1.108871 2.463677 4.774306 0.000000 15 H 1.106801 3.476750 5.355765 1.803836 0.000000 16 H 3.922048 5.553139 5.912688 5.003532 3.987715 17 O 1.431453 3.816497 5.567063 1.993155 2.081045 18 S 2.714777 4.976851 6.177564 3.583610 3.048405 19 O 3.569844 6.150749 7.502099 4.398847 3.503790 16 17 18 19 16 H 0.000000 17 O 3.683207 0.000000 18 S 2.429192 1.691447 0.000000 19 O 3.005950 2.581622 1.460723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3649120 0.7010661 0.5759219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1168344773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777288339493E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184127 0.000097161 0.000229119 2 6 -0.000154174 0.000023609 -0.000222547 3 6 -0.000026304 -0.000065031 -0.000352603 4 6 -0.000017332 -0.000051594 -0.000128165 5 6 -0.000056138 0.000022435 0.000301499 6 6 -0.000180328 0.000112695 0.000497011 7 1 -0.000016124 -0.000063191 -0.000062157 8 1 -0.000018143 0.000014110 0.000031963 9 1 -0.000017214 0.000005898 -0.000036954 10 6 -0.000012102 -0.000249562 -0.000529622 11 6 0.000066172 -0.000094926 -0.000319693 12 1 0.000000080 -0.000000915 0.000042074 13 1 -0.000004235 0.000009515 0.000076703 14 1 0.000005397 -0.000008209 -0.000026302 15 1 0.000018732 -0.000006307 -0.000035100 16 1 -0.000011926 0.000008883 -0.000080653 17 8 -0.000138292 -0.000259812 -0.000665674 18 16 0.000969544 0.000007763 0.000192466 19 8 -0.000223487 0.000497479 0.001088633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088633 RMS 0.000270844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018874128 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.76264 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953601 -1.080502 -0.220983 2 6 0 -1.680098 -1.559809 0.094052 3 6 0 -0.632333 -0.658800 0.334426 4 6 0 -0.874478 0.728770 0.264498 5 6 0 -2.152129 1.200123 -0.055354 6 6 0 -3.190228 0.296328 -0.297859 7 1 0 1.005620 -0.938683 1.700341 8 1 0 -3.765146 -1.782320 -0.409788 9 1 0 -1.502518 -2.631841 0.152701 10 6 0 0.738949 -1.128368 0.640179 11 6 0 0.284037 1.662226 0.478620 12 1 0 -2.338215 2.271467 -0.121908 13 1 0 -4.183222 0.664535 -0.549969 14 1 0 0.064180 2.711525 0.195452 15 1 0 0.656406 1.640583 1.520644 16 1 0 0.867936 -2.217916 0.511963 17 8 0 1.345622 1.312252 -0.415750 18 16 0 1.935902 -0.270883 -0.470105 19 8 0 3.211495 -0.347824 0.237968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423757 1.402643 0.000000 4 C 2.798554 2.432214 1.410275 0.000000 5 C 2.423023 2.803990 2.432551 1.398882 0.000000 6 C 1.399129 2.424733 2.802656 2.421972 1.397606 7 H 4.403070 3.190461 2.151034 2.894272 4.198611 8 H 1.089404 2.156569 3.410376 3.887954 3.409166 9 H 2.156834 1.088222 2.164056 3.420620 3.892201 10 C 3.791941 2.517178 1.481348 2.488623 3.776767 11 C 4.300500 3.793050 2.499538 1.503112 2.536448 12 H 3.409430 3.893383 3.421219 2.161423 1.089420 13 H 2.159943 3.410000 3.891296 3.408118 2.157971 14 H 4.864143 4.614876 3.444349 2.194804 2.694303 15 H 4.844555 4.211522 2.890523 2.180118 3.250483 16 H 4.054019 2.664626 2.170983 3.432230 4.596263 17 O 4.924075 4.202810 2.891386 2.394166 3.518056 18 S 4.962336 3.880084 2.719114 3.072000 4.364387 19 O 6.225420 5.041557 3.857593 4.225510 5.590227 6 7 8 9 10 6 C 0.000000 7 H 4.808658 0.000000 8 H 2.159592 5.284370 0.000000 9 H 3.409625 3.398931 2.481444 0.000000 10 C 4.283469 1.109521 4.670862 2.742671 0.000000 11 C 3.813019 2.962771 5.389809 4.662297 2.832042 12 H 2.158254 4.980651 4.307226 4.981589 4.648504 13 H 1.088656 5.878629 2.486270 4.306508 5.372031 14 H 4.082610 4.058942 5.935040 5.568477 3.924012 15 H 4.462126 2.608994 5.915483 4.978537 2.906737 16 H 4.842100 1.751467 4.743924 2.432994 1.104623 17 O 4.649724 3.108078 5.974642 4.898051 2.727574 18 S 5.160291 2.454020 5.898306 4.217196 1.844100 19 O 6.456322 2.711739 7.151984 5.238886 2.623833 11 12 13 14 15 11 C 0.000000 12 H 2.758262 0.000000 13 H 4.691458 2.483852 0.000000 14 H 1.108850 2.462899 4.773494 0.000000 15 H 1.106771 3.473290 5.353700 1.803824 0.000000 16 H 3.923972 5.552996 5.911888 5.004557 3.993769 17 O 1.431553 3.817996 5.568273 1.993396 2.081452 18 S 2.713973 4.985264 6.190724 3.583444 3.042021 19 O 3.559245 6.147314 7.505168 4.389420 3.482456 16 17 18 19 16 H 0.000000 17 O 3.681157 0.000000 18 S 2.428157 1.690474 0.000000 19 O 3.010745 2.581604 1.460967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707832 0.6999037 0.5750295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1007762736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778664767349E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163588 0.000092544 0.000207812 2 6 -0.000141834 0.000023641 -0.000213439 3 6 -0.000022345 -0.000059502 -0.000327572 4 6 -0.000014008 -0.000047628 -0.000115378 5 6 -0.000045417 0.000020443 0.000291830 6 6 -0.000160455 0.000104340 0.000468261 7 1 -0.000015435 -0.000059832 -0.000060495 8 1 -0.000016166 0.000013204 0.000028600 9 1 -0.000016175 0.000006303 -0.000035507 10 6 -0.000008685 -0.000235993 -0.000495308 11 6 0.000065772 -0.000088556 -0.000305321 12 1 0.000000964 -0.000001530 0.000040780 13 1 -0.000002069 0.000008260 0.000072299 14 1 0.000005335 -0.000007858 -0.000025601 15 1 0.000018124 -0.000005299 -0.000034046 16 1 -0.000011234 0.000010584 -0.000075677 17 8 -0.000130387 -0.000253453 -0.000631883 18 16 0.000900850 0.000001066 0.000196607 19 8 -0.000243246 0.000479267 0.001014039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014039 RMS 0.000254614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020194491 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.03197 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957960 -1.078326 -0.216191 2 6 0 -1.682856 -1.559553 0.089046 3 6 0 -0.632716 -0.660325 0.326580 4 6 0 -0.874177 0.727523 0.261908 5 6 0 -2.153538 1.200927 -0.048385 6 6 0 -3.194099 0.298960 -0.286644 7 1 0 1.002886 -0.954690 1.690844 8 1 0 -3.771229 -1.778897 -0.402138 9 1 0 -1.505855 -2.631941 0.142860 10 6 0 0.738196 -1.133907 0.628143 11 6 0 0.285683 1.660278 0.471324 12 1 0 -2.339018 2.272646 -0.110451 13 1 0 -4.188520 0.668807 -0.530547 14 1 0 0.065593 2.709451 0.187959 15 1 0 0.661923 1.639314 1.511940 16 1 0 0.865122 -2.222583 0.490059 17 8 0 1.343112 1.307963 -0.427213 18 16 0 1.943122 -0.270885 -0.469038 19 8 0 3.209155 -0.339277 0.257340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396652 0.000000 3 C 2.424063 1.402793 0.000000 4 C 2.798539 2.431987 1.410180 0.000000 5 C 2.422859 2.803690 2.432643 1.398984 0.000000 6 C 1.399158 2.424679 2.803026 2.422110 1.397526 7 H 4.397769 3.185095 2.150131 2.897423 4.199358 8 H 1.089395 2.156542 3.410644 3.887932 3.409020 9 H 2.156674 1.088228 2.164115 3.420408 3.891907 10 C 3.791775 2.516604 1.481426 2.489738 3.777733 11 C 4.300448 3.793230 2.499921 1.503051 2.535922 12 H 3.409294 3.893084 3.421225 2.161439 1.089421 13 H 2.159994 3.409961 3.891658 3.408270 2.157959 14 H 4.863381 4.614245 3.444161 2.194693 2.693705 15 H 4.845158 4.213712 2.893011 2.180263 3.248633 16 H 4.052662 2.663196 2.170460 3.432250 4.595938 17 O 4.923223 4.200673 2.888989 2.393359 3.518739 18 S 4.973580 3.888424 2.723897 3.077056 4.373305 19 O 6.229265 5.044718 3.855884 4.220389 5.587859 6 7 8 9 10 6 C 0.000000 7 H 4.805911 0.000000 8 H 2.159608 5.277506 0.000000 9 H 3.409519 3.391638 2.481255 0.000000 10 C 4.284027 1.109736 4.670376 2.741418 0.000000 11 C 3.812688 2.973157 5.389749 4.662686 2.834930 12 H 2.158158 4.982839 4.307123 4.981295 4.649664 13 H 1.088646 5.875459 2.486338 4.306403 5.372604 14 H 4.081827 4.069780 5.934197 5.567940 3.926520 15 H 4.460982 2.622426 5.916139 4.981693 2.911644 16 H 4.841355 1.751690 4.742217 2.430978 1.104714 17 O 4.650175 3.117934 5.973761 4.895349 2.728081 18 S 5.171946 2.452901 5.910363 4.224269 1.844033 19 O 6.457936 2.702090 7.157736 5.244115 2.621940 11 12 13 14 15 11 C 0.000000 12 H 2.757266 0.000000 13 H 4.690976 2.483836 0.000000 14 H 1.108829 2.462114 4.772627 0.000000 15 H 1.106742 3.469713 5.351676 1.803809 0.000000 16 H 3.925902 5.552856 5.911097 5.005545 3.999973 17 O 1.431660 3.819559 5.569395 1.993655 2.081857 18 S 2.713074 4.993481 6.203535 3.583178 3.035557 19 O 3.548337 6.143260 7.507503 4.379674 3.460815 16 17 18 19 16 H 0.000000 17 O 3.678943 0.000000 18 S 2.427155 1.689533 0.000000 19 O 3.015874 2.581498 1.461213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763720 0.6988155 0.5742087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0880075693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779956969650E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145212 0.000087501 0.000189762 2 6 -0.000130949 0.000023515 -0.000202713 3 6 -0.000018908 -0.000054513 -0.000304137 4 6 -0.000011208 -0.000044014 -0.000105152 5 6 -0.000035544 0.000017952 0.000279263 6 6 -0.000142256 0.000095957 0.000439737 7 1 -0.000014835 -0.000056601 -0.000059122 8 1 -0.000014348 0.000012342 0.000025820 9 1 -0.000015258 0.000006637 -0.000033781 10 6 -0.000005526 -0.000222782 -0.000462871 11 6 0.000064174 -0.000082215 -0.000290580 12 1 0.000001789 -0.000002126 0.000039076 13 1 -0.000000041 0.000007023 0.000067960 14 1 0.000005174 -0.000007500 -0.000024864 15 1 0.000017212 -0.000004333 -0.000032757 16 1 -0.000010560 0.000012414 -0.000070917 17 8 -0.000119880 -0.000244418 -0.000594099 18 16 0.000835437 -0.000002899 0.000199683 19 8 -0.000259260 0.000458061 0.000939692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939692 RMS 0.000238490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021726508 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.30131 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962155 -1.076152 -0.211502 2 6 0 -1.685536 -1.559280 0.083988 3 6 0 -0.633055 -0.661838 0.318787 4 6 0 -0.873792 0.726277 0.259378 5 6 0 -2.154807 1.201711 -0.041296 6 6 0 -3.197780 0.301569 -0.275403 7 1 0 1.000168 -0.970861 1.681253 8 1 0 -3.777103 -1.775478 -0.394723 9 1 0 -1.509142 -2.632008 0.132906 10 6 0 0.737468 -1.139478 0.616104 11 6 0 0.287390 1.658370 0.463921 12 1 0 -2.339666 2.273795 -0.098790 13 1 0 -4.193565 0.673038 -0.511090 14 1 0 0.067044 2.707370 0.180196 15 1 0 0.667514 1.638262 1.503114 16 1 0 0.862316 -2.227169 0.468017 17 8 0 1.340654 1.303580 -0.438700 18 16 0 1.950211 -0.270919 -0.467895 19 8 0 3.206387 -0.330572 0.276637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396597 0.000000 3 C 2.424370 1.402942 0.000000 4 C 2.798525 2.431761 1.410088 0.000000 5 C 2.422694 2.803388 2.432736 1.399086 0.000000 6 C 1.399185 2.424624 2.803396 2.422248 1.397445 7 H 4.392450 3.179702 2.149240 2.900644 4.200133 8 H 1.089387 2.156515 3.410912 3.887910 3.408872 9 H 2.156514 1.088234 2.164174 3.420197 3.891611 10 C 3.791590 2.516015 1.481510 2.490875 3.778704 11 C 4.300390 3.793423 2.500330 1.502990 2.535372 12 H 3.409156 3.892782 3.421232 2.161453 1.089422 13 H 2.160044 3.409923 3.892020 3.408423 2.157947 14 H 4.862563 4.613577 3.443967 2.194577 2.693082 15 H 4.845869 4.216045 2.895613 2.180417 3.246733 16 H 4.051317 2.661786 2.169946 3.432265 4.595612 17 O 4.922287 4.198452 2.886552 2.392564 3.519454 18 S 4.984524 3.896550 2.728543 3.081934 4.381986 19 O 6.232583 5.047549 3.853937 4.214865 5.584924 6 7 8 9 10 6 C 0.000000 7 H 4.803161 0.000000 8 H 2.159624 5.270617 0.000000 9 H 3.409412 3.384291 2.481065 0.000000 10 C 4.284575 1.109949 4.669863 2.740142 0.000000 11 C 3.812337 2.983757 5.389683 4.663093 2.837901 12 H 2.158060 4.985061 4.307018 4.980999 4.650834 13 H 1.088635 5.872277 2.486406 4.306297 5.373162 14 H 4.080995 4.080842 5.933289 5.567365 3.929087 15 H 4.459861 2.636269 5.916926 4.985028 2.916766 16 H 4.840616 1.751929 4.740522 2.428993 1.104802 17 O 4.650599 3.127813 5.972768 4.892538 2.728549 18 S 5.183300 2.451803 5.922092 4.231173 1.843961 19 O 6.458924 2.692641 7.162933 5.249141 2.620139 11 12 13 14 15 11 C 0.000000 12 H 2.756232 0.000000 13 H 4.690468 2.483818 0.000000 14 H 1.108807 2.461316 4.771706 0.000000 15 H 1.106716 3.465996 5.349651 1.803793 0.000000 16 H 3.927845 5.552714 5.910312 5.006493 4.006361 17 O 1.431770 3.821205 5.570494 1.993925 2.082252 18 S 2.712085 5.001484 6.216020 3.582812 3.029052 19 O 3.537161 6.138597 7.509130 4.369652 3.438958 16 17 18 19 16 H 0.000000 17 O 3.676565 0.000000 18 S 2.426182 1.688626 0.000000 19 O 3.021320 2.581302 1.461460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816806 0.6977953 0.5734527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0780713342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781165207497E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128603 0.000082084 0.000174301 2 6 -0.000121199 0.000023262 -0.000190663 3 6 -0.000015925 -0.000049960 -0.000281943 4 6 -0.000008993 -0.000040625 -0.000096905 5 6 -0.000026493 0.000015115 0.000264363 6 6 -0.000125536 0.000087589 0.000411315 7 1 -0.000014306 -0.000053455 -0.000058016 8 1 -0.000012655 0.000011503 0.000023516 9 1 -0.000014433 0.000006898 -0.000031820 10 6 -0.000002583 -0.000209779 -0.000431872 11 6 0.000061571 -0.000075904 -0.000275354 12 1 0.000002542 -0.000002687 0.000037030 13 1 0.000001862 0.000005809 0.000063662 14 1 0.000004930 -0.000007133 -0.000024059 15 1 0.000016074 -0.000003420 -0.000031255 16 1 -0.000009902 0.000014390 -0.000066308 17 8 -0.000107573 -0.000233096 -0.000553438 18 16 0.000772904 -0.000004664 0.000201692 19 8 -0.000271685 0.000434071 0.000865754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865754 RMS 0.000222450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023516981 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.57065 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966210 -1.073986 -0.206869 2 6 0 -1.688153 -1.558992 0.078905 3 6 0 -0.633353 -0.663344 0.311024 4 6 0 -0.873324 0.725028 0.256867 5 6 0 -2.155938 1.202470 -0.034128 6 6 0 -3.201282 0.304149 -0.264132 7 1 0 0.997458 -0.987234 1.671535 8 1 0 -3.782802 -1.772068 -0.387448 9 1 0 -1.512398 -2.632045 0.122891 10 6 0 0.736762 -1.145089 0.604025 11 6 0 0.289143 1.656506 0.456410 12 1 0 -2.340152 2.274903 -0.086995 13 1 0 -4.198370 0.677221 -0.491587 14 1 0 0.068516 2.705281 0.172152 15 1 0 0.673118 1.637432 1.494181 16 1 0 0.859518 -2.231670 0.445772 17 8 0 1.338284 1.299132 -0.450162 18 16 0 1.957179 -0.270969 -0.466675 19 8 0 3.203197 -0.321741 0.295854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424677 1.403092 0.000000 4 C 2.798513 2.431535 1.409998 0.000000 5 C 2.422526 2.803083 2.432828 1.399188 0.000000 6 C 1.399212 2.424568 2.803766 2.422389 1.397364 7 H 4.387094 3.174253 2.148357 2.903954 4.200951 8 H 1.089380 2.156488 3.411181 3.887890 3.408723 9 H 2.156353 1.088241 2.164232 3.419986 3.891312 10 C 3.791386 2.515408 1.481602 2.492034 3.779680 11 C 4.300331 3.793631 2.500767 1.502930 2.534797 12 H 3.409014 3.892478 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892382 3.408577 2.157935 14 H 4.861695 4.612874 3.443768 2.194457 2.692432 15 H 4.846655 4.218498 2.898326 2.180575 3.244761 16 H 4.049984 2.660397 2.169440 3.432272 4.595280 17 O 4.921337 4.196202 2.884107 2.391798 3.520230 18 S 4.995207 3.904498 2.733062 3.086628 4.390427 19 O 6.235398 5.050065 3.851758 4.208951 5.581436 6 7 8 9 10 6 C 0.000000 7 H 4.800405 0.000000 8 H 2.159640 5.263673 0.000000 9 H 3.409304 3.376844 2.480875 0.000000 10 C 4.285111 1.110161 4.669322 2.738841 0.000000 11 C 3.811970 2.994595 5.389614 4.663524 2.840966 12 H 2.157961 4.987345 4.306911 4.980700 4.652016 13 H 1.088624 5.869083 2.486474 4.306190 5.373705 14 H 4.080118 4.092156 5.932323 5.566756 3.931719 15 H 4.458731 2.650569 5.917806 4.988522 2.922131 16 H 4.839880 1.752183 4.738842 2.427043 1.104886 17 O 4.651049 3.137711 5.971744 4.889677 2.728984 18 S 5.194372 2.450723 5.933544 4.237952 1.843883 19 O 6.459309 2.683405 7.167602 5.253975 2.618429 11 12 13 14 15 11 C 0.000000 12 H 2.755158 0.000000 13 H 4.689933 2.483799 0.000000 14 H 1.108787 2.460501 4.770733 0.000000 15 H 1.106693 3.462122 5.347586 1.803775 0.000000 16 H 3.929803 5.552562 5.909528 5.007399 4.012961 17 O 1.431882 3.822946 5.571627 1.994202 2.082633 18 S 2.711012 5.009259 6.228199 3.582347 3.022542 19 O 3.525755 6.133340 7.510072 4.359402 3.416964 16 17 18 19 16 H 0.000000 17 O 3.674028 0.000000 18 S 2.425236 1.687756 0.000000 19 O 3.027067 2.581021 1.461708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867094 0.6968377 0.5727551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705567967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782289636603E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113412 0.000076337 0.000160848 2 6 -0.000112354 0.000022904 -0.000177558 3 6 -0.000013325 -0.000045731 -0.000260688 4 6 -0.000007362 -0.000037384 -0.000090102 5 6 -0.000018287 0.000012065 0.000247623 6 6 -0.000110122 0.000079314 0.000382918 7 1 -0.000013834 -0.000050351 -0.000057155 8 1 -0.000011055 0.000010679 0.000021580 9 1 -0.000013670 0.000007090 -0.000029682 10 6 0.000000195 -0.000196866 -0.000401948 11 6 0.000058153 -0.000069633 -0.000259578 12 1 0.000003218 -0.000003204 0.000034715 13 1 0.000003650 0.000004622 0.000059381 14 1 0.000004623 -0.000006760 -0.000023160 15 1 0.000014776 -0.000002571 -0.000029572 16 1 -0.000009258 0.000016522 -0.000061784 17 8 -0.000094169 -0.000219896 -0.000510892 18 16 0.000712937 -0.000004754 0.000202704 19 8 -0.000280707 0.000407617 0.000792348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792348 RMS 0.000206503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025630020 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.83999 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970143 -1.071833 -0.202249 2 6 0 -1.690720 -1.558694 0.073823 3 6 0 -0.633614 -0.664844 0.303273 4 6 0 -0.872775 0.723771 0.254344 5 6 0 -2.156931 1.203195 -0.026919 6 6 0 -3.204616 0.306690 -0.252827 7 1 0 0.994747 -1.003844 1.661656 8 1 0 -3.788355 -1.768672 -0.380224 9 1 0 -1.515641 -2.632056 0.112864 10 6 0 0.736075 -1.150743 0.591872 11 6 0 0.290927 1.654689 0.448788 12 1 0 -2.340474 2.275965 -0.075130 13 1 0 -4.202946 0.681346 -0.472033 14 1 0 0.069992 2.703187 0.163823 15 1 0 0.678682 1.636829 1.485156 16 1 0 0.856727 -2.236083 0.423259 17 8 0 1.336034 1.294646 -0.461554 18 16 0 1.964035 -0.271019 -0.465380 19 8 0 3.199590 -0.312818 0.314988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396486 0.000000 3 C 2.424987 1.403242 0.000000 4 C 2.798504 2.431310 1.409909 0.000000 5 C 2.422356 2.802773 2.432918 1.399290 0.000000 6 C 1.399237 2.424509 2.804136 2.422532 1.397283 7 H 4.381679 3.168722 2.147483 2.907373 4.201831 8 H 1.089372 2.156461 3.411451 3.887873 3.408572 9 H 2.156192 1.088247 2.164290 3.419776 3.891008 10 C 3.791162 2.514783 1.481700 2.493216 3.780663 11 C 4.300273 3.793858 2.501237 1.502871 2.534197 12 H 3.408870 3.892169 3.421245 2.161481 1.089426 13 H 2.160144 3.409842 3.892744 3.408734 2.157923 14 H 4.860783 4.612140 3.443565 2.194332 2.691755 15 H 4.847485 4.221053 2.901149 2.180732 3.242701 16 H 4.048664 2.659032 2.168942 3.432266 4.594936 17 O 4.920429 4.193974 2.881679 2.391076 3.521090 18 S 5.005663 3.912299 2.737464 3.091133 4.398627 19 O 6.237727 5.052276 3.849352 4.202660 5.577411 6 7 8 9 10 6 C 0.000000 7 H 4.797645 0.000000 8 H 2.159655 5.256643 0.000000 9 H 3.409193 3.369255 2.480684 0.000000 10 C 4.285636 1.110373 4.668755 2.737510 0.000000 11 C 3.811586 3.005696 5.389546 4.663981 2.844130 12 H 2.157860 4.989716 4.306801 4.980398 4.653211 13 H 1.088614 5.865876 2.486544 4.306082 5.374232 14 H 4.079198 4.103748 5.931303 5.566116 3.934421 15 H 4.457562 2.665371 5.918741 4.992155 2.927765 16 H 4.839143 1.752452 4.737177 2.425134 1.104967 17 O 4.651573 3.147626 5.970754 4.886818 2.729392 18 S 5.205179 2.449660 5.944764 4.244645 1.843796 19 O 6.459107 2.674390 7.171765 5.258624 2.616809 11 12 13 14 15 11 C 0.000000 12 H 2.754042 0.000000 13 H 4.689372 2.483777 0.000000 14 H 1.108767 2.459667 4.769713 0.000000 15 H 1.106675 3.458076 5.345450 1.803758 0.000000 16 H 3.931780 5.552393 5.908743 5.008258 4.019798 17 O 1.431992 3.824790 5.572841 1.994479 2.082998 18 S 2.709861 5.016794 6.240089 3.581787 3.016058 19 O 3.514158 6.127503 7.510347 4.348968 3.394907 16 17 18 19 16 H 0.000000 17 O 3.671332 0.000000 18 S 2.424312 1.686922 0.000000 19 O 3.033097 2.580658 1.461956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914567 0.6959384 0.5721107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651021356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783330434244E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099386 0.000070344 0.000148891 2 6 -0.000104170 0.000022469 -0.000163672 3 6 -0.000011050 -0.000041781 -0.000240103 4 6 -0.000006308 -0.000034207 -0.000084315 5 6 -0.000010910 0.000008922 0.000229539 6 6 -0.000095884 0.000071172 0.000354489 7 1 -0.000013409 -0.000047263 -0.000056515 8 1 -0.000009527 0.000009862 0.000019919 9 1 -0.000012951 0.000007217 -0.000027409 10 6 0.000002828 -0.000183948 -0.000372771 11 6 0.000054107 -0.000063435 -0.000243233 12 1 0.000003808 -0.000003667 0.000032196 13 1 0.000005334 0.000003470 0.000055100 14 1 0.000004269 -0.000006383 -0.000022154 15 1 0.000013376 -0.000001795 -0.000027742 16 1 -0.000008623 0.000018816 -0.000057288 17 8 -0.000080286 -0.000205212 -0.000467303 18 16 0.000655218 -0.000003663 0.000202717 19 8 -0.000286436 0.000379084 0.000719653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719653 RMS 0.000190669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028147004 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 12.10932 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973969 -1.069699 -0.197603 2 6 0 -1.693248 -1.558388 0.068765 3 6 0 -0.633840 -0.666340 0.295519 4 6 0 -0.872147 0.722505 0.251781 5 6 0 -2.157789 1.203882 -0.019701 6 6 0 -3.207791 0.309189 -0.241489 7 1 0 0.992031 -1.020723 1.651584 8 1 0 -3.793786 -1.765298 -0.372977 9 1 0 -1.518885 -2.632041 0.102869 10 6 0 0.735406 -1.156442 0.579614 11 6 0 0.292732 1.652924 0.441057 12 1 0 -2.340629 2.276974 -0.063249 13 1 0 -4.207303 0.685405 -0.452425 14 1 0 0.071457 2.701090 0.155206 15 1 0 0.684162 1.636458 1.476052 16 1 0 0.853943 -2.240400 0.400421 17 8 0 1.333929 1.290147 -0.472841 18 16 0 1.970790 -0.271056 -0.464009 19 8 0 3.195572 -0.303834 0.334037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396430 0.000000 3 C 2.425298 1.403393 0.000000 4 C 2.798499 2.431085 1.409820 0.000000 5 C 2.422183 2.802457 2.433005 1.399393 0.000000 6 C 1.399261 2.424447 2.804506 2.422680 1.397201 7 H 4.376191 3.163087 2.146615 2.910919 4.202788 8 H 1.089364 2.156434 3.411723 3.887861 3.408420 9 H 2.156031 1.088254 2.164347 3.419565 3.890698 10 C 3.790918 2.514138 1.481805 2.494422 3.781651 11 C 4.300220 3.794106 2.501740 1.502813 2.533572 12 H 3.408723 3.891855 3.421248 2.161494 1.089428 13 H 2.160194 3.409798 3.893106 3.408893 2.157911 14 H 4.859830 4.611379 3.443359 2.194200 2.691052 15 H 4.848333 4.223693 2.904078 2.180882 3.240537 16 H 4.047355 2.657690 2.168448 3.432242 4.594574 17 O 4.919615 4.191812 2.879294 2.390411 3.522055 18 S 5.015919 3.919980 2.741756 3.095449 4.406587 19 O 6.239585 5.054189 3.846725 4.196006 5.572863 6 7 8 9 10 6 C 0.000000 7 H 4.794882 0.000000 8 H 2.159671 5.249503 0.000000 9 H 3.409079 3.361482 2.480493 0.000000 10 C 4.286151 1.110583 4.668160 2.736149 0.000000 11 C 3.811188 3.017082 5.389482 4.664467 2.847402 12 H 2.157758 4.992202 4.306688 4.980089 4.654418 13 H 1.088603 5.862662 2.486615 4.305972 5.374745 14 H 4.078238 4.115641 5.930237 5.565449 3.937195 15 H 4.456331 2.680710 5.919702 4.995912 2.933687 16 H 4.838402 1.752738 4.735530 2.423268 1.105046 17 O 4.652206 3.157562 5.969856 4.884009 2.729778 18 S 5.215735 2.448612 5.955785 4.251286 1.843700 19 O 6.458334 2.665605 7.175435 5.263087 2.615275 11 12 13 14 15 11 C 0.000000 12 H 2.752880 0.000000 13 H 4.688786 2.483752 0.000000 14 H 1.108750 2.458811 4.768646 0.000000 15 H 1.106663 3.453848 5.343216 1.803741 0.000000 16 H 3.933775 5.552202 5.907952 5.009066 4.026890 17 O 1.432100 3.826744 5.574171 1.994753 2.083342 18 S 2.708638 5.024081 6.251702 3.581137 3.009627 19 O 3.502404 6.121104 7.509971 4.338392 3.372849 16 17 18 19 16 H 0.000000 17 O 3.668479 0.000000 18 S 2.423408 1.686126 0.000000 19 O 3.039395 2.580221 1.462205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3959192 0.6950936 0.5715149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613932385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784287888577E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086278 0.000064147 0.000137962 2 6 -0.000096529 0.000021964 -0.000149273 3 6 -0.000009063 -0.000038011 -0.000220023 4 6 -0.000005791 -0.000031076 -0.000079143 5 6 -0.000004382 0.000005772 0.000210521 6 6 -0.000082693 0.000063274 0.000326028 7 1 -0.000013021 -0.000044145 -0.000056070 8 1 -0.000008056 0.000009050 0.000018455 9 1 -0.000012257 0.000007281 -0.000025037 10 6 0.000005381 -0.000171016 -0.000344048 11 6 0.000049576 -0.000057329 -0.000226303 12 1 0.000004309 -0.000004072 0.000029526 13 1 0.000006905 0.000002358 0.000050824 14 1 0.000003887 -0.000006007 -0.000021033 15 1 0.000011928 -0.000001100 -0.000025795 16 1 -0.000008009 0.000021269 -0.000052775 17 8 -0.000066424 -0.000189486 -0.000423424 18 16 0.000599565 -0.000001767 0.000201822 19 8 -0.000289050 0.000348894 0.000647787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647787 RMS 0.000174990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031172288 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 12.37866 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977699 -1.067589 -0.192899 2 6 0 -1.695744 -1.558078 0.063752 3 6 0 -0.634034 -0.667834 0.287749 4 6 0 -0.871441 0.721228 0.249154 5 6 0 -2.158512 1.204527 -0.012502 6 6 0 -3.210812 0.311638 -0.230117 7 1 0 0.989307 -1.037900 1.641289 8 1 0 -3.799111 -1.761953 -0.365642 9 1 0 -1.522138 -2.632006 0.092947 10 6 0 0.734755 -1.162189 0.567224 11 6 0 0.294546 1.651213 0.433219 12 1 0 -2.340615 2.277925 -0.051403 13 1 0 -4.211446 0.689393 -0.432765 14 1 0 0.072898 2.698993 0.146300 15 1 0 0.689522 1.636322 1.466882 16 1 0 0.851163 -2.244612 0.377204 17 8 0 1.331989 1.285657 -0.483997 18 16 0 1.977448 -0.271067 -0.462561 19 8 0 3.191146 -0.294821 0.353001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396373 0.000000 3 C 2.425612 1.403545 0.000000 4 C 2.798500 2.430861 1.409732 0.000000 5 C 2.422008 2.802134 2.433088 1.399498 0.000000 6 C 1.399283 2.424382 2.804876 2.422833 1.397119 7 H 4.370614 3.157326 2.145753 2.914610 4.203839 8 H 1.089357 2.156408 3.411997 3.887854 3.408266 9 H 2.155868 1.088261 2.164405 3.419354 3.890382 10 C 3.790653 2.513472 1.481917 2.495654 3.782647 11 C 4.300174 3.794379 2.502279 1.502757 2.532921 12 H 3.408572 3.891534 3.421248 2.161507 1.089431 13 H 2.160243 3.409752 3.893466 3.409056 2.157898 14 H 4.858841 4.610593 3.443151 2.194063 2.690323 15 H 4.849177 4.226401 2.907110 2.181024 3.238259 16 H 4.046059 2.656373 2.167958 3.432195 4.594189 17 O 4.918935 4.189753 2.876972 2.389810 3.523136 18 S 5.025997 3.927562 2.745948 3.099573 4.414305 19 O 6.240980 5.055807 3.843879 4.189004 5.567807 6 7 8 9 10 6 C 0.000000 7 H 4.792120 0.000000 8 H 2.159686 5.242229 0.000000 9 H 3.408963 3.353489 2.480302 0.000000 10 C 4.286655 1.110793 4.667536 2.734752 0.000000 11 C 3.810775 3.028772 5.389425 4.664986 2.850785 12 H 2.157652 4.994826 4.306573 4.979775 4.655640 13 H 1.088593 5.859443 2.486689 4.305861 5.375243 14 H 4.077242 4.127853 5.929129 5.564759 3.940045 15 H 4.455019 2.696619 5.920662 4.999776 2.939914 16 H 4.837654 1.753039 4.733902 2.421453 1.105124 17 O 4.652978 3.167521 5.969097 4.881289 2.730146 18 S 5.226051 2.447578 5.966637 4.257901 1.843594 19 O 6.457003 2.657056 7.178622 5.267362 2.613824 11 12 13 14 15 11 C 0.000000 12 H 2.751672 0.000000 13 H 4.688176 2.483723 0.000000 14 H 1.108735 2.457932 4.767538 0.000000 15 H 1.106656 3.449431 5.340864 1.803727 0.000000 16 H 3.935786 5.551981 5.907152 5.009815 4.034250 17 O 1.432203 3.828806 5.575646 1.995020 2.083664 18 S 2.707350 5.031111 6.263049 3.580402 3.003270 19 O 3.490527 6.114160 7.508960 4.327716 3.350846 16 17 18 19 16 H 0.000000 17 O 3.665468 0.000000 18 S 2.422520 1.685368 0.000000 19 O 3.045946 2.579717 1.462453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000925 0.6943004 0.5709640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591617513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785162459436E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073939 0.000057834 0.000127682 2 6 -0.000089274 0.000021412 -0.000134582 3 6 -0.000007315 -0.000034418 -0.000200274 4 6 -0.000005766 -0.000027942 -0.000074265 5 6 0.000001319 0.000002702 0.000190933 6 6 -0.000070481 0.000055644 0.000297561 7 1 -0.000012664 -0.000040978 -0.000055808 8 1 -0.000006622 0.000008249 0.000017110 9 1 -0.000011573 0.000007295 -0.000022616 10 6 0.000007822 -0.000158032 -0.000315556 11 6 0.000044729 -0.000051363 -0.000208866 12 1 0.000004717 -0.000004416 0.000026779 13 1 0.000008372 0.000001294 0.000046550 14 1 0.000003490 -0.000005638 -0.000019792 15 1 0.000010468 -0.000000492 -0.000023772 16 1 -0.000007405 0.000023884 -0.000048192 17 8 -0.000053022 -0.000173027 -0.000379823 18 16 0.000545819 0.000000484 0.000199979 19 8 -0.000288676 0.000317508 0.000576952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576952 RMS 0.000159513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034850581 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 12.64800 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981342 -1.065508 -0.188109 2 6 0 -1.698216 -1.557766 0.058806 3 6 0 -0.634199 -0.669324 0.279956 4 6 0 -0.870661 0.719940 0.246446 5 6 0 -2.159103 1.205126 -0.005347 6 6 0 -3.213683 0.314034 -0.218713 7 1 0 0.986573 -1.055401 1.630742 8 1 0 -3.804341 -1.758643 -0.358164 9 1 0 -1.525408 -2.631951 0.083136 10 6 0 0.734120 -1.167982 0.554676 11 6 0 0.296360 1.649562 0.425275 12 1 0 -2.340435 2.278815 -0.039635 13 1 0 -4.215381 0.693301 -0.413057 14 1 0 0.074302 2.696900 0.137110 15 1 0 0.694732 1.636424 1.457657 16 1 0 0.848389 -2.248705 0.353562 17 8 0 1.330231 1.281196 -0.494997 18 16 0 1.984015 -0.271042 -0.461036 19 8 0 3.186317 -0.285810 0.371878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425928 1.403698 0.000000 4 C 2.798507 2.430638 1.409642 0.000000 5 C 2.421830 2.801804 2.433165 1.399603 0.000000 6 C 1.399306 2.424313 2.805246 2.422992 1.397036 7 H 4.364937 3.151420 2.144896 2.918463 4.205002 8 H 1.089349 2.156381 3.412274 3.887854 3.408110 9 H 2.155704 1.088268 2.164462 3.419143 3.890059 10 C 3.790368 2.512783 1.482035 2.496913 3.783650 11 C 4.300137 3.794679 2.502856 1.502702 2.532243 12 H 3.408417 3.891207 3.421243 2.161521 1.089434 13 H 2.160293 3.409703 3.893826 3.409224 2.157886 14 H 4.857823 4.609787 3.442941 2.193919 2.689569 15 H 4.850001 4.229165 2.910243 2.181153 3.235858 16 H 4.044775 2.655085 2.167471 3.432121 4.593775 17 O 4.918421 4.187827 2.874729 2.389283 3.524344 18 S 5.035915 3.935063 2.750044 3.103506 4.421782 19 O 6.241918 5.057129 3.840817 4.181666 5.562257 6 7 8 9 10 6 C 0.000000 7 H 4.789362 0.000000 8 H 2.159702 5.234803 0.000000 9 H 3.408844 3.345242 2.480111 0.000000 10 C 4.287150 1.111001 4.666882 2.733317 0.000000 11 C 3.810349 3.040784 5.389377 4.665538 2.854283 12 H 2.157544 4.997613 4.306455 4.979455 4.656877 13 H 1.088582 5.856227 2.486765 4.305748 5.375727 14 H 4.076213 4.140402 5.927987 5.564048 3.942972 15 H 4.453610 2.713125 5.921600 5.003734 2.946459 16 H 4.836896 1.753356 4.732295 2.419694 1.105200 17 O 4.653912 3.177507 5.968516 4.878692 2.730501 18 S 5.236135 2.446557 5.977342 4.264512 1.843478 19 O 6.455123 2.648751 7.181330 5.271442 2.612454 11 12 13 14 15 11 C 0.000000 12 H 2.750416 0.000000 13 H 4.687541 2.483691 0.000000 14 H 1.108722 2.457028 4.766390 0.000000 15 H 1.106655 3.444821 5.338376 1.803715 0.000000 16 H 3.937812 5.551724 5.906342 5.010496 4.041889 17 O 1.432300 3.830978 5.577289 1.995277 2.083963 18 S 2.706002 5.037879 6.274135 3.579590 2.997009 19 O 3.478558 6.106688 7.507324 4.316979 3.328948 16 17 18 19 16 H 0.000000 17 O 3.662298 0.000000 18 S 2.421645 1.684646 0.000000 19 O 3.052736 2.579154 1.462701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039711 0.6935564 0.5704547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581834051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785954815427E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.54D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062263 0.000051482 0.000117747 2 6 -0.000082301 0.000020836 -0.000119845 3 6 -0.000005757 -0.000030975 -0.000180768 4 6 -0.000006198 -0.000024802 -0.000069458 5 6 0.000006209 -0.000000215 0.000171132 6 6 -0.000059173 0.000048338 0.000269136 7 1 -0.000012331 -0.000037742 -0.000055701 8 1 -0.000005220 0.000007464 0.000015835 9 1 -0.000010890 0.000007255 -0.000020185 10 6 0.000010162 -0.000145011 -0.000287086 11 6 0.000039705 -0.000045578 -0.000190974 12 1 0.000005034 -0.000004701 0.000024003 13 1 0.000009729 0.000000286 0.000042277 14 1 0.000003092 -0.000005278 -0.000018435 15 1 0.000009028 0.000000027 -0.000021700 16 1 -0.000006818 0.000026645 -0.000043509 17 8 -0.000040423 -0.000156196 -0.000337006 18 16 0.000493821 0.000002786 0.000197193 19 8 -0.000285405 0.000285378 0.000507345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507345 RMS 0.000144290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039363548 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 12.91734 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984902 -1.063463 -0.183212 2 6 0 -1.700666 -1.557454 0.053944 3 6 0 -0.634335 -0.670810 0.272133 4 6 0 -0.869809 0.718641 0.243643 5 6 0 -2.159565 1.205677 0.001744 6 6 0 -3.216409 0.316371 -0.207281 7 1 0 0.983830 -1.073244 1.619914 8 1 0 -3.809485 -1.755376 -0.350499 9 1 0 -1.528697 -2.631880 0.073469 10 6 0 0.733500 -1.173821 0.541951 11 6 0 0.298166 1.647973 0.417229 12 1 0 -2.340089 2.279642 -0.027981 13 1 0 -4.219109 0.697125 -0.393309 14 1 0 0.075660 2.694812 0.127638 15 1 0 0.699769 1.636766 1.448388 16 1 0 0.845620 -2.252666 0.329453 17 8 0 1.328667 1.276784 -0.505825 18 16 0 1.990496 -0.270974 -0.459435 19 8 0 3.181088 -0.276828 0.390667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.426248 1.403854 0.000000 4 C 2.798521 2.430416 1.409552 0.000000 5 C 2.421649 2.801465 2.433237 1.399711 0.000000 6 C 1.399327 2.424239 2.805614 2.423157 1.396952 7 H 4.359151 3.145352 2.144044 2.922491 4.206291 8 H 1.089342 2.156355 3.412555 3.887861 3.407953 9 H 2.155540 1.088276 2.164519 3.418931 3.889728 10 C 3.790060 2.512069 1.482159 2.498199 3.784661 11 C 4.300111 3.795006 2.503471 1.502649 2.531540 12 H 3.408260 3.890872 3.421233 2.161534 1.089438 13 H 2.160342 3.409651 3.894184 3.409397 2.157873 14 H 4.856779 4.608963 3.442730 2.193768 2.688793 15 H 4.850789 4.231974 2.913471 2.181269 3.233327 16 H 4.043504 2.653827 2.166984 3.432015 4.593328 17 O 4.918101 4.186061 2.872581 2.388833 3.525684 18 S 5.045684 3.942495 2.754051 3.107250 4.429017 19 O 6.242401 5.058153 3.837541 4.174008 5.556227 6 7 8 9 10 6 C 0.000000 7 H 4.786615 0.000000 8 H 2.159719 5.227208 0.000000 9 H 3.408720 3.336709 2.479920 0.000000 10 C 4.287634 1.111208 4.666197 2.731840 0.000000 11 C 3.809910 3.053132 5.389341 4.666127 2.857900 12 H 2.157434 5.000585 4.306334 4.979126 4.658131 13 H 1.088572 5.853021 2.486843 4.305633 5.376197 14 H 4.075153 4.153301 5.926816 5.563321 3.945976 15 H 4.452093 2.730250 5.922498 5.007773 2.953330 16 H 4.836126 1.753689 4.730712 2.417997 1.105275 17 O 4.655023 3.187524 5.968143 4.876245 2.730846 18 S 5.245990 2.445548 5.987913 4.271133 1.843351 19 O 6.452705 2.640695 7.183561 5.275316 2.611162 11 12 13 14 15 11 C 0.000000 12 H 2.749111 0.000000 13 H 4.686882 2.483654 0.000000 14 H 1.108712 2.456101 4.765206 0.000000 15 H 1.106661 3.440013 5.335741 1.803705 0.000000 16 H 3.939847 5.551425 5.905517 5.011098 4.049810 17 O 1.432390 3.833254 5.579112 1.995521 2.084237 18 S 2.704603 5.044380 6.284965 3.578706 2.990858 19 O 3.466526 6.098705 7.505073 4.306218 3.307198 16 17 18 19 16 H 0.000000 17 O 3.658967 0.000000 18 S 2.420783 1.683961 0.000000 19 O 3.059754 2.578540 1.462948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075486 0.6928602 0.5699848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582735286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786665855040E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051175 0.000045167 0.000107896 2 6 -0.000075532 0.000020250 -0.000105273 3 6 -0.000004364 -0.000027685 -0.000161450 4 6 -0.000007039 -0.000021639 -0.000064532 5 6 0.000010318 -0.000002933 0.000151419 6 6 -0.000048729 0.000041402 0.000240832 7 1 -0.000012019 -0.000034419 -0.000055730 8 1 -0.000003847 0.000006698 0.000014585 9 1 -0.000010200 0.000007172 -0.000017772 10 6 0.000012414 -0.000131978 -0.000258520 11 6 0.000034616 -0.000040013 -0.000172713 12 1 0.000005260 -0.000004926 0.000021237 13 1 0.000010972 -0.000000662 0.000038019 14 1 0.000002704 -0.000004933 -0.000016969 15 1 0.000007636 0.000000453 -0.000019611 16 1 -0.000006248 0.000029541 -0.000038696 17 8 -0.000028889 -0.000139305 -0.000295375 18 16 0.000443522 0.000004863 0.000193518 19 8 -0.000279400 0.000252947 0.000439132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443522 RMS 0.000129383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044985678 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 13.18668 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988382 -1.061457 -0.178188 2 6 0 -1.703096 -1.557145 0.049183 3 6 0 -0.634444 -0.672291 0.264276 4 6 0 -0.868888 0.717334 0.240735 5 6 0 -2.159900 1.206179 0.008752 6 6 0 -3.218990 0.318645 -0.195826 7 1 0 0.981079 -1.091448 1.608781 8 1 0 -3.814545 -1.752159 -0.342611 9 1 0 -1.532006 -2.631795 0.063979 10 6 0 0.732897 -1.179701 0.529031 11 6 0 0.299958 1.646452 0.409085 12 1 0 -2.339582 2.280405 -0.016474 13 1 0 -4.222633 0.700859 -0.373531 14 1 0 0.076963 2.692735 0.117892 15 1 0 0.704613 1.637349 1.439083 16 1 0 0.842855 -2.256478 0.304845 17 8 0 1.327306 1.272436 -0.516467 18 16 0 1.996893 -0.270855 -0.457756 19 8 0 3.175462 -0.267902 0.409365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426572 1.404012 0.000000 4 C 2.798544 2.430195 1.409459 0.000000 5 C 2.421467 2.801118 2.433302 1.399820 0.000000 6 C 1.399348 2.424161 2.805981 2.423329 1.396868 7 H 4.353249 3.139110 2.143198 2.926708 4.207722 8 H 1.089334 2.156328 3.412839 3.887877 3.407795 9 H 2.155374 1.088284 2.164577 3.418718 3.889388 10 C 3.789730 2.511330 1.482289 2.499514 3.785681 11 C 4.300098 3.795364 2.504126 1.502599 2.530812 12 H 3.408099 3.890529 3.421217 2.161548 1.089442 13 H 2.160392 3.409595 3.894540 3.409575 2.157859 14 H 4.855714 4.608124 3.442517 2.193612 2.687994 15 H 4.851529 4.234817 2.916793 2.181369 3.230664 16 H 4.042249 2.652602 2.166497 3.431870 4.592842 17 O 4.917993 4.184474 2.870537 2.388464 3.527159 18 S 5.055311 3.949866 2.757972 3.110804 4.436009 19 O 6.242429 5.058874 3.834053 4.166040 5.549729 6 7 8 9 10 6 C 0.000000 7 H 4.783885 0.000000 8 H 2.159736 5.219433 0.000000 9 H 3.408594 3.327864 2.479729 0.000000 10 C 4.288108 1.111414 4.665479 2.730318 0.000000 11 C 3.809460 3.065827 5.389317 4.666754 2.861637 12 H 2.157320 5.003762 4.306211 4.978791 4.659403 13 H 1.088561 5.849833 2.486924 4.305516 5.376653 14 H 4.074068 4.166559 5.925620 5.562581 3.949056 15 H 4.450458 2.748011 5.923343 5.011883 2.960535 16 H 4.835341 1.754038 4.729156 2.416371 1.105350 17 O 4.656322 3.197577 5.968001 4.873972 2.731184 18 S 5.255621 2.444550 5.998360 4.277776 1.843213 19 O 6.449753 2.632897 7.185311 5.278972 2.609947 11 12 13 14 15 11 C 0.000000 12 H 2.747757 0.000000 13 H 4.686199 2.483614 0.000000 14 H 1.108705 2.455149 4.763989 0.000000 15 H 1.106673 3.435009 5.332948 1.803699 0.000000 16 H 3.941886 5.551077 5.904677 5.011612 4.058017 17 O 1.432472 3.835630 5.581125 1.995750 2.084487 18 S 2.703158 5.050610 6.295540 3.577760 2.984833 19 O 3.454457 6.090231 7.502215 4.295466 3.285635 16 17 18 19 16 H 0.000000 17 O 3.655473 0.000000 18 S 2.419930 1.683312 0.000000 19 O 3.066988 2.577884 1.463193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108185 0.6922103 0.5695523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592849118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787296716949E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040618 0.000038947 0.000097941 2 6 -0.000068941 0.000019665 -0.000091055 3 6 -0.000003102 -0.000024528 -0.000142294 4 6 -0.000008224 -0.000018480 -0.000059352 5 6 0.000013655 -0.000005418 0.000132039 6 6 -0.000039111 0.000034887 0.000212754 7 1 -0.000011728 -0.000030997 -0.000055878 8 1 -0.000002502 0.000005957 0.000013325 9 1 -0.000009501 0.000007050 -0.000015416 10 6 0.000014571 -0.000118975 -0.000229768 11 6 0.000029555 -0.000034717 -0.000154174 12 1 0.000005399 -0.000005096 0.000018516 13 1 0.000012097 -0.000001543 0.000033792 14 1 0.000002336 -0.000004607 -0.000015404 15 1 0.000006313 0.000000787 -0.000017529 16 1 -0.000005695 0.000032556 -0.000033731 17 8 -0.000018598 -0.000122621 -0.000255251 18 16 0.000394898 0.000006499 0.000188984 19 8 -0.000270805 0.000220633 0.000372503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394898 RMS 0.000114861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052106837 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 13.45602 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991782 -1.059495 -0.173023 2 6 0 -1.705505 -1.556840 0.044538 3 6 0 -0.634526 -0.673764 0.256386 4 6 0 -0.867901 0.716019 0.237716 5 6 0 -2.160110 1.206630 0.015663 6 6 0 -3.221429 0.320854 -0.184353 7 1 0 0.978322 -1.110026 1.597318 8 1 0 -3.819521 -1.748999 -0.334474 9 1 0 -1.535335 -2.631698 0.054691 10 6 0 0.732309 -1.185620 0.515902 11 6 0 0.301730 1.645002 0.400846 12 1 0 -2.338915 2.281103 -0.005139 13 1 0 -4.225952 0.704498 -0.353736 14 1 0 0.078202 2.690670 0.107876 15 1 0 0.709251 1.638177 1.429752 16 1 0 0.840095 -2.260124 0.279709 17 8 0 1.326153 1.268165 -0.526914 18 16 0 2.003206 -0.270681 -0.455999 19 8 0 3.169443 -0.259056 0.427970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396135 0.000000 3 C 2.426898 1.404172 0.000000 4 C 2.798576 2.429976 1.409365 0.000000 5 C 2.421282 2.800762 2.433359 1.399933 0.000000 6 C 1.399368 2.424077 2.806347 2.423508 1.396783 7 H 4.347227 3.132681 2.142358 2.931125 4.209309 8 H 1.089327 2.156302 3.413127 3.887901 3.407636 9 H 2.155206 1.088293 2.164635 3.418505 3.889040 10 C 3.789377 2.510563 1.482425 2.500858 3.786712 11 C 4.300099 3.795752 2.504819 1.502551 2.530058 12 H 3.407934 3.890177 3.421195 2.161562 1.089447 13 H 2.160441 3.409535 3.894894 3.409759 2.157846 14 H 4.854632 4.607273 3.442304 2.193449 2.687177 15 H 4.852213 4.237688 2.920205 2.181453 3.227866 16 H 4.041010 2.651414 2.166008 3.431682 4.592313 17 O 4.918110 4.183080 2.868608 2.388179 3.528768 18 S 5.064801 3.957181 2.761811 3.114173 4.442759 19 O 6.242002 5.059287 3.830353 4.157778 5.542776 6 7 8 9 10 6 C 0.000000 7 H 4.781179 0.000000 8 H 2.159755 5.211468 0.000000 9 H 3.408463 3.318683 2.479539 0.000000 10 C 4.288574 1.111619 4.664728 2.728748 0.000000 11 C 3.808999 3.078879 5.389308 4.667418 2.865494 12 H 2.157203 5.007163 4.306086 4.978447 4.660694 13 H 1.088550 5.846672 2.487007 4.305397 5.377097 14 H 4.072958 4.180184 5.924405 5.561828 3.952210 15 H 4.448699 2.766423 5.924123 5.016054 2.968077 16 H 4.834541 1.754402 4.727631 2.414823 1.105425 17 O 4.657816 3.207669 5.968105 4.871890 2.731516 18 S 5.265027 2.443562 6.008689 4.284446 1.843064 19 O 6.446276 2.625364 7.186576 5.282396 2.608807 11 12 13 14 15 11 C 0.000000 12 H 2.746353 0.000000 13 H 4.685494 2.483569 0.000000 14 H 1.108701 2.454175 4.762742 0.000000 15 H 1.106693 3.429808 5.329993 1.803696 0.000000 16 H 3.943922 5.550675 5.903819 5.012023 4.066506 17 O 1.432545 3.838101 5.583331 1.995961 2.084711 18 S 2.701674 5.056569 6.305858 3.576757 2.978945 19 O 3.442375 6.081283 7.498758 4.284754 3.264292 16 17 18 19 16 H 0.000000 17 O 3.651811 0.000000 18 S 2.419086 1.682699 0.000000 19 O 3.074429 2.577194 1.463436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137743 0.6916062 0.5691558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611042988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787848781363E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030587 0.000032896 0.000087742 2 6 -0.000062487 0.000019093 -0.000077352 3 6 -0.000001955 -0.000021525 -0.000123316 4 6 -0.000009708 -0.000015322 -0.000053840 5 6 0.000016271 -0.000007646 0.000113204 6 6 -0.000030306 0.000028810 0.000185014 7 1 -0.000011454 -0.000027470 -0.000056127 8 1 -0.000001189 0.000005249 0.000012031 9 1 -0.000008790 0.000006896 -0.000013143 10 6 0.000016630 -0.000106060 -0.000200793 11 6 0.000024604 -0.000029724 -0.000135467 12 1 0.000005454 -0.000005213 0.000015873 13 1 0.000013103 -0.000002355 0.000029611 14 1 0.000001996 -0.000004306 -0.000013753 15 1 0.000005071 0.000001028 -0.000015479 16 1 -0.000005160 0.000035672 -0.000028603 17 8 -0.000009675 -0.000106378 -0.000216870 18 16 0.000347976 0.000007537 0.000183631 19 8 -0.000259793 0.000188817 0.000307638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347976 RMS 0.000100806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061311247 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 13.72536 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995101 -1.057581 -0.167708 2 6 0 -1.707893 -1.556540 0.040023 3 6 0 -0.634583 -0.675228 0.248464 4 6 0 -0.866852 0.714698 0.234581 5 6 0 -2.160199 1.207032 0.022465 6 6 0 -3.223724 0.322995 -0.172870 7 1 0 0.975561 -1.128985 1.585502 8 1 0 -3.824411 -1.745901 -0.326067 9 1 0 -1.538680 -2.631592 0.045630 10 6 0 0.731737 -1.191572 0.502554 11 6 0 0.303477 1.643626 0.392518 12 1 0 -2.338094 2.281737 0.006003 13 1 0 -4.229068 0.708039 -0.333938 14 1 0 0.079373 2.688622 0.097599 15 1 0 0.713675 1.639250 1.420402 16 1 0 0.837340 -2.263585 0.254023 17 8 0 1.325211 1.263984 -0.537160 18 16 0 2.009436 -0.270448 -0.454164 19 8 0 3.163033 -0.250313 0.446479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396071 0.000000 3 C 2.427228 1.404334 0.000000 4 C 2.798616 2.429758 1.409267 0.000000 5 C 2.421095 2.800396 2.433409 1.400047 0.000000 6 C 1.399388 2.423988 2.806710 2.423694 1.396697 7 H 4.341083 3.126058 2.141525 2.935752 4.211063 8 H 1.089320 2.156276 3.413419 3.887934 3.407476 9 H 2.155037 1.088302 2.164693 3.418291 3.888683 10 C 3.789000 2.509767 1.482566 2.502231 3.787754 11 C 4.300115 3.796172 2.505552 1.502505 2.529279 12 H 3.407768 3.889817 3.421166 2.161577 1.089453 13 H 2.160491 3.409470 3.895246 3.409949 2.157831 14 H 4.853536 4.606412 3.442089 2.193281 2.686342 15 H 4.852835 4.240579 2.923704 2.181520 3.224932 16 H 4.039790 2.650268 2.165518 3.431445 4.591736 17 O 4.918460 4.181891 2.866799 2.387978 3.530511 18 S 5.074152 3.964440 2.765568 3.117357 4.449267 19 O 6.241116 5.059384 3.826441 4.149231 5.535381 6 7 8 9 10 6 C 0.000000 7 H 4.778506 0.000000 8 H 2.159775 5.203308 0.000000 9 H 3.408328 3.309146 2.479349 0.000000 10 C 4.289030 1.111821 4.663944 2.727129 0.000000 11 C 3.808527 3.092294 5.389315 4.668122 2.869470 12 H 2.157082 5.010804 4.305959 4.978096 4.662006 13 H 1.088539 5.843550 2.487094 4.305275 5.377529 14 H 4.071829 4.194178 5.923176 5.561067 3.955435 15 H 4.446813 2.785493 5.924831 5.020278 2.975958 16 H 4.833723 1.754782 4.726142 2.413364 1.105501 17 O 4.659504 3.217802 5.968465 4.870013 2.731843 18 S 5.274207 2.442584 6.018898 4.291144 1.842903 19 O 6.442278 2.618105 7.187349 5.285573 2.607741 11 12 13 14 15 11 C 0.000000 12 H 2.744900 0.000000 13 H 4.684765 2.483519 0.000000 14 H 1.108700 2.453180 4.761469 0.000000 15 H 1.106719 3.424413 5.326872 1.803698 0.000000 16 H 3.945945 5.550211 5.902943 5.012318 4.075273 17 O 1.432609 3.840658 5.585731 1.996153 2.084910 18 S 2.700156 5.062254 6.315918 3.575707 2.973204 19 O 3.430303 6.071878 7.494708 4.274110 3.243198 16 17 18 19 16 H 0.000000 17 O 3.647976 0.000000 18 S 2.418249 1.682121 0.000000 19 O 3.082069 2.576476 1.463677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4164100 0.6910474 0.5687944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636491106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788323667205E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021090 0.000027080 0.000077221 2 6 -0.000056162 0.000018543 -0.000064306 3 6 -0.000000909 -0.000018693 -0.000104560 4 6 -0.000011441 -0.000012179 -0.000047963 5 6 0.000018206 -0.000009599 0.000095092 6 6 -0.000022300 0.000023183 0.000157729 7 1 -0.000011200 -0.000023832 -0.000056461 8 1 0.000000087 0.000004578 0.000010688 9 1 -0.000008072 0.000006717 -0.000010974 10 6 0.000018585 -0.000093303 -0.000171597 11 6 0.000019829 -0.000025073 -0.000116699 12 1 0.000005431 -0.000005281 0.000013333 13 1 0.000013985 -0.000003095 0.000025496 14 1 0.000001689 -0.000004032 -0.000012029 15 1 0.000003921 0.000001175 -0.000013480 16 1 -0.000004647 0.000038865 -0.000023303 17 8 -0.000002185 -0.000090766 -0.000180417 18 16 0.000302806 0.000007874 0.000177509 19 8 -0.000246537 0.000157838 0.000244721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302806 RMS 0.000087315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073505127 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 13.99470 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998335 -1.055719 -0.162236 2 6 0 -1.710257 -1.556247 0.035648 3 6 0 -0.634614 -0.676679 0.240513 4 6 0 -0.865742 0.713374 0.231331 5 6 0 -2.160169 1.207385 0.029150 6 6 0 -3.225876 0.325066 -0.161382 7 1 0 0.972802 -1.148332 1.573314 8 1 0 -3.829208 -1.742874 -0.317380 9 1 0 -1.542035 -2.631479 0.036815 10 6 0 0.731182 -1.197550 0.488977 11 6 0 0.305196 1.642328 0.384104 12 1 0 -2.337124 2.282308 0.016935 13 1 0 -4.231978 0.711478 -0.314151 14 1 0 0.080469 2.686592 0.087067 15 1 0 0.717877 1.640571 1.411037 16 1 0 0.834589 -2.266838 0.227772 17 8 0 1.324481 1.259900 -0.547201 18 16 0 2.015582 -0.270155 -0.452249 19 8 0 3.156238 -0.241691 0.464887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427562 1.404499 0.000000 4 C 2.798667 2.429542 1.409167 0.000000 5 C 2.420907 2.800022 2.433452 1.400165 0.000000 6 C 1.399408 2.423894 2.807072 2.423889 1.396610 7 H 4.334818 3.119234 2.140701 2.940598 4.212998 8 H 1.089312 2.156249 3.413715 3.887977 3.407316 9 H 2.154866 1.088312 2.164751 3.418077 3.888318 10 C 3.788600 2.508943 1.482713 2.503634 3.788807 11 C 4.300146 3.796624 2.506322 1.502462 2.528476 12 H 3.407598 3.889449 3.421130 2.161592 1.089459 13 H 2.160541 3.409400 3.895595 3.410146 2.157816 14 H 4.852430 4.605543 3.441871 2.193107 2.685491 15 H 4.853390 4.243486 2.927286 2.181571 3.221864 16 H 4.038592 2.649169 2.165024 3.431152 4.591106 17 O 4.919047 4.180913 2.865115 2.387861 3.532382 18 S 5.083363 3.971643 2.769245 3.120359 4.455531 19 O 6.239767 5.059157 3.822318 4.140413 5.527555 6 7 8 9 10 6 C 0.000000 7 H 4.775874 0.000000 8 H 2.159796 5.194950 0.000000 9 H 3.408190 3.299236 2.479159 0.000000 10 C 4.289479 1.112020 4.663126 2.725457 0.000000 11 C 3.808044 3.106075 5.389338 4.668864 2.873564 12 H 2.156959 5.014700 4.305829 4.977736 4.663340 13 H 1.088528 5.840475 2.487183 4.305151 5.377951 14 H 4.070681 4.208543 5.921935 5.560298 3.958727 15 H 4.444799 2.805227 5.925462 5.024549 2.984175 16 H 4.832886 1.755176 4.724694 2.412005 1.105576 17 O 4.661386 3.227978 5.969085 4.868348 2.732166 18 S 5.283159 2.441616 6.028985 4.297868 1.842730 19 O 6.437764 2.611130 7.187624 5.288487 2.606749 11 12 13 14 15 11 C 0.000000 12 H 2.743399 0.000000 13 H 4.684014 2.483464 0.000000 14 H 1.108702 2.452166 4.760173 0.000000 15 H 1.106752 3.418827 5.323584 1.803703 0.000000 16 H 3.947946 5.549680 5.902046 5.012481 4.084310 17 O 1.432663 3.843295 5.588319 1.996325 2.085084 18 S 2.698610 5.067667 6.325715 3.574616 2.967617 19 O 3.418259 6.062034 7.490071 4.263560 3.222378 16 17 18 19 16 H 0.000000 17 O 3.643962 0.000000 18 S 2.417420 1.681578 0.000000 19 O 3.089902 2.575739 1.463914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187200 0.6905338 0.5684677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668629949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788723225921E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012136 0.000021544 0.000066356 2 6 -0.000049985 0.000018020 -0.000052034 3 6 0.000000047 -0.000016039 -0.000086071 4 6 -0.000013371 -0.000009080 -0.000041717 5 6 0.000019504 -0.000011275 0.000077830 6 6 -0.000015090 0.000018021 0.000131011 7 1 -0.000010968 -0.000020083 -0.000056866 8 1 0.000001321 0.000003950 0.000009278 9 1 -0.000007346 0.000006517 -0.000008933 10 6 0.000020448 -0.000080763 -0.000142246 11 6 0.000015288 -0.000020801 -0.000097994 12 1 0.000005340 -0.000005307 0.000010908 13 1 0.000014743 -0.000003762 0.000021491 14 1 0.000001421 -0.000003788 -0.000010243 15 1 0.000002866 0.000001228 -0.000011547 16 1 -0.000004151 0.000042113 -0.000017830 17 8 0.000003878 -0.000075973 -0.000146005 18 16 0.000259390 0.000007491 0.000170654 19 8 -0.000231199 0.000127986 0.000183958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259390 RMS 0.000074511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090176593 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 14.26404 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001346 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26404 2 -0.07510 -13.99470 3 -0.07506 -13.72536 4 -0.07500 -13.45602 5 -0.07494 -13.18668 6 -0.07487 -12.91734 7 -0.07479 -12.64800 8 -0.07470 -12.37866 9 -0.07461 -12.10932 10 -0.07450 -11.83999 11 -0.07439 -11.57065 12 -0.07427 -11.30131 13 -0.07414 -11.03197 14 -0.07400 -10.76264 15 -0.07385 -10.49331 16 -0.07370 -10.22398 17 -0.07354 -9.95466 18 -0.07336 -9.68535 19 -0.07318 -9.41605 20 -0.07299 -9.14675 21 -0.07279 -8.87746 22 -0.07257 -8.60819 23 -0.07234 -8.33892 24 -0.07210 -8.06966 25 -0.07184 -7.80043 26 -0.07156 -7.53122 27 -0.07126 -7.26207 28 -0.07093 -6.99299 29 -0.07057 -6.72401 30 -0.07015 -6.45511 31 -0.06968 -6.18622 32 -0.06912 -5.91730 33 -0.06847 -5.64832 34 -0.06769 -5.37934 35 -0.06676 -5.11045 36 -0.06565 -4.84182 37 -0.06429 -4.57351 38 -0.06256 -4.30522 39 -0.06034 -4.03698 40 -0.05746 -3.76885 41 -0.05373 -3.50032 42 -0.04906 -3.23134 43 -0.04354 -2.96215 44 -0.03742 -2.69287 45 -0.03098 -2.42356 46 -0.02454 -2.15425 47 -0.01842 -1.88493 48 -0.01292 -1.61561 49 -0.00834 -1.34630 50 -0.00482 -1.07700 51 -0.00240 -0.80771 52 -0.00093 -0.53845 53 -0.00020 -0.26925 54 0.00000 0.00000 55 -0.00014 0.26925 56 -0.00050 0.53850 57 -0.00097 0.80778 58 -0.00151 1.07707 59 -0.00206 1.34637 60 -0.00261 1.61567 61 -0.00314 1.88498 62 -0.00364 2.15429 63 -0.00411 2.42360 64 -0.00454 2.69291 65 -0.00494 2.96223 66 -0.00530 3.23155 67 -0.00564 3.50087 68 -0.00595 3.77020 69 -0.00623 4.03953 70 -0.00649 4.30886 71 -0.00673 4.57819 72 -0.00695 4.84753 73 -0.00715 5.11686 74 -0.00734 5.38620 75 -0.00752 5.65553 76 -0.00768 5.92487 77 -0.00784 6.19421 78 -0.00798 6.46355 79 -0.00811 6.73289 80 -0.00823 7.00223 81 -0.00835 7.27157 82 -0.00845 7.54091 83 -0.00856 7.81024 84 -0.00865 8.07957 85 -0.00874 8.34890 86 -0.00882 8.61822 87 -0.00890 8.88754 88 -0.00897 9.15686 89 -0.00904 9.42618 90 -0.00910 9.69549 91 -0.00917 9.96481 92 -0.00922 10.23413 93 -0.00928 10.50345 94 -0.00933 10.77277 95 -0.00938 11.04209 96 -0.00943 11.31141 97 -0.00948 11.58073 98 -0.00952 11.85004 99 -0.00956 12.11935 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998335 -1.055719 -0.162236 2 6 0 -1.710257 -1.556247 0.035648 3 6 0 -0.634614 -0.676679 0.240513 4 6 0 -0.865742 0.713374 0.231331 5 6 0 -2.160169 1.207385 0.029150 6 6 0 -3.225876 0.325066 -0.161382 7 1 0 0.972802 -1.148332 1.573314 8 1 0 -3.829208 -1.742874 -0.317380 9 1 0 -1.542035 -2.631479 0.036815 10 6 0 0.731182 -1.197550 0.488977 11 6 0 0.305196 1.642328 0.384104 12 1 0 -2.337124 2.282308 0.016935 13 1 0 -4.231978 0.711478 -0.314151 14 1 0 0.080469 2.686592 0.087067 15 1 0 0.717877 1.640571 1.411037 16 1 0 0.834589 -2.266838 0.227772 17 8 0 1.324481 1.259900 -0.547201 18 16 0 2.015582 -0.270155 -0.452249 19 8 0 3.156238 -0.241691 0.464887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427562 1.404499 0.000000 4 C 2.798667 2.429542 1.409167 0.000000 5 C 2.420907 2.800022 2.433452 1.400165 0.000000 6 C 1.399408 2.423894 2.807072 2.423889 1.396610 7 H 4.334818 3.119234 2.140701 2.940598 4.212998 8 H 1.089312 2.156249 3.413715 3.887977 3.407316 9 H 2.154866 1.088312 2.164751 3.418077 3.888318 10 C 3.788600 2.508943 1.482713 2.503634 3.788807 11 C 4.300146 3.796624 2.506322 1.502462 2.528476 12 H 3.407598 3.889449 3.421130 2.161592 1.089459 13 H 2.160541 3.409400 3.895595 3.410146 2.157816 14 H 4.852430 4.605543 3.441871 2.193107 2.685491 15 H 4.853390 4.243486 2.927286 2.181571 3.221864 16 H 4.038592 2.649169 2.165024 3.431152 4.591106 17 O 4.919047 4.180913 2.865115 2.387861 3.532382 18 S 5.083363 3.971643 2.769245 3.120359 4.455531 19 O 6.239767 5.059157 3.822318 4.140413 5.527555 6 7 8 9 10 6 C 0.000000 7 H 4.775874 0.000000 8 H 2.159796 5.194950 0.000000 9 H 3.408190 3.299236 2.479159 0.000000 10 C 4.289479 1.112020 4.663126 2.725457 0.000000 11 C 3.808044 3.106075 5.389338 4.668864 2.873564 12 H 2.156959 5.014700 4.305829 4.977736 4.663340 13 H 1.088528 5.840475 2.487183 4.305151 5.377951 14 H 4.070681 4.208543 5.921935 5.560298 3.958727 15 H 4.444799 2.805227 5.925462 5.024549 2.984175 16 H 4.832886 1.755176 4.724694 2.412005 1.105576 17 O 4.661386 3.227978 5.969085 4.868348 2.732166 18 S 5.283159 2.441616 6.028985 4.297868 1.842730 19 O 6.437764 2.611130 7.187624 5.288487 2.606749 11 12 13 14 15 11 C 0.000000 12 H 2.743399 0.000000 13 H 4.684014 2.483464 0.000000 14 H 1.108702 2.452166 4.760173 0.000000 15 H 1.106752 3.418827 5.323584 1.803703 0.000000 16 H 3.947946 5.549680 5.902046 5.012481 4.084310 17 O 1.432663 3.843295 5.588319 1.996325 2.085084 18 S 2.698610 5.067667 6.325715 3.574616 2.967617 19 O 3.418259 6.062034 7.490071 4.263560 3.222378 16 17 18 19 16 H 0.000000 17 O 3.643962 0.000000 18 S 2.417420 1.681578 0.000000 19 O 3.089902 2.575739 1.463914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187200 0.6905338 0.5684677 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110841 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206681 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907003 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123444 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.792086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846069 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863592 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810692 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562130 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779400 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.699636 Mulliken charges: 1 1 C -0.110841 2 C -0.206681 3 C 0.092997 4 C -0.102334 5 C -0.123444 6 C -0.167081 7 H 0.207914 8 H 0.146013 9 H 0.153931 10 C -0.611404 11 C -0.018041 12 H 0.149114 13 H 0.151021 14 H 0.154283 15 H 0.136408 16 H 0.189308 17 O -0.562130 18 S 1.220600 19 O -0.699636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C -0.052750 3 C 0.092997 4 C -0.102334 5 C 0.025670 6 C -0.016060 10 C -0.214181 11 C 0.272650 17 O -0.562130 18 S 1.220600 19 O -0.699636 APT charges: 1 1 C -0.110841 2 C -0.206681 3 C 0.092997 4 C -0.102334 5 C -0.123444 6 C -0.167081 7 H 0.207914 8 H 0.146013 9 H 0.153931 10 C -0.611404 11 C -0.018041 12 H 0.149114 13 H 0.151021 14 H 0.154283 15 H 0.136408 16 H 0.189308 17 O -0.562130 18 S 1.220600 19 O -0.699636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C -0.052750 3 C 0.092997 4 C -0.102334 5 C 0.025670 6 C -0.016060 10 C -0.214181 11 C 0.272650 17 O -0.562130 18 S 1.220600 19 O -0.699636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0446 Y= -0.9987 Z= -0.6148 Tot= 4.2112 N-N= 3.410668629949D+02 E-N=-6.103380217973D+02 KE=-3.436847677386D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.391 -5.618 95.100 11.353 -2.416 30.589 This type of calculation cannot be archived. We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 1 hours 14 minutes 41.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:05:16 2017.