Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15248. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altlef t_ts_pm6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57183 -0.37622 1.72969 C -0.20527 0.82154 1.13168 C 0.67999 -1.55411 0.05278 C -0.12124 -1.59902 1.18591 H -1.30588 -0.38838 2.53802 H -0.51486 -2.53951 1.55836 H 0.88502 -2.45332 -0.53103 H -0.62303 1.76202 1.49611 S -1.39792 0.37211 -0.78893 O -0.65246 -0.83853 -1.1683 O -2.7591 0.4864 -0.3669 C 1.56 -0.37632 -0.17977 C 2.73074 -0.51355 -0.81679 H 3.08737 -1.45435 -1.21164 H 3.41744 0.3041 -0.98662 C 1.05167 0.91378 0.35994 C 1.67614 2.08669 0.17654 H 2.59726 2.19436 -0.37559 H 1.31462 3.02144 0.57705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571825 -0.376216 1.729690 2 6 0 -0.205274 0.821541 1.131678 3 6 0 0.679991 -1.554107 0.052778 4 6 0 -0.121235 -1.599017 1.185914 5 1 0 -1.305883 -0.388381 2.538024 6 1 0 -0.514859 -2.539508 1.558363 7 1 0 0.885022 -2.453323 -0.531030 8 1 0 -0.623034 1.762023 1.496105 9 16 0 -1.397920 0.372114 -0.788933 10 8 0 -0.652457 -0.838531 -1.168302 11 8 0 -2.759099 0.486404 -0.366900 12 6 0 1.560004 -0.376316 -0.179766 13 6 0 2.730740 -0.513548 -0.816794 14 1 0 3.087371 -1.454349 -1.211643 15 1 0 3.417435 0.304101 -0.986618 16 6 0 1.051665 0.913776 0.359942 17 6 0 1.676140 2.086692 0.176537 18 1 0 2.597257 2.194358 -0.375585 19 1 0 1.314619 3.021439 0.577049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388020 0.000000 3 C 2.401355 2.755254 0.000000 4 C 1.412079 2.422624 1.388516 0.000000 5 H 1.091967 2.157095 3.388076 2.167310 0.000000 6 H 2.170813 3.402140 2.159969 1.085441 2.492549 7 H 3.398181 3.831198 1.091540 2.165707 4.299203 8 H 2.151569 1.091713 3.844188 3.412420 2.485179 9 S 2.754250 2.305024 2.955760 3.068437 3.414010 10 O 2.935744 2.871536 1.943837 2.530389 3.790310 11 O 3.150233 2.979945 4.020840 3.703855 3.363877 12 C 2.861943 2.504187 1.488520 2.487297 3.949663 13 C 4.172574 3.768180 2.458554 3.650047 5.250219 14 H 4.817004 4.638140 2.721064 4.008037 5.873412 15 H 4.873947 4.228350 3.467979 4.567706 5.934001 16 C 2.485158 1.477829 2.514545 2.893450 3.463768 17 C 3.678525 2.460207 3.776645 4.223014 4.538179 18 H 4.591635 3.465638 4.232067 4.921196 5.513090 19 H 4.053555 2.730795 4.649004 4.876577 4.726450 6 7 8 9 10 6 H 0.000000 7 H 2.516477 0.000000 8 H 4.303341 4.914535 0.000000 9 S 3.842803 3.641625 2.784546 0.000000 10 O 3.216669 2.318946 3.723280 1.471495 0.000000 11 O 4.230768 4.684928 3.108177 1.429679 2.614505 12 C 3.464902 2.212000 3.485210 3.111358 2.466947 13 C 4.503310 2.692780 4.666425 4.222678 3.416898 14 H 4.671891 2.512275 5.607500 4.861326 3.790438 15 H 5.479596 3.771480 4.961334 4.819891 4.231151 16 C 3.976856 3.486970 2.194312 2.759308 2.882732 17 C 5.302042 4.662430 2.670743 3.649898 3.973397 18 H 5.986227 4.955487 3.749721 4.410541 4.515247 19 H 5.935832 5.602268 2.487025 4.030223 4.670654 11 12 13 14 15 11 O 0.000000 12 C 4.408396 0.000000 13 C 5.598271 1.339873 0.000000 14 H 6.217823 2.135363 1.080832 0.000000 15 H 6.210222 2.136358 1.081175 1.803254 0.000000 16 C 3.902931 1.487962 2.498250 3.495997 2.789587 17 C 4.746324 2.491355 2.976598 4.056795 2.750031 18 H 5.622075 2.778957 2.746860 3.775218 2.149215 19 H 4.890053 3.489659 4.055161 5.135635 3.775025 16 17 18 19 16 C 0.000000 17 C 1.341394 0.000000 18 H 2.137696 1.079299 0.000000 19 H 2.135070 1.079286 1.799093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5587302 0.9422693 0.8590342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7633825672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061665156E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353705 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827423 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810145 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.624181 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.628689 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008083 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327583 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.900570 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003131 2 C -0.349661 3 C 0.122832 4 C -0.353705 5 H 0.146562 6 H 0.172577 7 H 0.145134 8 H 0.171412 9 S 1.189855 10 O -0.624181 11 O -0.628689 12 C -0.008083 13 C -0.327583 14 H 0.158193 15 H 0.160329 16 C 0.099430 17 C -0.400776 18 H 0.161896 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149693 2 C -0.178249 3 C 0.267965 4 C -0.181128 9 S 1.189855 10 O -0.624181 11 O -0.628689 12 C -0.008083 13 C -0.009061 16 C 0.099430 17 C -0.077551 APT charges: 1 1 C 0.003131 2 C -0.349661 3 C 0.122832 4 C -0.353705 5 H 0.146562 6 H 0.172577 7 H 0.145134 8 H 0.171412 9 S 1.189855 10 O -0.624181 11 O -0.628689 12 C -0.008083 13 C -0.327583 14 H 0.158193 15 H 0.160329 16 C 0.099430 17 C -0.400776 18 H 0.161896 19 H 0.161328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149693 2 C -0.178249 3 C 0.267965 4 C -0.181128 9 S 1.189855 10 O -0.624181 11 O -0.628689 12 C -0.008083 13 C -0.009061 16 C 0.099430 17 C -0.077551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633825672D+02 E-N=-6.237545035923D+02 KE=-3.449010803316D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.242 -15.575 98.096 -20.928 3.373 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001298 0.000005582 0.000005542 2 6 0.000000297 0.000003241 0.000007468 3 6 -0.000001780 -0.000002852 0.000012363 4 6 0.000006937 -0.000003002 -0.000010583 5 1 -0.000000263 0.000000008 -0.000000809 6 1 -0.000000308 -0.000000294 -0.000000404 7 1 -0.000002815 0.000001530 -0.000000773 8 1 0.000001900 0.000002047 0.000001743 9 16 0.000004046 -0.000017809 -0.000007500 10 8 -0.000011624 0.000012873 -0.000007082 11 8 -0.000001841 -0.000001225 0.000000015 12 6 0.000004271 -0.000001982 0.000000541 13 6 0.000000786 0.000000093 -0.000000377 14 1 -0.000000037 0.000000088 0.000000078 15 1 -0.000000061 -0.000000270 -0.000000022 16 6 0.000001397 0.000000492 -0.000000953 17 6 -0.000000204 0.000001450 0.000001049 18 1 0.000000387 0.000000080 -0.000000216 19 1 0.000000210 -0.000000050 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017809 RMS 0.000004705 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 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519747 -0.378017 1.746927 2 6 0 -0.163642 0.823588 1.132722 3 6 0 0.713391 -1.542299 0.051100 4 6 0 -0.072774 -1.593473 1.205711 5 1 0 -1.244052 -0.382885 2.564168 6 1 0 -0.450009 -2.538647 1.582448 7 1 0 0.922121 -2.445590 -0.525981 8 1 0 -0.576911 1.762359 1.506658 9 16 0 -1.341384 0.376934 -0.765209 10 8 0 -0.586448 -0.844500 -1.136101 11 8 0 -2.706099 0.486981 -0.348100 12 6 0 1.611256 -0.372124 -0.163883 13 6 0 2.782935 -0.512041 -0.797680 14 1 0 3.137455 -1.452479 -1.195330 15 1 0 3.473425 0.304018 -0.961433 16 6 0 1.103055 0.917457 0.376984 17 6 0 1.728716 2.089818 0.195442 18 1 0 2.651795 2.197135 -0.353213 19 1 0 1.366108 3.024659 0.594626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395677 0.000000 3 C 2.398335 2.745271 0.000000 4 C 1.403579 2.419869 1.397784 0.000000 5 H 1.092027 2.161457 3.389887 2.163983 0.000000 6 H 2.168003 3.404245 2.165926 1.085168 2.498317 7 H 3.394106 3.823311 1.092029 2.171331 4.300707 8 H 2.154578 1.091746 3.834617 3.406807 2.483037 9 S 2.748794 2.277876 2.927783 3.062091 3.416364 10 O 2.921285 2.847603 1.893661 2.511753 3.786492 11 O 3.149206 2.961457 3.996279 3.698245 3.372766 12 C 2.862238 2.502234 1.490533 2.490670 3.949071 13 C 4.171414 3.767316 2.462695 3.652142 5.247411 14 H 4.815233 4.636544 2.727222 4.011289 5.871580 15 H 4.872967 4.228912 3.471584 4.568645 5.929274 16 C 2.487666 1.477996 2.511660 2.893809 3.461729 17 C 3.681427 2.462286 3.774121 4.222871 4.534586 18 H 4.593547 3.467178 4.231341 4.921609 5.508651 19 H 4.057395 2.733934 4.645273 4.875546 4.722646 6 7 8 9 10 6 H 0.000000 7 H 2.517315 0.000000 8 H 4.303545 4.907703 0.000000 9 S 3.847942 3.625924 2.768609 0.000000 10 O 3.206128 2.282874 3.712139 1.483034 0.000000 11 O 4.239267 4.668575 3.098411 1.431271 2.624254 12 C 3.462991 2.214788 3.483504 3.104958 2.449132 13 C 4.497117 2.697232 4.665987 4.219163 3.402616 14 H 4.665373 2.518333 5.606463 4.857134 3.773671 15 H 5.472240 3.776124 4.962202 4.819357 4.222815 16 C 3.976154 3.486857 2.193697 2.751736 2.871992 17 C 5.300313 4.662722 2.672533 3.644494 3.967772 18 H 5.982943 4.957471 3.751359 4.407760 4.511172 19 H 5.935019 5.601474 2.490086 4.023694 4.666720 11 12 13 14 15 11 O 0.000000 12 C 4.405854 0.000000 13 C 5.597290 1.339442 0.000000 14 H 6.215016 2.135493 1.080848 0.000000 15 H 6.212581 2.135633 1.081455 1.803570 0.000000 16 C 3.901372 1.487893 2.499060 3.496792 2.790399 17 C 4.746800 2.490797 2.977808 4.057912 2.751627 18 H 5.624205 2.778428 2.748525 3.776865 2.151488 19 H 4.889929 3.489064 4.056373 5.136767 3.776770 16 17 18 19 16 C 0.000000 17 C 1.341208 0.000000 18 H 2.137606 1.079172 0.000000 19 H 2.134682 1.079241 1.798940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5649681 0.9463822 0.8609486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1005775056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.098278 0.005085 0.033907 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604290238920E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-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 -0.000075959 -0.001353853 0.000062168 2 6 -0.001958317 0.000170177 -0.003524815 3 6 -0.003628915 0.002005584 -0.004325384 4 6 -0.000987477 0.000630058 0.000820473 5 1 0.000229025 0.000059046 0.000105948 6 1 0.000271871 0.000022049 0.000086976 7 1 -0.000141916 0.000024851 -0.000135451 8 1 -0.000055566 -0.000041783 -0.000072653 9 16 0.001919589 0.001731563 0.003115465 10 8 0.004076440 -0.002958232 0.003409515 11 8 0.000206006 -0.000492333 0.000273460 12 6 0.000049547 0.000195390 -0.000286288 13 6 0.000005377 -0.000190108 0.000229805 14 1 -0.000027435 -0.000006518 -0.000015768 15 1 0.000044129 -0.000052804 0.000097797 16 6 -0.000044420 0.000189525 -0.000075951 17 6 0.000090160 0.000056627 0.000178939 18 1 0.000034363 0.000001582 0.000058796 19 1 -0.000006501 0.000009179 -0.000003032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325384 RMS 0.001391299 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 = 0.000005718 at pt 43 Maximum DWI gradient std dev = 0.037904042 at pt 39 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.30315 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519830 -0.383315 1.746821 2 6 0 -0.173557 0.823206 1.115894 3 6 0 0.694876 -1.532649 0.030980 4 6 0 -0.076787 -1.590458 1.208491 5 1 0 -1.233213 -0.379628 2.573416 6 1 0 -0.435605 -2.540724 1.589187 7 1 0 0.911221 -2.441989 -0.535142 8 1 0 -0.580681 1.759909 1.501751 9 16 0 -1.337499 0.379729 -0.759698 10 8 0 -0.571810 -0.854706 -1.123240 11 8 0 -2.705589 0.485223 -0.346986 12 6 0 1.611299 -0.370846 -0.165122 13 6 0 2.783250 -0.512973 -0.796745 14 1 0 3.136030 -1.453046 -1.196830 15 1 0 3.476693 0.301836 -0.955797 16 6 0 1.102966 0.918248 0.376752 17 6 0 1.729263 2.090177 0.196195 18 1 0 2.653763 2.197305 -0.349861 19 1 0 1.365633 3.025122 0.594113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404872 0.000000 3 C 2.395953 2.735190 0.000000 4 C 1.394016 2.417377 1.409020 0.000000 5 H 1.091874 2.166576 3.392781 2.160196 0.000000 6 H 2.164799 3.407154 2.173065 1.084751 2.505039 7 H 3.390192 3.816302 1.092794 2.177504 4.302913 8 H 2.158048 1.091809 3.825068 3.400716 2.480298 9 S 2.744714 2.251505 2.900501 3.056927 3.420109 10 O 2.908980 2.826255 1.842912 2.494664 3.785290 11 O 3.148957 2.943712 3.972131 3.693042 3.382987 12 C 2.863108 2.500494 1.492673 2.494774 3.948533 13 C 4.170956 3.766466 2.467017 3.655374 5.244782 14 H 4.814013 4.635017 2.733695 4.015800 5.870031 15 H 4.872963 4.229427 3.475280 4.570792 5.924774 16 C 2.490907 1.478131 2.508583 2.894341 3.459413 17 C 3.685244 2.464099 3.771222 4.222989 4.530715 18 H 4.596452 3.468476 4.230229 4.922552 5.504064 19 H 4.062161 2.736749 4.641154 4.874589 4.718470 6 7 8 9 10 6 H 0.000000 7 H 2.517234 0.000000 8 H 4.303967 4.902107 0.000000 9 S 3.854830 3.615143 2.755326 0.000000 10 O 3.196634 2.250491 3.704979 1.497422 0.000000 11 O 4.249464 4.656746 3.091584 1.432875 2.636473 12 C 3.460604 2.217354 3.481861 3.100369 2.432710 13 C 4.490598 2.700746 4.665309 4.216498 3.388187 14 H 4.658488 2.523017 5.605298 4.854133 3.756529 15 H 5.464720 3.779837 4.962641 4.818813 4.213788 16 C 3.975133 3.487049 2.192870 2.745430 2.863253 17 C 5.298332 4.663108 2.673835 3.639284 3.963355 18 H 5.979383 4.959217 3.752521 4.404738 4.507462 19 H 5.934077 5.600984 2.492530 4.017191 4.664339 11 12 13 14 15 11 O 0.000000 12 C 4.404707 0.000000 13 C 5.596966 1.338887 0.000000 14 H 6.213182 2.135506 1.080860 0.000000 15 H 6.214893 2.134798 1.081700 1.803818 0.000000 16 C 3.900820 1.487882 2.499769 3.497506 2.791099 17 C 4.747508 2.490200 2.978793 4.058810 2.752955 18 H 5.626179 2.777816 2.749924 3.778227 2.153410 19 H 4.889949 3.488466 4.057370 5.137682 3.778239 16 17 18 19 16 C 0.000000 17 C 1.340995 0.000000 18 H 2.137505 1.079053 0.000000 19 H 2.134282 1.079208 1.798791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5702822 0.9499623 0.8625423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3858056199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000148 0.000001 0.000105 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468749375545E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 -0.000180097 -0.002523515 0.000167203 2 6 -0.004547786 0.000006663 -0.007833314 3 6 -0.008463213 0.004524242 -0.009497132 4 6 -0.001944048 0.001224801 0.001447504 5 1 0.000487667 0.000137256 0.000312004 6 1 0.000605861 -0.000017752 0.000233310 7 1 -0.000368793 0.000124204 -0.000306836 8 1 -0.000142782 -0.000107031 -0.000187585 9 16 0.004491481 0.003880282 0.006864130 10 8 0.009187867 -0.006711313 0.007679889 11 8 0.000338310 -0.001071322 0.000697703 12 6 0.000099741 0.000511049 -0.000548576 13 6 0.000103853 -0.000404194 0.000455100 14 1 -0.000059594 -0.000015256 -0.000050903 15 1 0.000115320 -0.000097309 0.000212110 16 6 -0.000000218 0.000369637 -0.000113227 17 6 0.000215742 0.000142540 0.000363260 18 1 0.000080820 0.000003610 0.000124991 19 1 -0.000020130 0.000023409 -0.000019629 ------------------------------------------------------------------- Cartesian Forces: Max 0.009497132 RMS 0.003115212 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 = 0.000004615 at pt 69 Maximum DWI gradient std dev = 0.012287844 at pt 21 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60627 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520070 -0.388644 1.747062 2 6 0 -0.183367 0.822956 1.099145 3 6 0 0.676515 -1.522900 0.010768 4 6 0 -0.080845 -1.587625 1.211460 5 1 0 -1.221800 -0.376091 2.583090 6 1 0 -0.420482 -2.542867 1.595992 7 1 0 0.901931 -2.438822 -0.542901 8 1 0 -0.584179 1.757454 1.497194 9 16 0 -1.333853 0.382903 -0.754242 10 8 0 -0.557019 -0.865652 -1.111042 11 8 0 -2.705212 0.483540 -0.345781 12 6 0 1.611549 -0.369681 -0.166139 13 6 0 2.783573 -0.513824 -0.795844 14 1 0 3.134655 -1.453545 -1.198260 15 1 0 3.479780 0.299734 -0.950617 16 6 0 1.103026 0.918965 0.376616 17 6 0 1.729755 2.090510 0.196921 18 1 0 2.655638 2.197439 -0.346704 19 1 0 1.365099 3.025613 0.593497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414617 0.000000 3 C 2.394383 2.725253 0.000000 4 C 1.384682 2.415374 1.421072 0.000000 5 H 1.091570 2.172130 3.396412 2.156609 0.000000 6 H 2.161809 3.410550 2.180980 1.084300 2.512249 7 H 3.386628 3.809644 1.093743 2.183613 4.305452 8 H 2.161546 1.091961 3.815696 3.394782 2.477447 9 S 2.741177 2.225378 2.873831 3.052375 3.424385 10 O 2.897872 2.806411 1.792216 2.478307 3.785263 11 O 3.148896 2.926212 3.948292 3.688093 3.393783 12 C 2.864349 2.499010 1.495159 2.499073 3.947932 13 C 4.170863 3.765727 2.471549 3.658853 5.242058 14 H 4.813102 4.633552 2.740258 4.020468 5.868408 15 H 4.873411 4.230122 3.479160 4.573265 5.920193 16 C 2.494475 1.478538 2.505686 2.895084 3.456951 17 C 3.689289 2.465915 3.768382 4.223297 4.526544 18 H 4.599653 3.469818 4.229141 4.923711 5.499207 19 H 4.067152 2.739548 4.637100 4.873869 4.714034 6 7 8 9 10 6 H 0.000000 7 H 2.516837 0.000000 8 H 4.304570 4.896861 0.000000 9 S 3.862380 3.606317 2.742329 0.000000 10 O 3.187433 2.219500 3.699233 1.513165 0.000000 11 O 4.260237 4.646562 3.085158 1.434432 2.649657 12 C 3.457889 2.219652 3.480316 3.096391 2.416923 13 C 4.483733 2.703733 4.664599 4.214148 3.373824 14 H 4.651179 2.526919 5.604080 4.851521 3.739208 15 H 5.456890 3.783018 4.963113 4.818355 4.204713 16 C 3.973945 3.487217 2.192127 2.739449 2.855475 17 C 5.296140 4.663419 2.675057 3.634051 3.959671 18 H 5.975541 4.960735 3.753660 4.401666 4.504210 19 H 5.933066 5.600534 2.494911 4.010569 4.662826 11 12 13 14 15 11 O 0.000000 12 C 4.403940 0.000000 13 C 5.596790 1.338262 0.000000 14 H 6.211527 2.135389 1.080867 0.000000 15 H 6.217214 2.133966 1.081913 1.804003 0.000000 16 C 3.900530 1.487879 2.500357 3.498078 2.791765 17 C 4.748243 2.489643 2.979710 4.059630 2.754325 18 H 5.628159 2.777198 2.751188 3.779456 2.155273 19 H 4.889971 3.487951 4.058319 5.138539 3.779759 16 17 18 19 16 C 0.000000 17 C 1.340745 0.000000 18 H 2.137356 1.078991 0.000000 19 H 2.133937 1.079197 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751113 0.9533191 0.8639695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6490212142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223960799042E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346197 -0.003652249 0.000414444 2 6 -0.007304939 -0.000195961 -0.012359348 3 6 -0.013582001 0.007237949 -0.014890715 4 6 -0.002886656 0.001752703 0.002073268 5 1 0.000785711 0.000236137 0.000560609 6 1 0.000996498 -0.000070867 0.000393548 7 1 -0.000533123 0.000200727 -0.000427313 8 1 -0.000225089 -0.000165249 -0.000291972 9 16 0.007026525 0.006659996 0.010812158 10 8 0.014598852 -0.011148823 0.011701309 11 8 0.000376835 -0.001673125 0.001221056 12 6 0.000248215 0.000800013 -0.000716901 13 6 0.000230570 -0.000603946 0.000687674 14 1 -0.000091577 -0.000022600 -0.000084752 15 1 0.000182995 -0.000146215 0.000318314 16 6 0.000109128 0.000520538 -0.000127902 17 6 0.000325081 0.000227953 0.000564173 18 1 0.000126497 0.000004036 0.000194050 19 1 -0.000037324 0.000038982 -0.000041701 ------------------------------------------------------------------- Cartesian Forces: Max 0.014890715 RMS 0.004937164 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 = 0.000002552 at pt 17 Maximum DWI gradient std dev = 0.006576161 at pt 12 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.90942 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520454 -0.393661 1.747596 2 6 0 -0.193273 0.822658 1.082407 3 6 0 0.658145 -1.513080 -0.009346 4 6 0 -0.084741 -1.585083 1.214302 5 1 0 -1.209639 -0.372210 2.593247 6 1 0 -0.404479 -2.545039 1.602826 7 1 0 0.893804 -2.435825 -0.549591 8 1 0 -0.587798 1.754992 1.492493 9 16 0 -1.330286 0.386406 -0.748758 10 8 0 -0.542239 -0.877189 -1.099414 11 8 0 -2.704898 0.481835 -0.344487 12 6 0 1.611914 -0.368594 -0.167020 13 6 0 2.783916 -0.514640 -0.794920 14 1 0 3.133229 -1.454006 -1.199676 15 1 0 3.482844 0.297563 -0.945604 16 6 0 1.103191 0.919620 0.376468 17 6 0 1.730192 2.090830 0.197686 18 1 0 2.657565 2.197495 -0.343478 19 1 0 1.364460 3.026174 0.592735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424414 0.000000 3 C 2.393541 2.715237 0.000000 4 C 1.376130 2.413792 1.433311 0.000000 5 H 1.091129 2.177923 3.400543 2.153589 0.000000 6 H 2.159360 3.414210 2.189340 1.083835 2.520000 7 H 3.383434 3.803008 1.094924 2.189208 4.308179 8 H 2.164792 1.092276 3.806335 3.389183 2.474537 9 S 2.737903 2.199155 2.847567 3.048238 3.429148 10 O 2.887861 2.787760 1.741703 2.462459 3.786314 11 O 3.148825 2.908685 3.924547 3.683368 3.405213 12 C 2.865898 2.497769 1.498126 2.503304 3.947182 13 C 4.171077 3.765154 2.476472 3.662242 5.239126 14 H 4.812499 4.632140 2.747074 4.024898 5.866605 15 H 4.874168 4.231122 3.483379 4.575720 5.915358 16 C 2.498184 1.479382 2.502988 2.895978 3.454290 17 C 3.693281 2.467936 3.765675 4.223722 4.521934 18 H 4.602878 3.471398 4.228201 4.924918 5.493906 19 H 4.072085 2.742589 4.633164 4.873420 4.709252 6 7 8 9 10 6 H 0.000000 7 H 2.516022 0.000000 8 H 4.305351 4.891646 0.000000 9 S 3.870457 3.598782 2.729015 0.000000 10 O 3.178491 2.189491 3.694379 1.529919 0.000000 11 O 4.271525 4.637399 3.078561 1.436002 2.663449 12 C 3.454722 2.221595 3.478841 3.092731 2.401750 13 C 4.476335 2.706227 4.663898 4.211968 3.359682 14 H 4.643248 2.530139 5.602811 4.849063 3.721805 15 H 5.448502 3.785679 4.963723 4.817973 4.195830 16 C 3.972517 3.487183 2.191530 2.733544 2.848542 17 C 5.293630 4.663537 2.676264 3.628683 3.956709 18 H 5.971251 4.961954 3.754861 4.398551 4.501540 19 H 5.931935 5.599987 2.497355 4.003703 4.662093 11 12 13 14 15 11 O 0.000000 12 C 4.403361 0.000000 13 C 5.596690 1.337602 0.000000 14 H 6.209876 2.135158 1.080859 0.000000 15 H 6.219603 2.133153 1.082072 1.804101 0.000000 16 C 3.900382 1.487842 2.500818 3.498484 2.792414 17 C 4.748983 2.489130 2.980617 4.060419 2.755850 18 H 5.630231 2.776570 2.752352 3.780581 2.157170 19 H 4.889962 3.487537 4.059286 5.139387 3.781448 16 17 18 19 16 C 0.000000 17 C 1.340457 0.000000 18 H 2.137139 1.079008 0.000000 19 H 2.133682 1.079208 1.798700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5795994 0.9565344 0.8652760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8989489226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125509782072E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-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 -0.000555529 -0.004365223 0.000750449 2 6 -0.009848702 -0.000440982 -0.016365647 3 6 -0.018002264 0.009588107 -0.019418704 4 6 -0.003557100 0.002036982 0.002452086 5 1 0.001087345 0.000342993 0.000802661 6 1 0.001386656 -0.000113583 0.000528640 7 1 -0.000628937 0.000262095 -0.000493618 8 1 -0.000320892 -0.000215253 -0.000415773 9 16 0.009312607 0.009608038 0.014470334 10 8 0.019134545 -0.015387281 0.014747536 11 8 0.000434545 -0.002295600 0.001740029 12 6 0.000373632 0.001016381 -0.000834752 13 6 0.000350758 -0.000790683 0.000940587 14 1 -0.000126604 -0.000030582 -0.000115049 15 1 0.000249182 -0.000198674 0.000417823 16 6 0.000208713 0.000623336 -0.000212260 17 6 0.000387904 0.000305179 0.000800994 18 1 0.000173450 -0.000001038 0.000274099 19 1 -0.000059305 0.000055789 -0.000069433 ------------------------------------------------------------------- Cartesian Forces: Max 0.019418704 RMS 0.006527471 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 = 0.000006720 at pt 27 Maximum DWI gradient std dev = 0.005465934 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21259 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520961 -0.398152 1.748348 2 6 0 -0.203466 0.822184 1.065533 3 6 0 0.639750 -1.503254 -0.029176 4 6 0 -0.088343 -1.582873 1.216812 5 1 0 -1.196533 -0.367894 2.603931 6 1 0 -0.387411 -2.547181 1.609641 7 1 0 0.886567 -2.432840 -0.555449 8 1 0 -0.591923 1.752510 1.487140 9 16 0 -1.326657 0.390250 -0.743134 10 8 0 -0.527653 -0.889223 -1.088342 11 8 0 -2.704568 0.480009 -0.343100 12 6 0 1.612293 -0.367563 -0.167840 13 6 0 2.784282 -0.515469 -0.793916 14 1 0 3.131656 -1.454471 -1.201122 15 1 0 3.486038 0.295186 -0.940464 16 6 0 1.103389 0.920228 0.376210 17 6 0 1.730570 2.091149 0.198553 18 1 0 2.659676 2.197440 -0.339894 19 1 0 1.363666 3.026831 0.591790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433966 0.000000 3 C 2.393342 2.705007 0.000000 4 C 1.368668 2.412559 1.445318 0.000000 5 H 1.090567 2.183835 3.405030 2.151362 0.000000 6 H 2.157638 3.417969 2.197855 1.083350 2.528356 7 H 3.380616 3.796174 1.096363 2.194037 4.311031 8 H 2.167629 1.092775 3.796871 3.383999 2.471616 9 S 2.734631 2.172419 2.821675 3.044343 3.434321 10 O 2.878889 2.770052 1.691655 2.447014 3.788411 11 O 3.148565 2.890820 3.900813 3.678782 3.417324 12 C 2.867661 2.496735 1.501619 2.507270 3.946164 13 C 4.171511 3.764772 2.481847 3.665291 5.235841 14 H 4.812151 4.630759 2.754166 4.028807 5.864495 15 H 4.875086 4.232516 3.488005 4.577898 5.910066 16 C 2.501880 1.480760 2.500513 2.896957 3.451325 17 C 3.697009 2.470308 3.763174 4.224185 4.516709 18 H 4.605899 3.473347 4.227503 4.926024 5.487931 19 H 4.076757 2.746052 4.629397 4.873228 4.703986 6 7 8 9 10 6 H 0.000000 7 H 2.514699 0.000000 8 H 4.306295 4.886231 0.000000 9 S 3.878948 3.592133 2.714721 0.000000 10 O 3.169796 2.160265 3.689985 1.547458 0.000000 11 O 4.283258 4.628826 3.071206 1.437609 2.677525 12 C 3.450941 2.223126 3.477389 3.089122 2.387221 13 C 4.468175 2.708228 4.663229 4.209838 3.345937 14 H 4.634463 2.532692 5.601475 4.846577 3.704426 15 H 5.439274 3.787824 4.964556 4.817677 4.187410 16 C 3.970739 3.486842 2.191105 2.727441 2.842415 17 C 5.290664 4.663404 2.677518 3.623047 3.954527 18 H 5.966311 4.962849 3.756183 4.395383 4.499637 19 H 5.930591 5.599266 2.499974 3.996426 4.662125 11 12 13 14 15 11 O 0.000000 12 C 4.402770 0.000000 13 C 5.596578 1.336939 0.000000 14 H 6.208053 2.134832 1.080838 0.000000 15 H 6.222105 2.132394 1.082173 1.804114 0.000000 16 C 3.900222 1.487743 2.501165 3.498720 2.793085 17 C 4.749695 2.488674 2.981571 4.061226 2.757628 18 H 5.632467 2.775942 2.753459 3.781658 2.159196 19 H 4.889871 3.487228 4.060323 5.140272 3.783404 16 17 18 19 16 C 0.000000 17 C 1.340139 0.000000 18 H 2.136844 1.079102 0.000000 19 H 2.133540 1.079238 1.798768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838675 0.9596852 0.8664979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1424742489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556201979208E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742354 -0.004449583 0.001046649 2 6 -0.011894700 -0.000779045 -0.019326624 3 6 -0.020900091 0.011090275 -0.022141745 4 6 -0.003773912 0.002044832 0.002419728 5 1 0.001356935 0.000444873 0.000996225 6 1 0.001721432 -0.000132644 0.000615059 7 1 -0.000657371 0.000306017 -0.000508730 8 1 -0.000436795 -0.000250609 -0.000567776 9 16 0.011250825 0.012253082 0.017440472 10 8 0.021762049 -0.018570494 0.016259633 11 8 0.000583073 -0.002934412 0.002176419 12 6 0.000389316 0.001143665 -0.000930434 13 6 0.000444822 -0.000968999 0.001212890 14 1 -0.000164145 -0.000040100 -0.000139822 15 1 0.000311561 -0.000253432 0.000511627 16 6 0.000223168 0.000672267 -0.000411296 17 6 0.000390403 0.000364796 0.001078985 18 1 0.000221773 -0.000012683 0.000369333 19 1 -0.000085988 0.000072194 -0.000100593 ------------------------------------------------------------------- Cartesian Forces: Max 0.022141745 RMS 0.007613798 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 = 0.000009390 at pt 28 Maximum DWI gradient std dev = 0.004711693 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51576 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521551 -0.402016 1.749229 2 6 0 -0.214164 0.821432 1.048267 3 6 0 0.621449 -1.493537 -0.048516 4 6 0 -0.091572 -1.580970 1.218877 5 1 0 -1.182204 -0.363022 2.615203 6 1 0 -0.369026 -2.549216 1.616439 7 1 0 0.880064 -2.429805 -0.560638 8 1 0 -0.596928 1.749986 1.480633 9 16 0 -1.322820 0.394489 -0.737235 10 8 0 -0.513528 -0.901677 -1.077912 11 8 0 -2.704133 0.477944 -0.341604 12 6 0 1.612596 -0.366565 -0.168662 13 6 0 2.784673 -0.516368 -0.792766 14 1 0 3.129845 -1.454990 -1.202636 15 1 0 3.489513 0.292463 -0.934899 16 6 0 1.103529 0.920803 0.375751 17 6 0 1.730883 2.091473 0.199593 18 1 0 2.662104 2.197241 -0.335622 19 1 0 1.362648 3.027599 0.590626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443142 0.000000 3 C 2.393690 2.694487 0.000000 4 C 1.362384 2.411570 1.456821 0.000000 5 H 1.089905 2.189821 3.409784 2.150024 0.000000 6 H 2.156703 3.421706 2.206259 1.082838 2.537367 7 H 3.378157 3.788991 1.098067 2.198015 4.313990 8 H 2.170008 1.093463 3.787239 3.379226 2.468724 9 S 2.731109 2.144625 2.796276 3.040523 3.439830 10 O 2.870967 2.753064 1.642597 2.432020 3.791619 11 O 3.147948 2.872224 3.877129 3.674194 3.430189 12 C 2.869520 2.495857 1.505613 2.510823 3.944721 13 C 4.172042 3.764590 2.487630 3.667816 5.232006 14 H 4.811959 4.629369 2.761436 4.032012 5.861916 15 H 4.876010 4.234380 3.493030 4.579593 5.904051 16 C 2.505429 1.482723 2.498287 2.897929 3.447887 17 C 3.700312 2.473148 3.760943 4.224585 4.510630 18 H 4.608513 3.475762 4.227119 4.926873 5.480968 19 H 4.081033 2.750082 4.625856 4.873230 4.698031 6 7 8 9 10 6 H 0.000000 7 H 2.512798 0.000000 8 H 4.307380 4.880466 0.000000 9 S 3.887789 3.586158 2.698745 0.000000 10 O 3.161454 2.131864 3.685705 1.565587 0.000000 11 O 4.295387 4.620547 3.062507 1.439275 2.691515 12 C 3.446357 2.224232 3.475911 3.085311 2.373496 13 C 4.458987 2.709734 4.662610 4.207641 3.332852 14 H 4.624567 2.534549 5.600057 4.843904 3.687259 15 H 5.428885 3.789464 4.965699 4.817471 4.179803 16 C 3.968470 3.486163 2.190859 2.720829 2.837154 17 C 5.287066 4.663024 2.678876 3.616974 3.953270 18 H 5.960465 4.963452 3.757673 4.392133 4.498770 19 H 5.928901 5.598353 2.502868 3.988511 4.662968 11 12 13 14 15 11 O 0.000000 12 C 4.401960 0.000000 13 C 5.596355 1.336306 0.000000 14 H 6.205877 2.134436 1.080809 0.000000 15 H 6.224760 2.131726 1.082224 1.804061 0.000000 16 C 3.899873 1.487565 2.501427 3.498807 2.793838 17 C 4.750340 2.488283 2.982630 4.062110 2.759762 18 H 5.634937 2.775328 2.754574 3.782761 2.161461 19 H 4.889632 3.487025 4.061482 5.141243 3.785729 16 17 18 19 16 C 0.000000 17 C 1.339803 0.000000 18 H 2.136470 1.079266 0.000000 19 H 2.133520 1.079276 1.798893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880218 0.9628439 0.8676659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3848187820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103152953062E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837839 -0.003948252 0.001185209 2 6 -0.013263392 -0.001198373 -0.021016135 3 6 -0.021691622 0.011417904 -0.022552666 4 6 -0.003516850 0.001861623 0.002019444 5 1 0.001567472 0.000531465 0.001111248 6 1 0.001959558 -0.000120430 0.000646260 7 1 -0.000620309 0.000323214 -0.000476225 8 1 -0.000565905 -0.000267558 -0.000738554 9 16 0.012754003 0.014319225 0.019477655 10 8 0.021852746 -0.020144696 0.015908490 11 8 0.000855305 -0.003580894 0.002491190 12 6 0.000264132 0.001182705 -0.001011473 13 6 0.000502168 -0.001143059 0.001495436 14 1 -0.000200531 -0.000051770 -0.000155837 15 1 0.000365244 -0.000306980 0.000597171 16 6 0.000092137 0.000673451 -0.000722786 17 6 0.000330990 0.000396214 0.001392737 18 1 0.000269220 -0.000029426 0.000479639 19 1 -0.000116527 0.000085636 -0.000130803 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552666 RMS 0.008045705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010596 at pt 19 Maximum DWI gradient std dev = 0.004272178 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81891 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522167 -0.405211 1.750134 2 6 0 -0.225643 0.820309 1.030226 3 6 0 0.603540 -1.484132 -0.067088 4 6 0 -0.094365 -1.579296 1.220464 5 1 0 -1.166248 -0.357412 2.627150 6 1 0 -0.348974 -2.551034 1.623305 7 1 0 0.874287 -2.426772 -0.565221 8 1 0 -0.603225 1.747392 1.472424 9 16 0 -1.318607 0.399254 -0.730889 10 8 0 -0.500271 -0.914492 -1.068363 11 8 0 -2.703488 0.475480 -0.339957 12 6 0 1.612737 -0.365580 -0.169542 13 6 0 2.785093 -0.517406 -0.791382 14 1 0 3.127702 -1.455629 -1.204233 15 1 0 3.493434 0.289233 -0.928575 16 6 0 1.103488 0.921361 0.374987 17 6 0 1.731115 2.091801 0.200907 18 1 0 2.665011 2.196858 -0.330219 19 1 0 1.361305 3.028493 0.589197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451927 0.000000 3 C 2.394490 2.683671 0.000000 4 C 1.357218 2.410711 1.467623 0.000000 5 H 1.089166 2.195890 3.414757 2.149581 0.000000 6 H 2.156534 3.425333 2.214270 1.082304 2.547081 7 H 3.376042 3.781380 1.100005 2.201176 4.317090 8 H 2.171955 1.094344 3.777449 3.374799 2.465884 9 S 2.727078 2.115037 2.771718 3.036644 3.445603 10 O 2.864223 2.736610 1.595444 2.417738 3.796141 11 O 3.146785 2.852372 3.853696 3.669406 3.443913 12 C 2.871331 2.495079 1.510011 2.513846 3.942628 13 C 4.172512 3.764607 2.493659 3.669661 5.227337 14 H 4.811778 4.627918 2.768629 4.034374 5.858634 15 H 4.876759 4.236799 3.498352 4.580619 5.896945 16 C 2.508700 1.485308 2.496352 2.898787 3.443719 17 C 3.703033 2.476563 3.759062 4.224787 4.503333 18 H 4.610502 3.478731 4.227125 4.927282 5.472556 19 H 4.084797 2.754811 4.622630 4.873314 4.691069 6 7 8 9 10 6 H 0.000000 7 H 2.510270 0.000000 8 H 4.308581 4.874288 0.000000 9 S 3.897001 3.580873 2.680268 0.000000 10 O 3.153766 2.104651 3.681280 1.584137 0.000000 11 O 4.307891 4.612406 3.051817 1.441019 2.704952 12 C 3.440759 2.224945 3.474362 3.081049 2.360930 13 C 4.448453 2.710721 4.662062 4.205267 3.320845 14 H 4.613260 2.535613 5.598540 4.840900 3.670624 15 H 5.416946 3.790599 4.967256 4.817356 4.173509 16 C 3.965535 3.485185 2.190791 2.713319 2.832959 17 C 5.282604 4.662468 2.680395 3.610231 3.953218 18 H 5.953388 4.963856 3.759375 4.388750 4.499374 19 H 5.926682 5.597302 2.506130 3.979630 4.664773 11 12 13 14 15 11 O 0.000000 12 C 4.400708 0.000000 13 C 5.595903 1.335722 0.000000 14 H 6.203139 2.133989 1.080782 0.000000 15 H 6.227600 2.131180 1.082236 1.803965 0.000000 16 C 3.899105 1.487300 2.501651 3.498779 2.794762 17 C 4.750867 2.487965 2.983868 4.063144 2.762381 18 H 5.637731 2.774740 2.755779 3.783998 2.164104 19 H 4.889146 3.486924 4.062828 5.142364 3.788555 16 17 18 19 16 C 0.000000 17 C 1.339459 0.000000 18 H 2.136015 1.079487 0.000000 19 H 2.133627 1.079315 1.799053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921451 0.9660808 0.8688036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6288375745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150942286264E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794359 -0.003040003 0.001094770 2 6 -0.013843966 -0.001628873 -0.021392252 3 6 -0.020096748 0.010422638 -0.020571066 4 6 -0.002859658 0.001601724 0.001428682 5 1 0.001697657 0.000594934 0.001128452 6 1 0.002071108 -0.000074254 0.000629604 7 1 -0.000520739 0.000302234 -0.000400342 8 1 -0.000692006 -0.000264130 -0.000904586 9 16 0.013714721 0.015703835 0.020418534 10 8 0.019210345 -0.019879295 0.013617726 11 8 0.001246106 -0.004222175 0.002679817 12 6 0.000016590 0.001142238 -0.001071664 13 6 0.000519663 -0.001310663 0.001775578 14 1 -0.000229934 -0.000065827 -0.000157949 15 1 0.000403366 -0.000354230 0.000667024 16 6 -0.000216677 0.000638790 -0.001121817 17 6 0.000212603 0.000388533 0.001732957 18 1 0.000311684 -0.000048697 0.000601251 19 1 -0.000149758 0.000093220 -0.000154720 ------------------------------------------------------------------- Cartesian Forces: Max 0.021392252 RMS 0.007795915 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= -0.0014289266 Current lowest Hessian eigenvalue = 0.0001625820 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010720 at pt 19 Maximum DWI gradient std dev = 0.004575676 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 2.12199 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522726 -0.407695 1.750917 2 6 0 -0.238249 0.818722 1.010898 3 6 0 0.586597 -1.475412 -0.084438 4 6 0 -0.096617 -1.577740 1.221604 5 1 0 -1.148121 -0.350786 2.639840 6 1 0 -0.326821 -2.552460 1.630453 7 1 0 0.869405 -2.423925 -0.569132 8 1 0 -0.611326 1.744703 1.461854 9 16 0 -1.313811 0.404781 -0.723888 10 8 0 -0.488570 -0.927598 -1.060171 11 8 0 -2.702491 0.472370 -0.338076 12 6 0 1.612622 -0.364589 -0.170539 13 6 0 2.785548 -0.518678 -0.789629 14 1 0 3.125125 -1.456489 -1.205879 15 1 0 3.497990 0.285278 -0.921091 16 6 0 1.103082 0.921924 0.373758 17 6 0 1.731230 2.092126 0.202657 18 1 0 2.668621 2.196233 -0.323016 19 1 0 1.359464 3.029523 0.587457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460361 0.000000 3 C 2.395651 2.672674 0.000000 4 C 1.353050 2.409873 1.477497 0.000000 5 H 1.088367 2.202060 3.419900 2.149993 0.000000 6 H 2.157060 3.428785 2.221534 1.081772 2.557492 7 H 3.374291 3.773348 1.102083 2.203626 4.320396 8 H 2.173529 1.095440 3.767649 3.370649 2.463103 9 S 2.722241 2.082706 2.748740 3.032637 3.451522 10 O 2.858965 2.720592 1.551818 2.404747 3.802342 11 O 3.144803 2.830579 3.830964 3.664168 3.458560 12 C 2.872901 2.494342 1.514619 2.516207 3.939559 13 C 4.172693 3.764822 2.499605 3.670634 5.221417 14 H 4.811385 4.626334 2.775268 4.035716 5.854295 15 H 4.877089 4.239885 3.503745 4.580740 5.888222 16 C 2.511514 1.488545 2.494779 2.899386 3.438434 17 C 3.704933 2.480657 3.757651 4.224594 4.494256 18 H 4.611544 3.482349 4.227615 4.926994 5.461991 19 H 4.087878 2.760368 4.619871 4.873314 4.682600 6 7 8 9 10 6 H 0.000000 7 H 2.507120 0.000000 8 H 4.309871 4.867744 0.000000 9 S 3.906705 3.576585 2.658259 0.000000 10 O 3.147347 2.079473 3.676530 1.602917 0.000000 11 O 4.320707 4.604384 3.038346 1.442862 2.717127 12 C 3.433918 2.225334 3.472718 3.076058 2.350198 13 C 4.436204 2.711123 4.661633 4.202599 3.310628 14 H 4.600202 2.535675 5.596919 4.837436 3.655098 15 H 5.402991 3.791189 4.969389 4.817322 4.169301 16 C 3.961723 3.484014 2.190916 2.704373 2.830236 17 C 5.276965 4.661879 2.682135 3.602484 3.954868 18 H 5.944645 4.964233 3.761342 4.385175 4.502174 19 H 5.923676 5.596245 2.509850 3.969294 4.667839 11 12 13 14 15 11 O 0.000000 12 C 4.398723 0.000000 13 C 5.595055 1.335204 0.000000 14 H 6.199571 2.133504 1.080771 0.000000 15 H 6.230639 2.130790 1.082220 1.803853 0.000000 16 C 3.897588 1.486945 2.501898 3.498679 2.795986 17 C 4.751198 2.487729 2.985384 4.064430 2.765674 18 H 5.640991 2.774201 2.757198 3.785528 2.167324 19 H 4.888264 3.486925 4.064457 5.143726 3.792082 16 17 18 19 16 C 0.000000 17 C 1.339111 0.000000 18 H 2.135479 1.079756 0.000000 19 H 2.133864 1.079349 1.799229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5962853 0.9694675 0.8699273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8739835892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194983896243E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591692 -0.001924509 0.000755197 2 6 -0.013537366 -0.001961732 -0.020446687 3 6 -0.016267259 0.008188023 -0.016542369 4 6 -0.001896565 0.001348134 0.000861337 5 1 0.001725414 0.000628121 0.001034605 6 1 0.002032031 0.000004296 0.000580650 7 1 -0.000368623 0.000237450 -0.000288983 8 1 -0.000790557 -0.000238860 -0.001030287 9 16 0.013984183 0.016374425 0.020081461 10 8 0.014129669 -0.017851808 0.009659112 11 8 0.001715128 -0.004838027 0.002757863 12 6 -0.000306573 0.001027510 -0.001101664 13 6 0.000501531 -0.001459312 0.002037695 14 1 -0.000244483 -0.000082198 -0.000138623 15 1 0.000417315 -0.000388424 0.000708559 16 6 -0.000700089 0.000580342 -0.001576458 17 6 0.000039023 0.000332120 0.002087844 18 1 0.000342732 -0.000067463 0.000726779 19 1 -0.000183818 0.000091911 -0.000166031 ------------------------------------------------------------------- Cartesian Forces: Max 0.020446687 RMS 0.006962361 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 = 0.000009801 at pt 29 Maximum DWI gradient std dev = 0.005445021 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30291 NET REACTION COORDINATE UP TO THIS POINT = 2.42490 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523079 -0.409351 1.751347 2 6 0 -0.252286 0.816600 0.989823 3 6 0 0.571612 -1.468028 -0.099802 4 6 0 -0.098079 -1.576175 1.222394 5 1 0 -1.127320 -0.342779 2.653114 6 1 0 -0.302278 -2.553180 1.638255 7 1 0 0.865803 -2.421630 -0.572151 8 1 0 -0.621805 1.741950 1.448223 9 16 0 -1.308202 0.411426 -0.716058 10 8 0 -0.479580 -0.940833 -1.054139 11 8 0 -2.700929 0.468214 -0.335827 12 6 0 1.612114 -0.363594 -0.171732 13 6 0 2.786053 -0.520321 -0.787294 14 1 0 3.122044 -1.457737 -1.207380 15 1 0 3.503366 0.280323 -0.911999 16 6 0 1.102009 0.922515 0.371799 17 6 0 1.731146 2.092418 0.205111 18 1 0 2.673241 2.195285 -0.312980 19 1 0 1.356844 3.030677 0.585401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468401 0.000000 3 C 2.397059 2.661882 0.000000 4 C 1.349775 2.408991 1.486062 0.000000 5 H 1.087531 2.208253 3.425069 2.151177 0.000000 6 H 2.158134 3.431964 2.227572 1.081285 2.568366 7 H 3.372966 3.765106 1.104092 2.205506 4.323945 8 H 2.174794 1.096789 3.758268 3.366784 2.460366 9 S 2.716280 2.046743 2.728702 3.028621 3.457291 10 O 2.855716 2.705183 1.514496 2.394118 3.810638 11 O 3.141567 2.806167 3.809759 3.658197 3.473863 12 C 2.873912 2.493603 1.519077 2.517677 3.935059 13 C 4.172213 3.765236 2.504904 3.670407 5.213676 14 H 4.810416 4.624545 2.780565 4.035718 5.848388 15 H 4.876609 4.243754 3.508786 4.579588 5.877205 16 C 2.513549 1.492410 2.493678 2.899513 3.431512 17 C 3.705567 2.485455 3.756896 4.223683 4.482603 18 H 4.611078 3.486657 4.228730 4.925597 5.448280 19 H 4.089907 2.766766 4.617840 4.872951 4.671907 6 7 8 9 10 6 H 0.000000 7 H 2.503521 0.000000 8 H 4.311188 4.861099 0.000000 9 S 3.917085 3.573963 2.631643 0.000000 10 O 3.143260 2.057942 3.671425 1.621579 0.000000 11 O 4.333514 4.596589 3.021257 1.444815 2.726863 12 C 3.425673 2.225495 3.471017 3.070047 2.342441 13 C 4.421945 2.710834 4.661426 4.199541 3.303391 14 H 4.585152 2.534409 5.595233 4.833451 3.641753 15 H 5.386601 3.791146 4.972327 4.817340 4.168367 16 C 3.956816 3.482836 2.191276 2.693281 2.829627 17 C 5.269753 4.661500 2.684126 3.593317 3.958994 18 H 5.933714 4.964868 3.763599 4.381383 4.508308 19 H 5.919514 5.595418 2.514027 3.956860 4.672627 11 12 13 14 15 11 O 0.000000 12 C 4.395585 0.000000 13 C 5.593567 1.334771 0.000000 14 H 6.194830 2.132981 1.080792 0.000000 15 H 6.233823 2.130601 1.082183 1.803749 0.000000 16 C 3.894799 1.486509 2.502255 3.498565 2.797689 17 C 4.751204 2.487604 2.987323 4.066120 2.769907 18 H 5.644910 2.773771 2.759025 3.787605 2.171408 19 H 4.886758 3.487046 4.066511 5.145470 3.796605 16 17 18 19 16 C 0.000000 17 C 1.338757 0.000000 18 H 2.134862 1.080066 0.000000 19 H 2.134224 1.079376 1.799408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004172 0.9730653 0.8710453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1142074570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232339132925E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-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 -0.000240359 -0.000788705 0.000207673 2 6 -0.012229034 -0.002052354 -0.018134083 3 6 -0.011077230 0.005188011 -0.011410153 4 6 -0.000727831 0.001142336 0.000496649 5 1 0.001624740 0.000622322 0.000825837 6 1 0.001828250 0.000105746 0.000517501 7 1 -0.000194477 0.000140323 -0.000161916 8 1 -0.000826221 -0.000190069 -0.001065736 9 16 0.013369572 0.016260633 0.018212654 10 8 0.007657344 -0.014532260 0.004911559 11 8 0.002181461 -0.005391113 0.002746183 12 6 -0.000650712 0.000832191 -0.001103930 13 6 0.000457500 -0.001564560 0.002260639 14 1 -0.000234125 -0.000100266 -0.000088425 15 1 0.000397279 -0.000400626 0.000705666 16 6 -0.001294216 0.000506765 -0.002040333 17 6 -0.000179217 0.000224568 0.002434935 18 1 0.000351928 -0.000081669 0.000841505 19 1 -0.000214651 0.000078726 -0.000156224 ------------------------------------------------------------------- Cartesian Forces: Max 0.018212654 RMS 0.005786658 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 = 0.000007801 at pt 33 Maximum DWI gradient std dev = 0.006709696 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30253 NET REACTION COORDINATE UP TO THIS POINT = 2.72744 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522964 -0.409943 1.751063 2 6 0 -0.267536 0.814058 0.967268 3 6 0 0.559824 -1.462841 -0.112234 4 6 0 -0.098240 -1.574459 1.223034 5 1 0 -1.104095 -0.333158 2.666107 6 1 0 -0.275847 -2.552670 1.647172 7 1 0 0.863887 -2.420385 -0.574019 8 1 0 -0.634787 1.739339 1.431470 9 16 0 -1.301682 0.419532 -0.707563 10 8 0 -0.474844 -0.953825 -1.051180 11 8 0 -2.698541 0.462451 -0.333032 12 6 0 1.611007 -0.362665 -0.173240 13 6 0 2.786620 -0.522498 -0.784081 14 1 0 3.118596 -1.459629 -1.208154 15 1 0 3.509564 0.274167 -0.901016 16 6 0 1.099860 0.923148 0.368732 17 6 0 1.730725 2.092615 0.208660 18 1 0 2.679132 2.193965 -0.298809 19 1 0 1.353082 3.031857 0.583248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475722 0.000000 3 C 2.398520 2.652191 0.000000 4 C 1.347332 2.408130 1.492798 0.000000 5 H 1.086700 2.214045 3.429868 2.152913 0.000000 6 H 2.159430 3.434704 2.231946 1.080895 2.578848 7 H 3.372127 3.757300 1.105708 2.206961 4.327573 8 H 2.175789 1.098409 3.750210 3.363419 2.457605 9 S 2.709108 2.007527 2.713476 3.025140 3.462258 10 O 2.854941 2.691193 1.487029 2.387271 3.820917 11 O 3.136504 2.779243 3.791101 3.651289 3.488566 12 C 2.873849 2.492861 1.522857 2.517846 3.928682 13 C 4.170488 3.765829 2.508833 3.668453 5.203587 14 H 4.808302 4.622554 2.783589 4.033844 5.840374 15 H 4.874712 4.248347 3.512882 4.576599 5.863367 16 C 2.514265 1.496635 2.493173 2.898847 3.422522 17 C 3.704176 2.490631 3.757027 4.221552 4.467620 18 H 4.608224 3.491410 4.230662 4.922481 5.430459 19 H 4.090150 2.773537 4.616846 4.871736 4.658256 6 7 8 9 10 6 H 0.000000 7 H 2.500037 0.000000 8 H 4.312389 4.855030 0.000000 9 S 3.928243 3.573885 2.600404 0.000000 10 O 3.142770 2.042225 3.666370 1.639465 0.000000 11 O 4.345298 4.589086 3.000498 1.446834 2.732472 12 C 3.416173 2.225539 3.469453 3.062857 2.339022 13 C 4.405825 2.709798 4.661609 4.196128 3.300687 14 H 4.568355 2.531579 5.593649 4.829151 3.632258 15 H 5.367830 3.790401 4.976231 4.817328 4.172053 16 C 3.950732 3.481907 2.191935 2.679448 2.831761 17 C 5.260639 4.661670 2.686209 3.582480 3.966426 18 H 5.920243 4.966194 3.765981 4.377508 4.519094 19 H 5.913737 5.595134 2.518275 3.941853 4.679566 11 12 13 14 15 11 O 0.000000 12 C 4.390735 0.000000 13 C 5.591114 1.334444 0.000000 14 H 6.188644 2.132418 1.080862 0.000000 15 H 6.236876 2.130665 1.082126 1.803674 0.000000 16 C 3.890059 1.486041 2.502804 3.498499 2.800020 17 C 4.750711 2.487685 2.989860 4.068414 2.775321 18 H 5.649661 2.773628 2.761560 3.790619 2.176671 19 H 4.884369 3.487345 4.069160 5.147778 3.802409 16 17 18 19 16 C 0.000000 17 C 1.338383 0.000000 18 H 2.134171 1.080403 0.000000 19 H 2.134665 1.079401 1.799582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6043647 0.9768761 0.8721608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3371417853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.261965380691E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 0.000204466 0.000172106 -0.000403483 2 6 -0.009891877 -0.001745630 -0.014500318 3 6 -0.006265419 0.002382605 -0.006775975 4 6 0.000479219 0.001007695 0.000396437 5 1 0.001379902 0.000567839 0.000534424 6 1 0.001485404 0.000202667 0.000452286 7 1 -0.000059480 0.000045293 -0.000060425 8 1 -0.000757294 -0.000119303 -0.000956927 9 16 0.011719330 0.015215308 0.014629536 10 8 0.001736119 -0.010849704 0.000977143 11 8 0.002518708 -0.005814687 0.002652443 12 6 -0.000965247 0.000556121 -0.001113334 13 6 0.000395549 -0.001598006 0.002416795 14 1 -0.000190035 -0.000118636 -0.000002158 15 1 0.000337854 -0.000381604 0.000648847 16 6 -0.001816589 0.000422643 -0.002418478 17 6 -0.000401974 0.000087549 0.002721586 18 1 0.000324344 -0.000084592 0.000915922 19 1 -0.000232979 0.000052335 -0.000114320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215308 RMS 0.004572130 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 = 0.000005165 at pt 33 Maximum DWI gradient std dev = 0.007474582 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02951 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522013 -0.409230 1.749735 2 6 0 -0.282700 0.811674 0.944977 3 6 0 0.551485 -1.460225 -0.121634 4 6 0 -0.096429 -1.572417 1.223799 5 1 0 -1.080181 -0.322246 2.677161 6 1 0 -0.249024 -2.550381 1.657441 7 1 0 0.863294 -2.420453 -0.574996 8 1 0 -0.649005 1.737376 1.413353 9 16 0 -1.294533 0.429154 -0.699307 10 8 0 -0.475279 -0.966203 -1.051308 11 8 0 -2.695123 0.454424 -0.329546 12 6 0 1.609027 -0.361965 -0.175296 13 6 0 2.787246 -0.525360 -0.779655 14 1 0 3.115353 -1.462497 -1.207015 15 1 0 3.516194 0.266895 -0.888247 16 6 0 1.096369 0.923801 0.364223 17 6 0 1.729825 2.092661 0.213733 18 1 0 2.686190 2.192442 -0.279613 19 1 0 1.347951 3.032801 0.581809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481725 0.000000 3 C 2.399794 2.644816 0.000000 4 C 1.345635 2.407556 1.497522 0.000000 5 H 1.085927 2.218606 3.433743 2.154752 0.000000 6 H 2.160456 3.436881 2.234807 1.080622 2.587516 7 H 3.371716 3.751036 1.106707 2.208144 4.330831 8 H 2.176510 1.100217 3.744597 3.360951 2.454622 9 S 2.701384 1.968196 2.703931 3.023255 3.465701 10 O 2.856264 2.680128 1.470577 2.384771 3.831719 11 O 3.129172 2.751695 3.774861 3.643374 3.500221 12 C 2.872161 2.492203 1.525598 2.516195 3.920450 13 C 4.166833 3.766509 2.511094 3.664116 5.191130 14 H 4.804391 4.620572 2.784147 4.029452 5.830052 15 H 4.870647 4.253127 3.515698 4.571088 5.846870 16 C 2.513120 1.500560 2.493298 2.897023 3.411699 17 C 3.699936 2.495176 3.758185 4.217609 4.449313 18 H 4.602121 3.495776 4.233662 4.917050 5.408486 19 H 4.087590 2.779267 4.616976 4.868924 4.641409 6 7 8 9 10 6 H 0.000000 7 H 2.497580 0.000000 8 H 4.313284 4.850579 0.000000 9 S 3.940174 3.576581 2.567388 0.000000 10 O 3.146129 2.033100 3.662522 1.655930 0.000000 11 O 4.354351 4.581212 2.978299 1.448797 2.732550 12 C 3.405941 2.225590 3.468392 3.054688 2.340263 13 C 4.388517 2.708294 4.662304 4.192669 3.303363 14 H 4.550563 2.527627 5.592486 4.825267 3.628111 15 H 5.347376 3.789174 4.980818 4.817169 4.180786 16 C 3.943657 3.481450 2.192921 2.663115 2.836533 17 C 5.249568 4.662743 2.687777 3.570384 3.977368 18 H 5.904407 4.968803 3.767856 4.373955 4.535133 19 H 5.905864 5.595630 2.521394 3.924660 4.688632 11 12 13 14 15 11 O 0.000000 12 C 4.383605 0.000000 13 C 5.587392 1.334222 0.000000 14 H 6.181114 2.131814 1.080979 0.000000 15 H 6.239213 2.130974 1.082046 1.803630 0.000000 16 C 3.882917 1.485629 2.503516 3.498500 2.802813 17 C 4.749647 2.488197 2.993157 4.071530 2.781887 18 H 5.655239 2.774195 2.765267 3.795106 2.183363 19 H 4.881091 3.487951 4.072550 5.150854 3.809537 16 17 18 19 16 C 0.000000 17 C 1.337963 0.000000 18 H 2.133426 1.080731 0.000000 19 H 2.135068 1.079431 1.799759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078048 0.9808140 0.8732968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5334502456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284469201653E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-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 0.000639437 0.000789873 -0.000823796 2 6 -0.006848577 -0.001019841 -0.010025026 3 6 -0.003329756 0.000646279 -0.003893699 4 6 0.001445069 0.000955935 0.000428627 5 1 0.001026810 0.000462488 0.000253025 6 1 0.001097586 0.000257251 0.000378265 7 1 -0.000018109 -0.000012898 -0.000026256 8 1 -0.000571220 -0.000039973 -0.000700268 9 16 0.009142378 0.013159371 0.009690669 10 8 -0.001948465 -0.007679879 -0.000860640 11 8 0.002604323 -0.006022385 0.002444597 12 6 -0.001205726 0.000258286 -0.001189834 13 6 0.000317568 -0.001554384 0.002478810 14 1 -0.000116101 -0.000135177 0.000107271 15 1 0.000250449 -0.000331192 0.000553866 16 6 -0.001978195 0.000336545 -0.002549803 17 6 -0.000533910 -0.000020030 0.002859738 18 1 0.000250582 -0.000067246 0.000906610 19 1 -0.000224143 0.000016978 -0.000032156 ------------------------------------------------------------------- Cartesian Forces: Max 0.013159371 RMS 0.003450990 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 = 0.000003186 at pt 33 Maximum DWI gradient std dev = 0.007826089 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 3.33150 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519799 -0.407122 1.747416 2 6 0 -0.295809 0.810463 0.925544 3 6 0 0.545037 -1.459515 -0.129383 4 6 0 -0.092147 -1.569761 1.224831 5 1 0 -1.057825 -0.310996 2.685038 6 1 0 -0.222818 -2.546079 1.668777 7 1 0 0.862343 -2.421528 -0.576325 8 1 0 -0.661788 1.736738 1.397183 9 16 0 -1.287368 0.440027 -0.692782 10 8 0 -0.480584 -0.977919 -1.053127 11 8 0 -2.690608 0.443292 -0.325305 12 6 0 1.605825 -0.361635 -0.178400 13 6 0 2.787933 -0.529122 -0.773593 14 1 0 3.113245 -1.466787 -1.202282 15 1 0 3.522736 0.258712 -0.873653 16 6 0 1.091808 0.924456 0.358219 17 6 0 1.728508 2.092609 0.220764 18 1 0 2.693813 2.191376 -0.255637 19 1 0 1.341713 3.033104 0.582881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485987 0.000000 3 C 2.400788 2.640586 0.000000 4 C 1.344512 2.407596 1.500684 0.000000 5 H 1.085287 2.221297 3.436455 2.156207 0.000000 6 H 2.160907 3.438618 2.236873 1.080444 2.593379 7 H 3.371635 3.747358 1.107208 2.209235 4.333344 8 H 2.176915 1.101984 3.742039 3.359633 2.451251 9 S 2.694696 1.933750 2.698775 3.024077 3.467909 10 O 2.858389 2.673498 1.461895 2.385425 3.840817 11 O 3.119582 2.726628 3.758784 3.634186 3.506722 12 C 2.868643 2.491730 1.527421 2.512316 3.911121 13 C 4.160705 3.767098 2.512214 3.656705 5.176830 14 H 4.798189 4.619000 2.783317 4.021942 5.817640 15 H 4.863684 4.257091 3.517518 4.562272 5.828412 16 C 2.510029 1.503441 2.493999 2.893767 3.400199 17 C 3.692453 2.497694 3.760424 4.211400 4.428727 18 H 4.592572 3.498564 4.238182 4.909125 5.383700 19 H 4.081240 2.781911 4.617969 4.863581 4.621672 6 7 8 9 10 6 H 0.000000 7 H 2.496711 0.000000 8 H 4.313812 4.848596 0.000000 9 S 3.953107 3.580966 2.537865 0.000000 10 O 3.151877 2.028497 3.661450 1.670724 0.000000 11 O 4.359207 4.570959 2.959068 1.450563 2.726494 12 C 3.395260 2.225819 3.468097 3.045950 2.344793 13 C 4.370115 2.707030 4.663364 4.189733 3.311006 14 H 4.531794 2.523869 5.592017 4.822958 3.629992 15 H 5.325408 3.788110 4.985127 4.816916 4.193809 16 C 3.935787 3.481614 2.194162 2.645705 2.843123 17 C 5.236587 4.665086 2.687772 3.558244 3.991369 18 H 5.886729 4.973531 3.768098 4.371283 4.556009 19 H 5.895269 5.597014 2.521441 3.906844 4.699531 11 12 13 14 15 11 O 0.000000 12 C 4.373651 0.000000 13 C 5.582201 1.334049 0.000000 14 H 6.172698 2.131199 1.081118 0.000000 15 H 6.240224 2.131374 1.081956 1.803615 0.000000 16 C 3.873681 1.485330 2.504143 3.498487 2.805376 17 C 4.748371 2.489517 2.997433 4.075764 2.789297 18 H 5.661506 2.776247 2.770965 3.801870 2.191859 19 H 4.877658 3.489062 4.076890 5.155012 3.817801 16 17 18 19 16 C 0.000000 17 C 1.337483 0.000000 18 H 2.132680 1.080984 0.000000 19 H 2.135256 1.079476 1.799942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104120 0.9847409 0.8744954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7051615547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300890388244E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964611 0.001030058 -0.000853714 2 6 -0.003816028 -0.000144166 -0.005703418 3 6 -0.002104319 -0.000000383 -0.002521637 4 6 0.001910557 0.000950268 0.000392436 5 1 0.000664673 0.000323762 0.000072647 6 1 0.000761819 0.000259825 0.000278583 7 1 -0.000053971 -0.000028764 -0.000051026 8 1 -0.000325793 0.000023638 -0.000390458 9 16 0.006103330 0.010273892 0.004579430 10 8 -0.003456741 -0.005135140 -0.000944700 11 8 0.002394927 -0.005926056 0.002055502 12 6 -0.001312429 0.000050467 -0.001336491 13 6 0.000237400 -0.001458315 0.002419446 14 1 -0.000036107 -0.000145896 0.000205446 15 1 0.000162541 -0.000266504 0.000454874 16 6 -0.001609345 0.000280905 -0.002291558 17 6 -0.000454589 -0.000044003 0.002769485 18 1 0.000145237 -0.000026909 0.000780675 19 1 -0.000175773 -0.000016676 0.000084477 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273892 RMS 0.002454210 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 = 0.000002017 at pt 33 Maximum DWI gradient std dev = 0.009028709 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30171 NET REACTION COORDINATE UP TO THIS POINT = 3.63321 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515904 -0.403693 1.744791 2 6 0 -0.304958 0.811336 0.911240 3 6 0 0.538656 -1.459505 -0.136916 4 6 0 -0.085506 -1.566181 1.225915 5 1 0 -1.038449 -0.300778 2.689901 6 1 0 -0.197752 -2.540013 1.679933 7 1 0 0.858942 -2.422808 -0.579581 8 1 0 -0.670312 1.737951 1.385902 9 16 0 -1.281108 0.451354 -0.689467 10 8 0 -0.490144 -0.988475 -1.054948 11 8 0 -2.685259 0.428286 -0.320578 12 6 0 1.601193 -0.361582 -0.183201 13 6 0 2.788764 -0.534073 -0.765532 14 1 0 3.113120 -1.472991 -1.192508 15 1 0 3.528995 0.249643 -0.856790 16 6 0 1.087282 0.925204 0.351330 17 6 0 1.727414 2.092697 0.229962 18 1 0 2.700966 2.191935 -0.229438 19 1 0 1.335817 3.032342 0.589354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488490 0.000000 3 C 2.401595 2.639514 0.000000 4 C 1.343820 2.408271 1.502753 0.000000 5 H 1.084841 2.222261 3.438140 2.156989 0.000000 6 H 2.160854 3.440046 2.238467 1.080314 2.596340 7 H 3.371903 3.746585 1.107469 2.210341 4.335045 8 H 2.176989 1.103360 3.742233 3.359298 2.447929 9 S 2.691144 1.909115 2.695967 3.027970 3.470550 10 O 2.860274 2.671986 1.457080 2.387428 3.846747 11 O 3.108703 2.707385 3.740470 3.623293 3.508062 12 C 2.863743 2.491375 1.528581 2.506316 3.902066 13 C 4.152054 3.767334 2.512880 3.645894 5.161590 14 H 4.789670 4.618134 2.782503 4.011068 5.803681 15 H 4.853481 4.259181 3.518740 4.549670 5.808918 16 C 2.505575 1.504925 2.495238 2.889175 3.389791 17 C 3.682275 2.497311 3.763760 4.203093 4.407950 18 H 4.580734 3.498969 4.244663 4.899584 5.359048 19 H 4.070656 2.780039 4.619483 4.855078 4.599905 6 7 8 9 10 6 H 0.000000 7 H 2.497147 0.000000 8 H 4.314017 4.849088 0.000000 9 S 3.966862 3.585066 2.517055 0.000000 10 O 3.157900 2.025665 3.663825 1.682947 0.000000 11 O 4.358959 4.556005 2.947424 1.451981 2.713861 12 C 3.384233 2.226366 3.468408 3.037240 2.350878 13 C 4.350100 2.706679 4.664329 4.188163 3.322873 14 H 4.511244 2.521736 5.592201 4.823422 3.638295 15 H 5.301489 3.787878 4.987876 4.817237 4.210188 16 C 3.927369 3.482516 2.195458 2.630031 2.850975 17 C 5.222134 4.668982 2.685355 3.548319 4.007766 18 H 5.868526 4.981115 3.765759 4.370145 4.580357 19 H 5.881524 5.599328 2.516841 3.891681 4.712200 11 12 13 14 15 11 O 0.000000 12 C 4.360783 0.000000 13 C 5.575755 1.333862 0.000000 14 H 6.164115 2.130694 1.081242 0.000000 15 H 6.239902 2.131605 1.081887 1.803642 0.000000 16 C 3.863994 1.485141 2.504378 3.498399 2.806759 17 C 4.748162 2.492011 3.002897 4.081389 2.797065 18 H 5.668349 2.780664 2.779609 3.811701 2.202658 19 H 4.876282 3.490842 4.082411 5.160607 3.826849 16 17 18 19 16 C 0.000000 17 C 1.336989 0.000000 18 H 2.132106 1.081064 0.000000 19 H 2.135053 1.079557 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119785 0.9883025 0.8756875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8496613400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312512782493E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=1.63D-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 0.001127603 0.000996962 -0.000564184 2 6 -0.001606692 0.000449974 -0.002675311 3 6 -0.001620656 -0.000009066 -0.001823477 4 6 0.001811313 0.000918483 0.000233036 5 1 0.000398617 0.000197063 0.000013047 6 1 0.000504613 0.000222318 0.000165617 7 1 -0.000099912 -0.000015978 -0.000084196 8 1 -0.000126870 0.000052130 -0.000166731 9 16 0.003310878 0.007094677 0.000950725 10 8 -0.003668404 -0.003052281 -0.000451908 11 8 0.001921629 -0.005448381 0.001480892 12 6 -0.001192843 0.000005649 -0.001423848 13 6 0.000182197 -0.001328223 0.002214416 14 1 0.000014726 -0.000143451 0.000252953 15 1 0.000101108 -0.000213010 0.000372956 16 6 -0.000895564 0.000298421 -0.001699998 17 6 -0.000131382 -0.000006178 0.002448121 18 1 0.000061543 0.000017181 0.000559411 19 1 -0.000091904 -0.000036290 0.000198479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094677 RMS 0.001699256 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009979449 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30116 NET REACTION COORDINATE UP TO THIS POINT = 3.93436 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510227 -0.399214 1.742793 2 6 0 -0.309658 0.814184 0.902085 3 6 0 0.531682 -1.458916 -0.144668 4 6 0 -0.077759 -1.561658 1.226537 5 1 0 -1.021487 -0.292201 2.693315 6 1 0 -0.175274 -2.533006 1.688918 7 1 0 0.852458 -2.423207 -0.585290 8 1 0 -0.673966 1.740850 1.379281 9 16 0 -1.276788 0.461669 -0.689395 10 8 0 -0.502729 -0.996647 -1.055998 11 8 0 -2.680040 0.409790 -0.316173 12 6 0 1.595677 -0.361361 -0.189690 13 6 0 2.789930 -0.540272 -0.755722 14 1 0 3.114720 -1.481163 -1.178219 15 1 0 3.535453 0.239411 -0.837631 16 6 0 1.084260 0.926350 0.344780 17 6 0 1.727907 2.093120 0.240831 18 1 0 2.707193 2.194506 -0.205479 19 1 0 1.333131 3.030495 0.603066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489749 0.000000 3 C 2.402301 2.640176 0.000000 4 C 1.343437 2.409080 1.504053 0.000000 5 H 1.084587 2.222452 3.439143 2.157215 0.000000 6 H 2.160593 3.441053 2.239530 1.080196 2.597324 7 H 3.372452 3.747466 1.107656 2.211400 4.336139 8 H 2.176885 1.104150 3.743596 3.359368 2.445558 9 S 2.691519 1.895367 2.693685 3.033532 3.475087 10 O 2.861855 2.674037 1.454037 2.389520 3.850026 11 O 3.098696 2.695626 3.719763 3.610876 3.507222 12 C 2.858453 2.490819 1.529294 2.499360 3.894361 13 C 4.141679 3.767004 2.513360 3.632660 5.146289 14 H 4.779453 4.617646 2.782231 3.997656 5.788835 15 H 4.840863 4.259326 3.519539 4.534307 5.789291 16 C 2.500790 1.505383 2.496877 2.884088 3.381516 17 C 3.671085 2.494916 3.767828 4.193978 4.389032 18 H 4.568910 3.497625 4.252533 4.890337 5.337581 19 H 4.057074 2.774924 4.621282 4.844295 4.577519 6 7 8 9 10 6 H 0.000000 7 H 2.498062 0.000000 8 H 4.313979 4.850658 0.000000 9 S 3.979672 3.587065 2.505818 0.000000 10 O 3.162625 2.023160 3.667942 1.691227 0.000000 11 O 4.353653 4.536170 2.944592 1.452964 2.695568 12 C 3.373645 2.227124 3.468752 3.029544 2.357411 13 C 4.328936 2.707080 4.664797 4.188851 3.337671 14 H 4.488977 2.521277 5.592524 4.826892 3.651799 15 H 5.276291 3.788360 4.988810 4.819651 4.228764 16 C 3.919219 3.484005 2.196580 2.619159 2.859831 17 C 5.207696 4.673981 2.681260 3.543324 4.025440 18 H 5.852070 4.990748 3.761583 4.371384 4.605479 19 H 5.865740 5.602330 2.508811 3.883426 4.726600 11 12 13 14 15 11 O 0.000000 12 C 4.346542 0.000000 13 C 5.569236 1.333657 0.000000 14 H 6.156141 2.130409 1.081327 0.000000 15 H 6.239656 2.131546 1.081860 1.803716 0.000000 16 C 3.856637 1.485060 2.504274 3.498344 2.806836 17 C 4.751195 2.495458 3.009280 4.088087 2.804736 18 H 5.676244 2.787144 2.790810 3.823983 2.215406 19 H 4.880434 3.493147 4.088881 5.167408 3.836142 16 17 18 19 16 C 0.000000 17 C 1.336578 0.000000 18 H 2.131881 1.080959 0.000000 19 H 2.134497 1.079692 1.800187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6128905 0.9909319 0.8766026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9573891143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320839225005E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001122649 0.000872235 -0.000259065 2 6 -0.000500457 0.000615529 -0.001257839 3 6 -0.001280997 0.000187545 -0.001362746 4 6 0.001362665 0.000825666 0.000031432 5 1 0.000262606 0.000123522 0.000014131 6 1 0.000316366 0.000164359 0.000075867 7 1 -0.000110357 0.000006285 -0.000091284 8 1 -0.000029717 0.000054264 -0.000075180 9 16 0.001270493 0.004365094 -0.000448078 10 8 -0.003144480 -0.001544344 -0.000155223 11 8 0.001288159 -0.004636693 0.000885735 12 6 -0.000855883 0.000073865 -0.001301044 13 6 0.000151883 -0.001161951 0.001890882 14 1 0.000020923 -0.000125500 0.000239743 15 1 0.000070288 -0.000182138 0.000305423 16 6 -0.000275001 0.000363962 -0.001094981 17 6 0.000286677 0.000009700 0.002008776 18 1 0.000045730 0.000032359 0.000345968 19 1 -0.000001548 -0.000043758 0.000247484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636693 RMS 0.001192251 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010270992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30159 NET REACTION COORDINATE UP TO THIS POINT = 4.23595 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503036 -0.393797 1.741572 2 6 0 -0.311310 0.818271 0.895596 3 6 0 0.524438 -1.457010 -0.152617 4 6 0 -0.070424 -1.556341 1.226211 5 1 0 -1.004620 -0.284134 2.696769 6 1 0 -0.156574 -2.525710 1.694716 7 1 0 0.844195 -2.422098 -0.592661 8 1 0 -0.674575 1.744983 1.374342 9 16 0 -1.275020 0.469994 -0.690821 10 8 0 -0.516246 -1.001870 -1.056791 11 8 0 -2.676230 0.388931 -0.312678 12 6 0 1.590326 -0.360542 -0.196953 13 6 0 2.791617 -0.547564 -0.744727 14 1 0 3.116693 -1.490985 -1.161467 15 1 0 3.542998 0.227464 -0.816653 16 6 0 1.083234 0.928225 0.339103 17 6 0 1.731338 2.093638 0.252703 18 1 0 2.714119 2.197402 -0.184943 19 1 0 1.335951 3.028054 0.622322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490484 0.000000 3 C 2.402930 2.640857 0.000000 4 C 1.343227 2.409588 1.504956 0.000000 5 H 1.084442 2.222656 3.439862 2.157260 0.000000 6 H 2.160389 3.441619 2.240209 1.080090 2.597683 7 H 3.373082 3.748345 1.107827 2.212320 4.336976 8 H 2.176847 1.104516 3.744595 3.359417 2.444393 9 S 2.694184 1.888585 2.690921 3.038436 3.481033 10 O 2.863697 2.677073 1.451794 2.391295 3.852644 11 O 3.091177 2.690187 3.698295 3.597566 3.507715 12 C 2.853269 2.489875 1.529812 2.492674 3.887571 13 C 4.130383 3.766207 2.513521 3.618495 5.130760 14 H 4.768007 4.616857 2.781856 3.982838 5.773014 15 H 4.827098 4.258701 3.519958 4.517973 5.769463 16 C 2.496179 1.505498 2.498677 2.879402 3.374542 17 C 3.660122 2.492445 3.772001 4.185262 4.371810 18 H 4.558054 3.496110 4.260337 4.882174 5.318956 19 H 4.042729 2.769709 4.623298 4.833142 4.555457 6 7 8 9 10 6 H 0.000000 7 H 2.498874 0.000000 8 H 4.313905 4.851838 0.000000 9 S 3.989480 3.586768 2.500205 0.000000 10 O 3.165793 2.020709 3.671603 1.695894 0.000000 11 O 4.344356 4.513720 2.948140 1.453599 2.674614 12 C 3.364227 2.227849 3.468714 3.023889 2.363952 13 C 4.307641 2.707296 4.664838 4.192358 3.353465 14 H 4.465726 2.520865 5.592453 4.832607 3.667211 15 H 5.251074 3.788653 4.989113 4.825760 4.248104 16 C 3.912093 3.485683 2.197432 2.613825 2.869167 17 C 5.194419 4.679053 2.677322 3.544665 4.043337 18 H 5.837960 5.000263 3.757566 4.376423 4.629332 19 H 5.849953 5.605548 2.500805 3.883966 4.742398 11 12 13 14 15 11 O 0.000000 12 C 4.333428 0.000000 13 C 5.564264 1.333467 0.000000 14 H 6.149185 2.130255 1.081383 0.000000 15 H 6.241703 2.131363 1.081858 1.803802 0.000000 16 C 3.853469 1.485065 2.504239 3.498463 2.806649 17 C 4.759447 2.499015 3.015793 4.094949 2.812159 18 H 5.687068 2.793945 2.802535 3.836647 2.228621 19 H 4.892524 3.495498 4.095465 5.174424 3.845128 16 17 18 19 16 C 0.000000 17 C 1.336298 0.000000 18 H 2.131952 1.080814 0.000000 19 H 2.133861 1.079853 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141560 0.9922877 0.8769212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0271337276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326904651955E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980863 0.000758633 -0.000117564 2 6 -0.000088219 0.000578612 -0.000747033 3 6 -0.000926172 0.000317547 -0.001009134 4 6 0.000868370 0.000704227 -0.000129910 5 1 0.000199295 0.000091452 0.000013171 6 1 0.000185160 0.000113192 0.000022004 7 1 -0.000089630 0.000021111 -0.000076353 8 1 0.000002118 0.000051080 -0.000051867 9 16 -0.000078496 0.002417217 -0.000487629 10 8 -0.002238972 -0.000619277 -0.000147430 11 8 0.000656252 -0.003671989 0.000471959 12 6 -0.000460831 0.000133610 -0.001004097 13 6 0.000125867 -0.000956230 0.001520765 14 1 0.000007051 -0.000100770 0.000194687 15 1 0.000049285 -0.000161235 0.000240899 16 6 0.000064185 0.000405518 -0.000694173 17 6 0.000615425 -0.000046645 0.001565308 18 1 0.000063839 0.000012779 0.000219045 19 1 0.000064610 -0.000048831 0.000217350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671989 RMS 0.000834108 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012464076 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 4.53797 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494934 -0.387274 1.740490 2 6 0 -0.311374 0.823332 0.889597 3 6 0 0.517635 -1.453832 -0.160618 4 6 0 -0.064383 -1.550240 1.224669 5 1 0 -0.986881 -0.275273 2.700287 6 1 0 -0.142112 -2.518123 1.697505 7 1 0 0.835813 -2.419654 -0.600585 8 1 0 -0.673604 1.750377 1.368847 9 16 0 -1.276271 0.476048 -0.692144 10 8 0 -0.528380 -1.004125 -1.058342 11 8 0 -2.674848 0.366700 -0.309748 12 6 0 1.586017 -0.359157 -0.203899 13 6 0 2.793971 -0.555679 -0.732996 14 1 0 3.118293 -1.502043 -1.143727 15 1 0 3.551900 0.213811 -0.794813 16 6 0 1.083878 0.930837 0.334018 17 6 0 1.738476 2.093600 0.265176 18 1 0 2.724148 2.198065 -0.165512 19 1 0 1.344940 3.025431 0.643532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491067 0.000000 3 C 2.403550 2.641152 0.000000 4 C 1.343107 2.409798 1.505676 0.000000 5 H 1.084328 2.223025 3.440544 2.157311 0.000000 6 H 2.160288 3.441901 2.240670 1.080006 2.597995 7 H 3.373735 3.748818 1.107980 2.213094 4.337780 8 H 2.177062 1.104673 3.745032 3.359466 2.444205 9 S 2.696947 1.885084 2.687946 3.041166 3.486663 10 O 2.866196 2.679768 1.449928 2.392838 3.856000 11 O 3.086094 2.689414 3.678114 3.583800 3.510224 12 C 2.848122 2.488797 1.530237 2.486625 3.880868 13 C 4.118664 3.765322 2.513166 3.604413 5.114773 14 H 4.755715 4.615668 2.780692 3.967499 5.756202 15 H 4.813100 4.258361 3.519943 4.501964 5.749387 16 C 2.491632 1.505641 2.500388 2.875327 3.367785 17 C 3.649576 2.491057 3.775715 4.177139 4.355329 18 H 4.547452 3.495360 4.266741 4.874249 5.301127 19 H 4.029269 2.766435 4.625460 4.822932 4.534565 6 7 8 9 10 6 H 0.000000 7 H 2.499450 0.000000 8 H 4.314000 4.852439 0.000000 9 S 3.995222 3.585299 2.496960 0.000000 10 O 3.167978 2.018486 3.674182 1.698338 0.000000 11 O 4.331976 4.491447 2.955878 1.454029 2.654596 12 C 3.356025 2.228411 3.468365 3.021365 2.369965 13 C 4.287086 2.706717 4.664732 4.199167 3.368230 14 H 4.442438 2.519272 5.591936 4.840347 3.681499 15 H 5.226934 3.788138 4.989724 4.836377 4.266322 16 C 3.906081 3.487235 2.198013 2.613455 2.877867 17 C 5.182293 4.683353 2.674700 3.552694 4.060324 18 H 5.824836 5.007837 3.754917 4.387031 4.650818 19 H 5.835509 5.608564 2.495268 3.892831 4.758468 11 12 13 14 15 11 O 0.000000 12 C 4.323545 0.000000 13 C 5.562185 1.333311 0.000000 14 H 6.143956 2.130101 1.081429 0.000000 15 H 6.247484 2.131236 1.081847 1.803860 0.000000 16 C 3.854959 1.485120 2.504529 3.498782 2.807048 17 C 4.773902 2.501857 3.021440 4.100920 2.818810 18 H 5.702970 2.799322 2.812476 3.847474 2.240191 19 H 4.912869 3.497384 4.101082 5.180453 3.852884 16 17 18 19 16 C 0.000000 17 C 1.336134 0.000000 18 H 2.132108 1.080720 0.000000 19 H 2.133372 1.079969 1.800361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167175 0.9922304 0.8764007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0613976558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331284160123E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.71D-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 0.000739535 0.000653167 -0.000108065 2 6 0.000032645 0.000501182 -0.000557098 3 6 -0.000584259 0.000329338 -0.000709989 4 6 0.000477427 0.000586050 -0.000208134 5 1 0.000149561 0.000073625 -0.000000889 6 1 0.000098299 0.000077696 -0.000002863 7 1 -0.000060821 0.000023782 -0.000054678 8 1 0.000011110 0.000047266 -0.000047153 9 16 -0.000890270 0.001166719 -0.000196984 10 8 -0.001298678 -0.000078973 -0.000257109 11 8 0.000188580 -0.002733498 0.000322267 12 6 -0.000132443 0.000127462 -0.000674598 13 6 0.000106383 -0.000727566 0.001158865 14 1 -0.000002188 -0.000074263 0.000146594 15 1 0.000027812 -0.000135385 0.000177434 16 6 0.000208107 0.000388962 -0.000462309 17 6 0.000760871 -0.000157845 0.001163068 18 1 0.000075272 -0.000019363 0.000157214 19 1 0.000093059 -0.000048357 0.000154430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733498 RMS 0.000586625 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017163008 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30184 NET REACTION COORDINATE UP TO THIS POINT = 4.83981 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487191 -0.379598 1.738725 2 6 0 -0.310722 0.829289 0.882965 3 6 0 0.512002 -1.449843 -0.168213 4 6 0 -0.060168 -1.543388 1.221988 5 1 0 -0.970036 -0.265137 2.702717 6 1 0 -0.132223 -2.510077 1.698022 7 1 0 0.828301 -2.416487 -0.608027 8 1 0 -0.671635 1.757162 1.361744 9 16 0 -1.280737 0.479802 -0.692827 10 8 0 -0.537115 -1.003257 -1.061446 11 8 0 -2.676121 0.344155 -0.305969 12 6 0 1.583404 -0.357666 -0.209665 13 6 0 2.797167 -0.564083 -0.721096 14 1 0 3.119925 -1.513554 -1.125944 15 1 0 3.561645 0.199542 -0.773612 16 6 0 1.085788 0.933738 0.329268 17 6 0 1.749127 2.092334 0.277715 18 1 0 2.738213 2.194830 -0.145489 19 1 0 1.359238 3.022657 0.663600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491601 0.000000 3 C 2.404209 2.641267 0.000000 4 C 1.343046 2.409836 1.506249 0.000000 5 H 1.084215 2.223502 3.441250 2.157392 0.000000 6 H 2.160232 3.442027 2.240972 1.079949 2.598287 7 H 3.374416 3.749065 1.108098 2.213738 4.338588 8 H 2.177585 1.104734 3.745217 3.359621 2.444780 9 S 2.698282 1.883133 2.685640 3.041316 3.490156 10 O 2.869216 2.681457 1.448430 2.394429 3.860202 11 O 3.081559 2.691474 3.660811 3.569409 3.512001 12 C 2.843249 2.488054 1.530513 2.481309 3.874350 13 C 4.107525 3.764767 2.512416 3.591515 5.099381 14 H 4.743782 4.614539 2.778952 3.953058 5.739771 15 H 4.800033 4.258645 3.519560 4.487511 5.730352 16 C 2.487103 1.505898 2.501634 2.871640 3.361098 17 C 3.639521 2.490901 3.778406 4.169373 4.339603 18 H 4.536648 3.495486 4.270852 4.865717 5.283449 19 H 4.017528 2.765456 4.627416 4.814070 4.515873 6 7 8 9 10 6 H 0.000000 7 H 2.499846 0.000000 8 H 4.314323 4.852747 0.000000 9 S 3.996826 3.583814 2.494778 0.000000 10 O 3.170033 2.016722 3.675576 1.699505 0.000000 11 O 4.316716 4.471393 2.965774 1.454357 2.638487 12 C 3.348958 2.228815 3.468000 3.022929 2.374640 13 C 4.268531 2.705664 4.664654 4.209490 3.380259 14 H 4.420895 2.516956 5.591253 4.850453 3.693035 15 H 5.205351 3.787109 4.990651 4.851159 4.281286 16 C 3.900885 3.488384 2.198311 2.617475 2.884414 17 C 5.170971 4.686355 2.673490 3.566832 4.074670 18 H 5.811548 5.012579 3.753714 4.403733 4.668459 19 H 5.822855 5.610990 2.492655 3.908385 4.772831 11 12 13 14 15 11 O 0.000000 12 C 4.318029 0.000000 13 C 5.563642 1.333189 0.000000 14 H 6.141466 2.129916 1.081466 0.000000 15 H 6.256943 2.131187 1.081808 1.803871 0.000000 16 C 3.860452 1.485191 2.505105 3.499227 2.808070 17 C 4.793708 2.503499 3.025321 4.105092 2.823681 18 H 5.724139 2.802310 2.818936 3.854752 2.248056 19 H 4.939489 3.498489 4.104842 5.184563 3.858258 16 17 18 19 16 C 0.000000 17 C 1.336047 0.000000 18 H 2.132196 1.080694 0.000000 19 H 2.133105 1.080010 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211392 0.9907952 0.8750036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0675916539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334430078930E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 0.000456244 0.000540728 -0.000147420 2 6 0.000053423 0.000413176 -0.000464837 3 6 -0.000320439 0.000278096 -0.000464595 4 6 0.000205063 0.000473967 -0.000211584 5 1 0.000096833 0.000059121 -0.000015483 6 1 0.000043783 0.000053888 -0.000009722 7 1 -0.000038435 0.000019618 -0.000035205 8 1 0.000012970 0.000041183 -0.000045768 9 16 -0.001216427 0.000451793 -0.000024349 10 8 -0.000579767 0.000215829 -0.000349906 11 8 -0.000032078 -0.001949476 0.000383279 12 6 0.000073973 0.000077489 -0.000404102 13 6 0.000102068 -0.000513583 0.000839318 14 1 -0.000002762 -0.000049354 0.000105709 15 1 0.000012514 -0.000102486 0.000122175 16 6 0.000255212 0.000329018 -0.000316125 17 6 0.000722322 -0.000254762 0.000820263 18 1 0.000065238 -0.000042272 0.000120272 19 1 0.000090266 -0.000041972 0.000098079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949476 RMS 0.000430172 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022910717 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30165 NET REACTION COORDINATE UP TO THIS POINT = 5.14146 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481388 -0.371078 1.735706 2 6 0 -0.309805 0.835850 0.875332 3 6 0 0.507834 -1.445561 -0.174900 4 6 0 -0.058267 -1.536043 1.218458 5 1 0 -0.957058 -0.253961 2.702813 6 1 0 -0.127255 -2.501680 1.697010 7 1 0 0.821916 -2.413221 -0.614239 8 1 0 -0.669015 1.765109 1.352747 9 16 0 -1.287747 0.481556 -0.693141 10 8 0 -0.541570 -0.999430 -1.066378 11 8 0 -2.679040 0.322235 -0.299438 12 6 0 1.582699 -0.356578 -0.213792 13 6 0 2.801228 -0.572153 -0.709647 14 1 0 3.122241 -1.524558 -1.109006 15 1 0 3.571496 0.186058 -0.754296 16 6 0 1.088605 0.936358 0.324869 17 6 0 1.761931 2.089729 0.289536 18 1 0 2.755040 2.187990 -0.125218 19 1 0 1.376508 3.019677 0.680734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492099 0.000000 3 C 2.404889 2.641279 0.000000 4 C 1.343027 2.409748 1.506687 0.000000 5 H 1.084101 2.224031 3.441955 2.157514 0.000000 6 H 2.160178 3.442032 2.241154 1.079919 2.598548 7 H 3.375084 3.749143 1.108166 2.214259 4.339353 8 H 2.178338 1.104753 3.745274 3.359859 2.445872 9 S 2.697499 1.882021 2.684486 3.039168 3.490394 10 O 2.872302 2.681829 1.447416 2.396249 3.864603 11 O 3.074437 2.693912 3.646474 3.553260 3.508666 12 C 2.839227 2.487900 1.530599 2.476944 3.868783 13 C 4.098262 3.764725 2.511663 3.580976 5.086338 14 H 4.733820 4.613899 2.777395 3.941175 5.725824 15 H 4.789194 4.259391 3.519077 4.475776 5.714282 16 C 2.482887 1.506207 2.502120 2.868203 3.355028 17 C 3.630352 2.491477 3.779780 4.162000 4.325470 18 H 4.526183 3.496091 4.272599 4.856809 5.266930 19 H 4.007738 2.765975 4.628721 4.806487 4.500116 6 7 8 9 10 6 H 0.000000 7 H 2.500125 0.000000 8 H 4.314801 4.852870 0.000000 9 S 3.994905 3.582825 2.493190 0.000000 10 O 3.172495 2.015522 3.675742 1.699825 0.000000 11 O 4.297895 4.454044 2.975197 1.454676 2.627503 12 C 3.343138 2.229110 3.467825 3.028482 2.377537 13 C 4.253362 2.704868 4.664637 4.222592 3.388823 14 H 4.403149 2.515157 5.590685 4.862657 3.701499 15 H 5.187831 3.786298 4.991489 4.868603 4.291863 16 C 3.896305 3.488944 2.198315 2.624926 2.887961 17 C 5.160527 4.687963 2.673068 3.585025 4.085037 18 H 5.798374 5.014704 3.753313 4.424769 4.681140 19 H 5.812014 5.612567 2.491928 3.927830 4.783790 11 12 13 14 15 11 O 0.000000 12 C 4.316311 0.000000 13 C 5.567902 1.333101 0.000000 14 H 6.141735 2.129736 1.081487 0.000000 15 H 6.268543 2.131176 1.081753 1.803844 0.000000 16 C 3.868081 1.485250 2.505774 3.499683 2.809323 17 C 4.815926 2.503973 3.027229 4.107242 2.826318 18 H 5.748097 2.803044 2.821716 3.858198 2.251682 19 H 4.968339 3.498827 4.106608 5.186601 3.860918 16 17 18 19 16 C 0.000000 17 C 1.335994 0.000000 18 H 2.132174 1.080714 0.000000 19 H 2.133014 1.079996 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6273617 0.9884057 0.8730108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0626737699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000651 -0.000004 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336718920515E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212819 0.000423745 -0.000177246 2 6 0.000048448 0.000326121 -0.000390746 3 6 -0.000160407 0.000212654 -0.000292381 4 6 0.000026742 0.000365662 -0.000185499 5 1 0.000049397 0.000045857 -0.000020472 6 1 0.000010520 0.000037166 -0.000009946 7 1 -0.000024309 0.000014476 -0.000021013 8 1 0.000012261 0.000032803 -0.000042631 9 16 -0.001165101 0.000100999 0.000014144 10 8 -0.000160006 0.000330208 -0.000377622 11 8 -0.000044323 -0.001365945 0.000498266 12 6 0.000153960 0.000027659 -0.000216408 13 6 0.000099001 -0.000347630 0.000586781 14 1 -0.000000405 -0.000030837 0.000073695 15 1 0.000006114 -0.000070620 0.000080885 16 6 0.000248951 0.000256765 -0.000213272 17 6 0.000574256 -0.000278217 0.000544122 18 1 0.000040374 -0.000048201 0.000091298 19 1 0.000071708 -0.000032664 0.000058042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365945 RMS 0.000326534 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027776592 at pt 48 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 = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 5.44331 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478335 -0.362233 1.731380 2 6 0 -0.308762 0.842665 0.866975 3 6 0 0.504839 -1.441337 -0.180603 4 6 0 -0.058974 -1.528615 1.214244 5 1 0 -0.949489 -0.242383 2.700249 6 1 0 -0.127390 -2.493328 1.694719 7 1 0 0.816497 -2.410187 -0.619094 8 1 0 -0.666025 1.773727 1.342346 9 16 0 -1.295961 0.481913 -0.693446 10 8 0 -0.542296 -0.993388 -1.072960 11 8 0 -2.681993 0.301279 -0.289153 12 6 0 1.583495 -0.356075 -0.216289 13 6 0 2.805852 -0.579623 -0.698874 14 1 0 3.125268 -1.534615 -1.093313 15 1 0 3.580956 0.173929 -0.737042 16 6 0 1.091979 0.938488 0.320916 17 6 0 1.775128 2.086370 0.299871 18 1 0 2.772411 2.179283 -0.106079 19 1 0 1.394073 3.016736 0.694237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492558 0.000000 3 C 2.405572 2.641218 0.000000 4 C 1.343034 2.409556 1.507017 0.000000 5 H 1.084001 2.224580 3.442655 2.157689 0.000000 6 H 2.160110 3.441934 2.241256 1.079911 2.598787 7 H 3.375712 3.749087 1.108185 2.214666 4.340060 8 H 2.179197 1.104759 3.745255 3.360117 2.447234 9 S 2.694601 1.881387 2.684171 3.035068 3.487379 10 O 2.875199 2.681227 1.446876 2.398202 3.868711 11 O 3.062500 2.694802 3.633785 3.533970 3.497666 12 C 2.836300 2.488187 1.530545 2.473657 3.864599 13 C 4.091367 3.765051 2.511139 3.573211 5.076451 14 H 4.726450 4.613757 2.776399 3.932461 5.715297 15 H 4.781048 4.260280 3.518694 4.467131 5.702036 16 C 2.479348 1.506465 2.501964 2.865192 3.350115 17 C 3.622564 2.492189 3.780107 4.155493 4.313750 18 H 4.516958 3.496714 4.272743 4.848557 5.252855 19 H 3.999876 2.766960 4.629308 4.800205 4.487563 6 7 8 9 10 6 H 0.000000 7 H 2.500313 0.000000 8 H 4.315328 4.852861 0.000000 9 S 3.990106 3.582212 2.491998 0.000000 10 O 3.175219 2.014853 3.675043 1.699575 0.000000 11 O 4.274526 4.438507 2.982285 1.455049 2.620844 12 C 3.338701 2.229330 3.467815 3.036638 2.378874 13 C 4.242106 2.704601 4.664630 4.236952 3.394295 14 H 4.389992 2.514345 5.590301 4.875812 3.707339 15 H 5.174896 3.786001 4.991999 4.886826 4.298450 16 C 3.892500 3.489002 2.198072 2.634321 2.888925 17 C 5.151583 4.688549 2.672775 3.604518 4.091458 18 H 5.786623 5.015179 3.753032 4.447215 4.689135 19 H 5.803155 5.613370 2.491810 3.948072 4.790991 11 12 13 14 15 11 O 0.000000 12 C 4.316459 0.000000 13 C 5.573178 1.333049 0.000000 14 H 6.143408 2.129599 1.081490 0.000000 15 H 6.280235 2.131183 1.081704 1.803803 0.000000 16 C 3.875704 1.485285 2.506391 3.500079 2.810486 17 C 4.837296 2.503734 3.027771 4.107965 2.827301 18 H 5.771564 2.802447 2.822071 3.859039 2.252400 19 H 4.995505 3.498684 4.107027 5.187212 3.861679 16 17 18 19 16 C 0.000000 17 C 1.335952 0.000000 18 H 2.132077 1.080741 0.000000 19 H 2.133012 1.079957 1.800458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6347643 0.9857539 0.8708608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0655019445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000566 0.000010 0.000455 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338398727835E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060581 0.000308641 -0.000172545 2 6 0.000039919 0.000245083 -0.000305717 3 6 -0.000081858 0.000154303 -0.000187120 4 6 -0.000072490 0.000264788 -0.000156359 5 1 0.000017995 0.000033254 -0.000018168 6 1 -0.000007801 0.000024911 -0.000009600 7 1 -0.000015958 0.000010792 -0.000012328 8 1 0.000010713 0.000023492 -0.000035717 9 16 -0.000933947 -0.000039556 0.000020662 10 8 0.000026336 0.000330922 -0.000343411 11 8 0.000042311 -0.000945894 0.000525348 12 6 0.000153552 -0.000002412 -0.000102562 13 6 0.000081340 -0.000233123 0.000407268 14 1 0.000000618 -0.000019098 0.000050635 15 1 0.000003207 -0.000046928 0.000053449 16 6 0.000208076 0.000187342 -0.000138920 17 6 0.000400903 -0.000232769 0.000329016 18 1 0.000016430 -0.000041363 0.000064826 19 1 0.000050074 -0.000022384 0.000031244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945894 RMS 0.000245271 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.031981304 at pt 72 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 = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 5.74559 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477681 -0.353572 1.726134 2 6 0 -0.307564 0.849460 0.858513 3 6 0 0.502471 -1.437286 -0.185667 4 6 0 -0.062083 -1.521483 1.209347 5 1 0 -0.946587 -0.231128 2.695681 6 1 0 -0.132123 -2.485483 1.691038 7 1 0 0.811670 -2.407380 -0.623105 8 1 0 -0.662766 1.782500 1.331539 9 16 0 -1.304289 0.481567 -0.693739 10 8 0 -0.540483 -0.985850 -1.080825 11 8 0 -2.683924 0.281062 -0.275615 12 6 0 1.585151 -0.356081 -0.217433 13 6 0 2.810714 -0.586689 -0.688365 14 1 0 3.128687 -1.543980 -1.078357 15 1 0 3.589979 0.162772 -0.720905 16 6 0 1.095588 0.940234 0.317372 17 6 0 1.787490 2.082983 0.308066 18 1 0 2.788637 2.170363 -0.089557 19 1 0 1.410248 3.014244 0.703863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492981 0.000000 3 C 2.406267 2.641151 0.000000 4 C 1.343059 2.409299 1.507275 0.000000 5 H 1.083922 2.225131 3.443364 2.157905 0.000000 6 H 2.160020 3.441762 2.241306 1.079920 2.598996 7 H 3.376312 3.748985 1.108169 2.214981 4.340724 8 H 2.180084 1.104756 3.745225 3.360366 2.448701 9 S 2.690078 1.881034 2.684123 3.029360 3.481961 10 O 2.877975 2.680233 1.446670 2.400137 3.872535 11 O 3.045861 2.693773 3.621316 3.511173 3.479839 12 C 2.834208 2.488646 1.530427 2.471284 3.861547 13 C 4.086281 3.765503 2.510818 3.567649 5.069073 14 H 4.721031 4.613875 2.775840 3.926208 5.707434 15 H 4.774984 4.261096 3.518432 4.460958 5.692859 16 C 2.476635 1.506622 2.501487 2.862844 3.346479 17 C 3.616451 2.492753 3.779859 4.150350 4.304763 18 H 4.509525 3.497153 4.272110 4.841848 5.241813 19 H 3.993933 2.767866 4.629410 4.795424 4.478219 6 7 8 9 10 6 H 0.000000 7 H 2.500421 0.000000 8 H 4.315843 4.852802 0.000000 9 S 3.983029 3.581660 2.491129 0.000000 10 O 3.177874 2.014590 3.673992 1.698985 0.000000 11 O 4.246550 4.423534 2.987028 1.455481 2.616825 12 C 3.335513 2.229501 3.467848 3.045879 2.379154 13 C 4.234061 2.704691 4.664562 4.251405 3.397628 14 H 4.380509 2.514216 5.590007 4.888972 3.711377 15 H 5.165730 3.786060 4.992182 4.904714 4.302277 16 C 3.889701 3.488786 2.197671 2.644263 2.888163 17 C 5.144746 4.688568 2.672366 3.623153 4.094657 18 H 5.777392 5.014859 3.752618 4.468681 4.693329 19 H 5.796587 5.613657 2.491698 3.966919 4.794916 11 12 13 14 15 11 O 0.000000 12 C 4.316751 0.000000 13 C 5.578029 1.333028 0.000000 14 H 6.145049 2.129507 1.081483 0.000000 15 H 6.290798 2.131203 1.081667 1.803764 0.000000 16 C 3.882120 1.485301 2.506922 3.500410 2.811485 17 C 4.856042 2.503222 3.027707 4.108021 2.827536 18 H 5.792496 2.801366 2.821417 3.858718 2.251926 19 H 5.019154 3.498352 4.106863 5.187171 3.861616 16 17 18 19 16 C 0.000000 17 C 1.335923 0.000000 18 H 2.131953 1.080757 0.000000 19 H 2.133050 1.079914 1.800447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6426705 0.9833575 0.8688583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0859042688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339596987160E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.64D-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 -0.000003602 0.000198479 -0.000135707 2 6 0.000029778 0.000166471 -0.000209482 3 6 -0.000046335 0.000106970 -0.000123744 4 6 -0.000100680 0.000173323 -0.000124188 5 1 0.000003575 0.000021238 -0.000013588 6 1 -0.000013864 0.000016151 -0.000009523 7 1 -0.000011035 0.000008470 -0.000007923 8 1 0.000008712 0.000014379 -0.000025689 9 16 -0.000677269 -0.000069238 0.000043595 10 8 0.000076519 0.000276267 -0.000265135 11 8 0.000133107 -0.000621995 0.000426967 12 6 0.000126474 -0.000017191 -0.000043119 13 6 0.000049824 -0.000153088 0.000286978 14 1 -0.000000128 -0.000011168 0.000035064 15 1 -0.000000516 -0.000031731 0.000036293 16 6 0.000149815 0.000124088 -0.000087029 17 6 0.000244146 -0.000158922 0.000163088 18 1 0.000000466 -0.000029269 0.000040050 19 1 0.000031013 -0.000013234 0.000013091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677269 RMS 0.000173342 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 = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.038621217 at pt 96 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 = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 6.04825 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478414 -0.345661 1.720475 2 6 0 -0.306137 0.855932 0.850624 3 6 0 0.500279 -1.433370 -0.190685 4 6 0 -0.066907 -1.515041 1.203646 5 1 0 -0.946364 -0.221041 2.690136 6 1 0 -0.140161 -2.478647 1.685688 7 1 0 0.806950 -2.404589 -0.627310 8 1 0 -0.659112 1.790863 1.321538 9 16 0 -1.312290 0.481227 -0.693688 10 8 0 -0.537217 -0.977025 -1.089647 11 8 0 -2.684647 0.261266 -0.260101 12 6 0 1.587243 -0.356530 -0.217479 13 6 0 2.815882 -0.593866 -0.676910 14 1 0 3.132584 -1.553336 -1.062530 15 1 0 3.599056 0.151699 -0.703777 16 6 0 1.099139 0.941718 0.313984 17 6 0 1.798245 2.080090 0.313160 18 1 0 2.802597 2.162245 -0.077446 19 1 0 1.424154 3.012608 0.708873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493368 0.000000 3 C 2.406965 2.641124 0.000000 4 C 1.343093 2.409019 1.507491 0.000000 5 H 1.083859 2.225661 3.444074 2.158132 0.000000 6 H 2.159920 3.441555 2.241326 1.079938 2.599166 7 H 3.376897 3.748900 1.108131 2.215247 4.341364 8 H 2.180949 1.104739 3.745221 3.360596 2.450170 9 S 2.684637 1.880863 2.684045 3.022572 3.475248 10 O 2.880774 2.679138 1.446645 2.402050 3.876296 11 O 3.026303 2.691589 3.608373 3.485740 3.458056 12 C 2.832441 2.489136 1.530291 2.469404 3.858983 13 C 4.081844 3.765937 2.510618 3.563079 5.062657 14 H 4.716238 4.614059 2.775525 3.920939 5.700468 15 H 4.769709 4.261765 3.518256 4.455959 5.684930 16 C 2.474719 1.506699 2.500873 2.861264 3.343978 17 C 3.612199 2.493161 3.779282 4.146893 4.298616 18 H 4.504126 3.497427 4.271058 4.837115 5.233954 19 H 3.990122 2.768618 4.629197 4.792459 4.472275 6 7 8 9 10 6 H 0.000000 7 H 2.500493 0.000000 8 H 4.316322 4.852748 0.000000 9 S 3.974440 3.580994 2.490567 0.000000 10 O 3.180410 2.014567 3.672857 1.698240 0.000000 11 O 4.215167 4.408273 2.990659 1.455934 2.613994 12 C 3.333069 2.229654 3.467850 3.055470 2.378870 13 C 4.227583 2.704993 4.664367 4.265901 3.400065 14 H 4.372615 2.514482 5.589670 4.902285 3.714877 15 H 5.158488 3.786331 4.992070 4.922399 4.304843 16 C 3.887973 3.488435 2.197194 2.653760 2.886073 17 C 5.140363 4.688229 2.671906 3.639441 4.094900 18 H 5.771165 5.014073 3.752135 4.487524 4.694031 19 H 5.792679 5.613585 2.491589 3.982862 4.795708 11 12 13 14 15 11 O 0.000000 12 C 4.316541 0.000000 13 C 5.582186 1.333027 0.000000 14 H 6.146288 2.129445 1.081474 0.000000 15 H 6.300300 2.131238 1.081642 1.803730 0.000000 16 C 3.887110 1.485311 2.507409 3.500713 2.812393 17 C 4.871660 2.502643 3.027518 4.107891 2.827681 18 H 5.810072 2.800165 2.820581 3.858086 2.251429 19 H 5.038952 3.497973 4.106574 5.186949 3.861422 16 17 18 19 16 C 0.000000 17 C 1.335904 0.000000 18 H 2.131824 1.080762 0.000000 19 H 2.133109 1.079871 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6506959 0.9814056 0.8670761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1237557154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000349 0.000007 0.000235 Rot= 1.000000 0.000057 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340367929832E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010773 0.000094621 -0.000081981 2 6 0.000016404 0.000088736 -0.000112947 3 6 -0.000025068 0.000067809 -0.000082276 4 6 -0.000075719 0.000090880 -0.000085584 5 1 0.000000002 0.000010034 -0.000008169 6 1 -0.000011035 0.000009735 -0.000008759 7 1 -0.000007465 0.000006898 -0.000006051 8 1 0.000006080 0.000006109 -0.000014346 9 16 -0.000447896 -0.000051209 0.000076272 10 8 0.000058536 0.000195508 -0.000160518 11 8 0.000185856 -0.000339733 0.000245437 12 6 0.000105109 -0.000025491 -0.000020611 13 6 0.000007483 -0.000088381 0.000205425 14 1 -0.000002148 -0.000004251 0.000024661 15 1 -0.000006995 -0.000022350 0.000025470 16 6 0.000087185 0.000065967 -0.000052305 17 6 0.000112976 -0.000082493 0.000037624 18 1 -0.000007960 -0.000016214 0.000018001 19 1 0.000015428 -0.000006174 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447896 RMS 0.000107456 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.055849681 at pt 145 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 = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 6.35084 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479152 -0.340079 1.714961 2 6 0 -0.304340 0.861147 0.844542 3 6 0 0.498060 -1.429646 -0.196659 4 6 0 -0.072317 -1.510473 1.196624 5 1 0 -0.946342 -0.214414 2.684801 6 1 0 -0.149540 -2.474296 1.677647 7 1 0 0.801966 -2.401441 -0.633809 8 1 0 -0.654712 1.797389 1.314710 9 16 0 -1.319712 0.481830 -0.692544 10 8 0 -0.533433 -0.966597 -1.099148 11 8 0 -2.684520 0.242890 -0.244118 12 6 0 1.589694 -0.357574 -0.216334 13 6 0 2.822235 -0.601940 -0.661470 14 1 0 3.138294 -1.563674 -1.041917 15 1 0 3.609478 0.139546 -0.680851 16 6 0 1.102081 0.942896 0.310177 17 6 0 1.805556 2.078551 0.311933 18 1 0 2.811728 2.156537 -0.074809 19 1 0 1.433542 3.012756 0.705510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493698 0.000000 3 C 2.407570 2.641151 0.000000 4 C 1.343134 2.408813 1.507681 0.000000 5 H 1.083812 2.226107 3.444692 2.158324 0.000000 6 H 2.159842 3.441396 2.241362 1.079954 2.599292 7 H 3.377454 3.748855 1.108081 2.215554 4.341986 8 H 2.181695 1.104702 3.745247 3.360815 2.451437 9 S 2.679208 1.880823 2.684016 3.015663 3.468518 10 O 2.883519 2.677884 1.446679 2.403955 3.880018 11 O 3.006907 2.689364 3.595615 3.460292 3.436416 12 C 2.830252 2.489599 1.530160 2.467368 3.855977 13 C 4.076168 3.766187 2.510565 3.557581 5.054689 14 H 4.709933 4.614132 2.775475 3.914323 5.691501 15 H 4.763071 4.262101 3.518199 4.450066 5.675244 16 C 2.473811 1.506735 2.500136 2.860773 3.342790 17 C 3.610838 2.493472 3.778314 4.146105 4.296642 18 H 4.501806 3.497587 4.269498 4.835413 5.230673 19 H 3.989848 2.769293 4.628604 4.792537 4.471696 6 7 8 9 10 6 H 0.000000 7 H 2.500701 0.000000 8 H 4.316736 4.852711 0.000000 9 S 3.965576 3.580254 2.490379 0.000000 10 O 3.182942 2.014599 3.671653 1.697499 0.000000 11 O 4.183588 4.393168 2.994416 1.456323 2.611725 12 C 3.330557 2.229841 3.467754 3.065293 2.378642 13 C 4.220028 2.705634 4.663821 4.281501 3.403682 14 H 4.362925 2.515320 5.589036 4.917313 3.720398 15 H 5.150233 3.786944 4.991395 4.941074 4.308392 16 C 3.887638 3.487946 2.196717 2.661412 2.882234 17 C 5.139649 4.687424 2.671616 3.650451 4.090837 18 H 5.769300 5.012662 3.751794 4.500560 4.689706 19 H 5.793007 5.613037 2.491796 3.992562 4.791768 11 12 13 14 15 11 O 0.000000 12 C 4.316275 0.000000 13 C 5.586794 1.333048 0.000000 14 H 6.148603 2.129419 1.081465 0.000000 15 H 6.309978 2.131298 1.081632 1.803701 0.000000 16 C 3.890449 1.485329 2.507896 3.501030 2.813280 17 C 4.882583 2.502073 3.027570 4.107907 2.828338 18 H 5.822323 2.798956 2.820191 3.857708 2.252098 19 H 5.052958 3.497614 4.106474 5.186848 3.861610 16 17 18 19 16 C 0.000000 17 C 1.335886 0.000000 18 H 2.131673 1.080756 0.000000 19 H 2.133184 1.079832 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585125 0.9800271 0.8654469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1727469048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000272 -0.000056 0.000141 Rot= 1.000000 0.000088 0.000152 0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340752414768E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004095 0.000005365 -0.000029396 2 6 0.000000078 0.000018908 -0.000031466 3 6 -0.000001757 0.000035943 -0.000051282 4 6 -0.000027667 0.000024612 -0.000041639 5 1 0.000000568 0.000000715 -0.000002654 6 1 -0.000004157 0.000005088 -0.000006527 7 1 -0.000003415 0.000006102 -0.000004564 8 1 0.000002608 -0.000000161 -0.000003794 9 16 -0.000241912 -0.000029334 0.000089566 10 8 0.000016596 0.000101620 -0.000049233 11 8 0.000184632 -0.000089078 0.000054903 12 6 0.000119837 -0.000035198 -0.000029291 13 6 -0.000063956 -0.000021777 0.000145470 14 1 -0.000007259 0.000004278 0.000017538 15 1 -0.000021280 -0.000018208 0.000017903 16 6 0.000028975 0.000006664 -0.000029193 17 6 0.000017061 -0.000010429 -0.000040111 18 1 -0.000006745 -0.000003477 0.000000221 19 1 0.000003696 -0.000001632 -0.000006451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241912 RMS 0.000056579 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 = 0.000000048 at pt 37 Maximum DWI gradient std dev = 0.121807303 at pt 295 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 = 0.29904 NET REACTION COORDINATE UP TO THIS POINT = 6.64988 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000733 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519963 -0.369041 1.748291 2 6 0 -0.142966 0.824868 1.166472 3 6 0 0.750531 -1.560541 0.090294 4 6 0 -0.065756 -1.599187 1.201955 5 1 0 -1.263774 -0.388503 2.547719 6 1 0 -0.475769 -2.534995 1.570116 7 1 0 0.951863 -2.455682 -0.500241 8 1 0 -0.565217 1.767061 1.521391 9 16 0 -1.350516 0.372668 -0.776819 10 8 0 -0.614526 -0.827188 -1.164665 11 8 0 -2.708159 0.491201 -0.349862 12 6 0 1.612692 -0.375134 -0.159811 13 6 0 2.782485 -0.509681 -0.800069 14 1 0 3.141227 -1.450845 -1.192118 15 1 0 3.465385 0.309558 -0.975964 16 6 0 1.104215 0.915469 0.378738 17 6 0 1.727504 2.088940 0.193470 18 1 0 2.646659 2.196955 -0.362119 19 1 0 1.367070 3.023593 0.595311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380601 0.000000 3 C 2.404742 2.765262 0.000000 4 C 1.420579 2.425544 1.379713 0.000000 5 H 1.092116 2.153212 3.386744 2.170733 0.000000 6 H 2.173720 3.400348 2.154819 1.085997 2.486782 7 H 3.402387 3.839087 1.091120 2.160232 4.297945 8 H 2.148596 1.091783 3.853851 3.418059 2.487527 9 S 2.759734 2.332175 2.983887 3.074796 3.411665 10 O 2.950280 2.895834 1.994019 2.549122 3.794174 11 O 3.151264 2.998469 4.045481 3.709468 3.355011 12 C 2.861661 2.506265 1.486965 2.483928 3.950310 13 C 4.173738 3.769161 2.454770 3.647959 5.253055 14 H 4.818778 4.639800 2.715151 4.004789 5.875286 15 H 4.874942 4.227976 3.464767 4.566793 5.938735 16 C 2.482659 1.477902 2.517721 2.893098 3.465861 17 C 3.675629 2.458306 3.779397 4.223163 4.541801 18 H 4.589734 3.464278 4.233055 4.920794 5.517539 19 H 4.049719 2.727788 4.652897 4.877612 4.730289 6 7 8 9 10 6 H 0.000000 7 H 2.516108 0.000000 8 H 4.303262 4.921390 0.000000 9 S 3.837680 3.657459 2.800499 0.000000 10 O 3.227210 2.355213 3.734629 1.460055 0.000000 11 O 4.222291 4.701329 3.117949 1.428124 2.604871 12 C 3.466889 2.209359 3.486936 3.117773 2.484871 13 C 4.509534 2.688493 4.666888 4.226202 3.431243 14 H 4.678459 2.506333 5.608545 4.865535 3.807281 15 H 5.486958 3.767049 4.960529 4.820430 4.239514 16 C 3.977617 3.487187 2.194964 2.766885 2.893617 17 C 5.303805 4.662236 2.668997 3.655305 3.979125 18 H 5.989527 4.953629 3.748141 4.413322 4.519386 19 H 5.936683 5.603131 2.483994 4.036758 4.674693 11 12 13 14 15 11 O 0.000000 12 C 4.410942 0.000000 13 C 5.599253 1.340318 0.000000 14 H 6.220632 2.135236 1.080828 0.000000 15 H 6.207870 2.137144 1.080945 1.803003 0.000000 16 C 3.904492 1.488032 2.497444 3.495204 2.788811 17 C 4.745849 2.491917 2.975389 4.055681 2.748456 18 H 5.619949 2.779507 2.745200 3.773585 2.146948 19 H 4.890179 3.490255 4.053950 5.134504 3.773303 16 17 18 19 16 C 0.000000 17 C 1.341584 0.000000 18 H 2.137804 1.079441 0.000000 19 H 2.135458 1.079335 1.799264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524525 0.9381109 0.8570733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4255757013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= -0.008348 0.000047 -0.007841 Rot= 0.999999 -0.000732 -0.000755 -0.000750 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612734924857E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-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 -0.000098143 0.000098754 0.000276302 2 6 0.001679225 0.000435321 0.002342059 3 6 0.002891185 -0.001175305 0.002467626 4 6 0.000166202 -0.000298447 0.000243853 5 1 -0.000063697 -0.000024644 -0.000135052 6 1 -0.000106028 0.000077327 -0.000093682 7 1 0.000294032 -0.000124080 0.000241302 8 1 0.000124091 0.000025367 0.000148832 9 16 -0.002362383 -0.000246105 -0.002279794 10 8 -0.002427047 0.001054774 -0.003246730 11 8 -0.000281422 0.000501794 -0.000138496 12 6 0.000306342 -0.000329331 0.000438001 13 6 -0.000075131 0.000220714 -0.000194063 14 1 0.000030001 0.000016703 0.000031583 15 1 -0.000074472 0.000031555 -0.000117189 16 6 0.000149984 -0.000159430 0.000254727 17 6 -0.000116820 -0.000096402 -0.000174406 18 1 -0.000044479 0.000000080 -0.000073082 19 1 0.000008562 -0.000008644 0.000008211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246730 RMS 0.000975658 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 = 0.000005206 at pt 20 Maximum DWI gradient std dev = 0.039552235 at pt 22 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.30309 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520251 -0.365696 1.749560 2 6 0 -0.132162 0.825650 1.183238 3 6 0 0.768840 -1.568833 0.109124 4 6 0 -0.062960 -1.601698 1.201225 5 1 0 -1.272498 -0.390822 2.540799 6 1 0 -0.486728 -2.533524 1.564843 7 1 0 0.971052 -2.462304 -0.483143 8 1 0 -0.556594 1.769150 1.531993 9 16 0 -1.355889 0.371192 -0.783019 10 8 0 -0.627690 -0.820265 -1.180413 11 8 0 -2.709854 0.493821 -0.350450 12 6 0 1.614435 -0.376870 -0.156689 13 6 0 2.782394 -0.508158 -0.801672 14 1 0 3.143720 -1.449620 -1.190616 15 1 0 3.460389 0.313185 -0.985284 16 6 0 1.105494 0.914207 0.380608 17 6 0 1.726846 2.088398 0.192100 18 1 0 2.643246 2.196984 -0.368157 19 1 0 1.367562 3.022961 0.595314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375005 0.000000 3 C 2.408387 2.774720 0.000000 4 C 1.427406 2.428400 1.373192 0.000000 5 H 1.092046 2.150149 3.386416 2.173398 0.000000 6 H 2.175942 3.399322 2.150860 1.086323 2.482156 7 H 3.406570 3.847668 1.090853 2.155672 4.297533 8 H 2.146212 1.091772 3.863090 3.422820 2.489114 9 S 2.766813 2.360129 3.012323 3.082400 3.411068 10 O 2.966972 2.922572 2.042929 2.569389 3.801002 11 O 3.153280 3.017748 4.070266 3.715501 3.347821 12 C 2.861956 2.508397 1.485417 2.481488 3.951077 13 C 4.175709 3.770086 2.451322 3.647391 5.256237 14 H 4.821225 4.641490 2.709906 4.003352 5.877711 15 H 4.877063 4.227473 3.461813 4.567448 5.943828 16 C 2.480974 1.477785 2.520422 2.892831 3.467617 17 C 3.673922 2.456176 3.781535 4.223570 4.545215 18 H 4.589092 3.462697 4.233506 4.921025 5.521939 19 H 4.047112 2.724518 4.656116 4.878625 4.733787 6 7 8 9 10 6 H 0.000000 7 H 2.514845 0.000000 8 H 4.303367 4.929471 0.000000 9 S 3.834745 3.678761 2.820007 0.000000 10 O 3.239068 2.395508 3.750636 1.451815 0.000000 11 O 4.216095 4.722855 3.131547 1.426665 2.598282 12 C 3.468388 2.206706 3.488612 3.126453 2.504343 13 C 4.515491 2.683487 4.667008 4.230720 3.445218 14 H 4.684821 2.499306 5.609403 4.871137 3.823575 15 H 5.494236 3.761951 4.959099 4.820872 4.246783 16 C 3.977994 3.487831 2.195257 2.776203 2.906735 17 C 5.305328 4.662196 2.666707 3.660999 3.985970 18 H 5.992573 4.951608 3.746009 4.415734 4.523558 19 H 5.937415 5.604322 2.480279 4.043373 4.680237 11 12 13 14 15 11 O 0.000000 12 C 4.415328 0.000000 13 C 5.601103 1.340660 0.000000 14 H 6.224722 2.135067 1.080825 0.000000 15 H 6.205444 2.137824 1.080738 1.802753 0.000000 16 C 3.907435 1.488149 2.496578 3.494393 2.787905 17 C 4.745666 2.492356 2.973865 4.054258 2.746413 18 H 5.617540 2.779909 2.743191 3.771556 2.144124 19 H 4.890433 3.490745 4.052422 5.133056 3.771087 16 17 18 19 16 C 0.000000 17 C 1.341767 0.000000 18 H 2.137954 1.079568 0.000000 19 H 2.135795 1.079386 1.799412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452683 0.9333537 0.8547773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0316201349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000027 -0.000017 0.000013 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534684995000E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087646 0.000312965 0.000363832 2 6 0.002619027 0.000400213 0.003768174 3 6 0.004343109 -0.001796833 0.004087894 4 6 0.000382375 -0.000431670 0.000223547 5 1 -0.000130656 -0.000039454 -0.000163206 6 1 -0.000176784 0.000073214 -0.000118494 7 1 0.000453285 -0.000182912 0.000384853 8 1 0.000203292 0.000041282 0.000249332 9 16 -0.003687577 -0.000594423 -0.003849256 10 8 -0.003885167 0.001795468 -0.005117845 11 8 -0.000550124 0.000876054 -0.000169756 12 6 0.000555012 -0.000472569 0.000814798 13 6 -0.000062793 0.000390857 -0.000384474 14 1 0.000052751 0.000031187 0.000034931 15 1 -0.000121841 0.000061381 -0.000195492 16 6 0.000333905 -0.000295780 0.000544081 17 6 -0.000170573 -0.000154308 -0.000347273 18 1 -0.000080990 0.000000358 -0.000126888 19 1 0.000011394 -0.000015030 0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005117845 RMS 0.001555186 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 = 0.000004736 at pt 14 Maximum DWI gradient std dev = 0.026010985 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.60617 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520577 -0.363081 1.751016 2 6 0 -0.121198 0.826336 1.199755 3 6 0 0.786742 -1.576530 0.127465 4 6 0 -0.060553 -1.603924 1.201138 5 1 0 -1.280556 -0.392899 2.534578 6 1 0 -0.496468 -2.532269 1.560194 7 1 0 0.992544 -2.469781 -0.463635 8 1 0 -0.546371 1.770956 1.544502 9 16 0 -1.361675 0.369974 -0.789451 10 8 0 -0.640323 -0.814124 -1.196723 11 8 0 -2.711883 0.496782 -0.350887 12 6 0 1.616805 -0.378703 -0.152897 13 6 0 2.782355 -0.506430 -0.803548 14 1 0 3.146497 -1.448067 -1.189427 15 1 0 3.454796 0.317299 -0.995651 16 6 0 1.107225 0.912785 0.383171 17 6 0 1.726155 2.087783 0.190464 18 1 0 2.639303 2.197042 -0.375143 19 1 0 1.368016 3.022282 0.594967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370440 0.000000 3 C 2.411941 2.783509 0.000000 4 C 1.433066 2.431016 1.368003 0.000000 5 H 1.091983 2.147649 3.386575 2.175557 0.000000 6 H 2.177698 3.398672 2.147737 1.086631 2.478128 7 H 3.410630 3.856381 1.090711 2.151788 4.297639 8 H 2.144161 1.091755 3.871801 3.426912 2.490290 9 S 2.774668 2.388302 3.040609 3.090572 3.411410 10 O 2.984450 2.950204 2.090753 2.590300 3.809190 11 O 3.155817 3.037227 4.094853 3.721733 3.341577 12 C 2.862434 2.510466 1.484048 2.479537 3.951888 13 C 4.178003 3.770956 2.448341 3.647655 5.259584 14 H 4.823985 4.643159 2.705393 4.003032 5.880509 15 H 4.879620 4.226897 3.459262 4.568879 5.948988 16 C 2.479632 1.477602 2.522852 2.892508 3.469130 17 C 3.672855 2.454105 3.783339 4.224036 4.548512 18 H 4.589076 3.461142 4.233726 4.921506 5.526261 19 H 4.045233 2.721342 4.658917 4.879552 4.737138 6 7 8 9 10 6 H 0.000000 7 H 2.513353 0.000000 8 H 4.303542 4.938088 0.000000 9 S 3.833070 3.703068 2.841620 0.000000 10 O 3.251662 2.438211 3.769055 1.445098 0.000000 11 O 4.211347 4.747209 3.147294 1.425301 2.593314 12 C 3.469647 2.204284 3.490204 3.136409 2.524637 13 C 4.521281 2.678378 4.666931 4.235713 3.458899 14 H 4.691173 2.492024 5.610147 4.877383 3.839524 15 H 5.501352 3.756799 4.957301 4.821170 4.253298 16 C 3.978142 3.488837 2.195342 2.786602 2.920993 17 C 5.306702 4.662340 2.664239 3.666851 3.993190 18 H 5.995412 4.949634 3.743675 4.417878 4.527478 19 H 5.938097 5.605744 2.476350 4.050007 4.686319 11 12 13 14 15 11 O 0.000000 12 C 4.420771 0.000000 13 C 5.603391 1.340958 0.000000 14 H 6.229463 2.134922 1.080825 0.000000 15 H 6.202892 2.138426 1.080560 1.802530 0.000000 16 C 3.911200 1.488281 2.495703 3.493611 2.786906 17 C 4.745580 2.492670 2.972131 4.052617 2.744027 18 H 5.614861 2.780172 2.740941 3.769234 2.140909 19 H 4.890641 3.491116 4.050680 5.131382 3.768508 16 17 18 19 16 C 0.000000 17 C 1.341950 0.000000 18 H 2.138134 1.079670 0.000000 19 H 2.136082 1.079433 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377640 0.9283087 0.8523244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6153215898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000079 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430309563239E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101232 0.000309437 0.000461054 2 6 0.003123112 0.000330776 0.004451759 3 6 0.004968641 -0.001981926 0.004835553 4 6 0.000433394 -0.000464344 0.000314697 5 1 -0.000151430 -0.000041546 -0.000161768 6 1 -0.000187010 0.000064620 -0.000117455 7 1 0.000567509 -0.000213734 0.000506225 8 1 0.000275479 0.000042088 0.000335776 9 16 -0.004613112 -0.000634488 -0.004803759 10 8 -0.004469695 0.001940834 -0.006254685 11 8 -0.000801908 0.001176814 -0.000134595 12 6 0.000837193 -0.000564742 0.001173281 13 6 -0.000039119 0.000527652 -0.000551797 14 1 0.000069341 0.000045453 0.000028187 15 1 -0.000157881 0.000085661 -0.000255740 16 6 0.000551276 -0.000404650 0.000859619 17 6 -0.000205815 -0.000199881 -0.000501733 18 1 -0.000110234 0.000000608 -0.000173364 19 1 0.000011492 -0.000018633 -0.000011254 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254685 RMS 0.001862652 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 = 0.000003323 at pt 67 Maximum DWI gradient std dev = 0.014747325 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.90928 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520944 -0.361151 1.752673 2 6 0 -0.110139 0.826806 1.215955 3 6 0 0.804044 -1.583521 0.145300 4 6 0 -0.058508 -1.605876 1.201650 5 1 0 -1.287880 -0.394719 2.529178 6 1 0 -0.504834 -2.531287 1.556276 7 1 0 1.015935 -2.477837 -0.441918 8 1 0 -0.534551 1.772406 1.558856 9 16 0 -1.367863 0.368952 -0.796136 10 8 0 -0.652387 -0.808719 -1.213534 11 8 0 -2.714255 0.500115 -0.351156 12 6 0 1.619892 -0.380617 -0.148344 13 6 0 2.782378 -0.504480 -0.805745 14 1 0 3.149490 -1.446118 -1.188788 15 1 0 3.448612 0.321912 -1.007041 16 6 0 1.109512 0.911185 0.386540 17 6 0 1.725425 2.087093 0.188516 18 1 0 2.634810 2.197097 -0.383134 19 1 0 1.368357 3.021593 0.594070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366773 0.000000 3 C 2.415250 2.791364 0.000000 4 C 1.437642 2.433273 1.363954 0.000000 5 H 1.091915 2.145636 3.387074 2.177289 0.000000 6 H 2.179065 3.398293 2.145292 1.086901 2.474797 7 H 3.414467 3.864874 1.090652 2.148501 4.298180 8 H 2.142385 1.091726 3.879720 3.430307 2.491076 9 S 2.783298 2.416611 3.068490 3.099274 3.412814 10 O 3.002662 2.978489 2.137274 2.611755 3.818788 11 O 3.158875 3.056793 4.119034 3.728190 3.336405 12 C 2.863114 2.512407 1.482840 2.478058 3.952779 13 C 4.180668 3.771770 2.445940 3.648745 5.263151 14 H 4.827156 4.644799 2.701811 4.003869 5.883788 15 H 4.882619 4.226267 3.457210 4.571058 5.954222 16 C 2.478618 1.477362 2.524890 2.892105 3.470414 17 C 3.672419 2.452193 3.784736 4.224557 4.551714 18 H 4.589672 3.459701 4.233677 4.922206 5.530513 19 H 4.044104 2.718415 4.661215 4.880427 4.740404 6 7 8 9 10 6 H 0.000000 7 H 2.511648 0.000000 8 H 4.303796 4.946885 0.000000 9 S 3.832759 3.729901 2.865324 0.000000 10 O 3.265098 2.482870 3.789755 1.439804 0.000000 11 O 4.208235 4.773966 3.165119 1.424072 2.589989 12 C 3.470674 2.202108 3.491656 3.147724 2.545811 13 C 4.526904 2.673355 4.666644 4.241165 3.472242 14 H 4.697558 2.484817 5.610758 4.884172 3.855018 15 H 5.508274 3.751783 4.955134 4.821320 4.259009 16 C 3.978067 3.490067 2.195216 2.798236 2.936426 17 C 5.307944 4.662554 2.661645 3.672871 4.000684 18 H 5.998025 4.947648 3.741195 4.419737 4.531022 19 H 5.938785 5.607245 2.472315 4.056609 4.692775 11 12 13 14 15 11 O 0.000000 12 C 4.427375 0.000000 13 C 5.606143 1.341228 0.000000 14 H 6.234819 2.134827 1.080822 0.000000 15 H 6.200231 2.138954 1.080422 1.802342 0.000000 16 C 3.915912 1.488402 2.494821 3.492856 2.785803 17 C 4.745578 2.492831 2.970178 4.050742 2.741276 18 H 5.611886 2.780251 2.738411 3.766563 2.137253 19 H 4.890708 3.491344 4.048719 5.129470 3.765540 16 17 18 19 16 C 0.000000 17 C 1.342134 0.000000 18 H 2.138341 1.079753 0.000000 19 H 2.136327 1.079472 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300066 0.9229876 0.8497322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1793804940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313511991379E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106903 0.000233907 0.000525372 2 6 0.003309767 0.000211789 0.004654113 3 6 0.005053189 -0.001920252 0.005061467 4 6 0.000428154 -0.000442835 0.000412757 5 1 -0.000150193 -0.000038291 -0.000144614 6 1 -0.000170039 0.000051410 -0.000102373 7 1 0.000628805 -0.000219602 0.000588039 8 1 0.000325737 0.000034445 0.000394604 9 16 -0.005142699 -0.000615235 -0.005316317 10 8 -0.004572382 0.001869127 -0.006780704 11 8 -0.000978547 0.001392141 -0.000079546 12 6 0.001091339 -0.000606005 0.001461001 13 6 -0.000019292 0.000623998 -0.000681670 14 1 0.000077080 0.000058343 0.000012067 15 1 -0.000182735 0.000099966 -0.000291475 16 6 0.000760427 -0.000478830 0.001147112 17 6 -0.000228396 -0.000233837 -0.000625668 18 1 -0.000131468 -0.000000782 -0.000205825 19 1 0.000008157 -0.000019458 -0.000028341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780704 RMS 0.001987986 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 = 0.000002195 at pt 45 Maximum DWI gradient std dev = 0.010081136 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.21240 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521325 -0.359796 1.754493 2 6 0 -0.099073 0.826985 1.231781 3 6 0 0.820681 -1.589815 0.162675 4 6 0 -0.056724 -1.607602 1.202665 5 1 0 -1.294521 -0.396319 2.524534 6 1 0 -0.511890 -2.530587 1.553075 7 1 0 1.040639 -2.486162 -0.418444 8 1 0 -0.521434 1.773459 1.574695 9 16 0 -1.374395 0.368039 -0.803058 10 8 0 -0.663951 -0.803867 -1.230688 11 8 0 -2.716897 0.503805 -0.351280 12 6 0 1.623670 -0.382582 -0.143064 13 6 0 2.782439 -0.502338 -0.808249 14 1 0 3.152544 -1.443770 -1.188890 15 1 0 3.441925 0.326917 -1.019199 16 6 0 1.112369 0.909422 0.390708 17 6 0 1.724647 2.086336 0.186269 18 1 0 2.629835 2.197102 -0.391984 19 1 0 1.368501 3.020934 0.592491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363809 0.000000 3 C 2.418225 2.798189 0.000000 4 C 1.441315 2.435130 1.360785 0.000000 5 H 1.091846 2.144010 3.387757 2.178690 0.000000 6 H 2.180135 3.398079 2.143364 1.087136 2.472114 7 H 3.418014 3.872871 1.090650 2.145709 4.299016 8 H 2.140819 1.091692 3.886732 3.433065 2.491544 9 S 2.792586 2.444922 3.095834 3.108430 3.415185 10 O 3.021398 3.007078 2.182500 2.633614 3.829544 11 O 3.162377 3.076285 4.142687 3.734877 3.332219 12 C 2.863956 2.514178 1.481782 2.476971 3.953746 13 C 4.183638 3.772523 2.444134 3.650511 5.266905 14 H 4.830716 4.646395 2.699192 4.005718 5.887534 15 H 4.885928 4.225594 3.455663 4.573794 5.959449 16 C 2.477859 1.477089 2.526513 2.891620 3.471497 17 C 3.672504 2.450513 3.785736 4.225107 4.554825 18 H 4.590741 3.458435 4.233371 4.923036 5.534662 19 H 4.043641 2.715857 4.663031 4.881284 4.743637 6 7 8 9 10 6 H 0.000000 7 H 2.509822 0.000000 8 H 4.304111 4.955506 0.000000 9 S 3.833706 3.758560 2.890753 0.000000 10 O 3.279332 2.528929 3.812230 1.435605 0.000000 11 O 4.206680 4.802446 3.184566 1.422972 2.588041 12 C 3.471517 2.200184 3.492946 3.160286 2.567804 13 C 4.532356 2.668591 4.666181 4.246981 3.485252 14 H 4.704000 2.477965 5.611245 4.891287 3.869994 15 H 5.514941 3.747065 4.952674 4.821342 4.263991 16 C 3.977811 3.491399 2.194925 2.811079 2.952897 17 C 5.309071 4.662755 2.659040 3.679045 4.008297 18 H 6.000395 4.945625 3.738689 4.421347 4.534123 19 H 5.939527 5.608707 2.468354 4.063113 4.699356 11 12 13 14 15 11 O 0.000000 12 C 4.435037 0.000000 13 C 5.609265 1.341477 0.000000 14 H 6.240591 2.134790 1.080814 0.000000 15 H 6.197459 2.139405 1.080317 1.802185 0.000000 16 C 3.921525 1.488494 2.493932 3.492128 2.784597 17 C 4.745596 2.492832 2.968034 4.048654 2.738203 18 H 5.608606 2.780126 2.735606 3.763540 2.133185 19 H 4.890513 3.491429 4.046571 5.127349 3.762228 16 17 18 19 16 C 0.000000 17 C 1.342314 0.000000 18 H 2.138558 1.079820 0.000000 19 H 2.136540 1.079504 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221086 0.9174500 0.8470359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7304130336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193145053936E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101505 0.000140185 0.000559878 2 6 0.003294228 0.000081090 0.004569497 3 6 0.004847500 -0.001744397 0.004988473 4 6 0.000408032 -0.000401784 0.000495610 5 1 -0.000138716 -0.000033392 -0.000123257 6 1 -0.000142509 0.000038090 -0.000082823 7 1 0.000645458 -0.000206906 0.000631152 8 1 0.000353154 0.000022295 0.000424849 9 16 -0.005376603 -0.000592932 -0.005520500 10 8 -0.004424569 0.001725038 -0.006890459 11 8 -0.001075228 0.001529744 -0.000027104 12 6 0.001291378 -0.000611232 0.001665566 13 6 -0.000010865 0.000678501 -0.000769717 14 1 0.000076479 0.000068145 -0.000009257 15 1 -0.000196588 0.000105720 -0.000305638 16 6 0.000937065 -0.000519950 0.001377035 17 6 -0.000244105 -0.000256352 -0.000712426 18 1 -0.000144536 -0.000003549 -0.000223693 19 1 0.000001930 -0.000018315 -0.000047187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890459 RMS 0.002001517 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= -0.0003991692 Current lowest Hessian eigenvalue = 0.0000626308 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001366 at pt 45 Maximum DWI gradient std dev = 0.007775467 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51555 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521688 -0.358915 1.756445 2 6 0 -0.088069 0.826846 1.247203 3 6 0 0.836667 -1.595464 0.179647 4 6 0 -0.055096 -1.609154 1.204105 5 1 0 -1.300565 -0.397741 2.520529 6 1 0 -0.517761 -2.530153 1.550528 7 1 0 1.066096 -2.494482 -0.393694 8 1 0 -0.507364 1.774100 1.591608 9 16 0 -1.381216 0.367174 -0.810194 10 8 0 -0.675100 -0.799410 -1.248062 11 8 0 -2.719737 0.507821 -0.351285 12 6 0 1.628086 -0.384572 -0.137118 13 6 0 2.782508 -0.500051 -0.811026 14 1 0 3.155491 -1.441060 -1.189859 15 1 0 3.434844 0.332183 -1.031853 16 6 0 1.115778 0.907524 0.395628 17 6 0 1.723810 2.085522 0.183759 18 1 0 2.624469 2.197017 -0.401490 19 1 0 1.368360 3.020337 0.590151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361390 0.000000 3 C 2.420842 2.803997 0.000000 4 C 1.444259 2.436604 1.358287 0.000000 5 H 1.091778 2.142689 3.388514 2.179836 0.000000 6 H 2.180985 3.397953 2.141830 1.087340 2.469993 7 H 3.421229 3.880189 1.090684 2.143324 4.300012 8 H 2.139423 1.091656 3.892816 3.435275 2.491778 9 S 2.802433 2.473138 3.122617 3.117991 3.418378 10 O 3.040499 3.035731 2.226543 2.655789 3.841200 11 O 3.166256 3.095580 4.165779 3.741809 3.328875 12 C 2.864920 2.515764 1.480859 2.476203 3.954776 13 C 4.186829 3.773218 2.442879 3.652788 5.270788 14 H 4.834604 4.647941 2.697468 4.008390 5.891683 15 H 4.889414 4.224891 3.454574 4.576896 5.964588 16 C 2.477294 1.476800 2.527746 2.891064 3.472411 17 C 3.672992 2.449098 3.786383 4.225664 4.557842 18 H 4.592143 3.457372 4.232832 4.923915 5.538669 19 H 4.043744 2.713726 4.664422 4.882146 4.746870 6 7 8 9 10 6 H 0.000000 7 H 2.507963 0.000000 8 H 4.304462 4.963667 0.000000 9 S 3.835761 3.788388 2.917483 0.000000 10 O 3.294288 2.575846 3.835989 1.432217 0.000000 11 O 4.206529 4.831994 3.205135 1.421977 2.587200 12 C 3.472222 2.198496 3.494067 3.173964 2.590550 13 C 4.537624 2.664206 4.665584 4.253079 3.497952 14 H 4.710481 2.471669 5.611624 4.898527 3.884396 15 H 5.521300 3.742760 4.950018 4.821285 4.268359 16 C 3.977420 3.492727 2.194519 2.825060 2.970283 17 C 5.310099 4.662883 2.656531 3.685356 4.015932 18 H 6.002510 4.943557 3.736265 4.422768 4.536784 19 H 5.940347 5.610040 2.464622 4.069448 4.705871 11 12 13 14 15 11 O 0.000000 12 C 4.443624 0.000000 13 C 5.612653 1.341707 0.000000 14 H 6.246572 2.134807 1.080801 0.000000 15 H 6.194586 2.139782 1.080241 1.802054 0.000000 16 C 3.927954 1.488553 2.493044 3.491425 2.783305 17 C 4.745579 2.492687 2.965742 4.046396 2.734876 18 H 5.605037 2.779798 2.732558 3.760202 2.128772 19 H 4.889946 3.491387 4.044285 5.125070 3.758647 16 17 18 19 16 C 0.000000 17 C 1.342486 0.000000 18 H 2.138770 1.079877 0.000000 19 H 2.136730 1.079527 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141516 0.9117513 0.8442617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2737168054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000187 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744954081597E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.000083729 0.000055454 0.000570489 2 6 0.003158570 -0.000037822 0.004328654 3 6 0.004510556 -0.001533604 0.004759685 4 6 0.000395470 -0.000359160 0.000556372 5 1 -0.000123653 -0.000028582 -0.000103371 6 1 -0.000113473 0.000026557 -0.000063796 7 1 0.000630010 -0.000183521 0.000642043 8 1 0.000360800 0.000009008 0.000431132 9 16 -0.005402910 -0.000577408 -0.005516617 10 8 -0.004166293 0.001571987 -0.006740527 11 8 -0.001105580 0.001601178 0.000013726 12 6 0.001429789 -0.000592637 0.001789458 13 6 -0.000014714 0.000694068 -0.000816340 14 1 0.000069460 0.000073948 -0.000031310 15 1 -0.000201189 0.000104614 -0.000303231 16 6 0.001069362 -0.000532288 0.001537090 17 6 -0.000255974 -0.000268604 -0.000759959 18 1 -0.000150357 -0.000007002 -0.000228640 19 1 -0.000006146 -0.000016186 -0.000064858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740527 RMS 0.001949780 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 = 0.000000809 at pt 45 Maximum DWI gradient std dev = 0.006317472 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81871 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521991 -0.358416 1.758503 2 6 0 -0.077180 0.826399 1.262210 3 6 0 0.852069 -1.600547 0.196278 4 6 0 -0.053515 -1.610578 1.205914 5 1 0 -1.306096 -0.399031 2.517028 6 1 0 -0.522584 -2.529959 1.548562 7 1 0 1.091849 -2.502593 -0.368105 8 1 0 -0.492677 1.774338 1.609210 9 16 0 -1.388283 0.366321 -0.817517 10 8 0 -0.685933 -0.795222 -1.265576 11 8 0 -2.722712 0.512127 -0.351197 12 6 0 1.633071 -0.386567 -0.130583 13 6 0 2.782555 -0.497679 -0.814025 14 1 0 3.158188 -1.438067 -1.191729 15 1 0 3.427479 0.337571 -1.044757 16 6 0 1.119697 0.905523 0.401219 17 6 0 1.722904 2.084661 0.181040 18 1 0 2.618805 2.196822 -0.411431 19 1 0 1.367864 3.019818 0.587044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359393 0.000000 3 C 2.423113 2.808876 0.000000 4 C 1.446629 2.437742 1.356299 0.000000 5 H 1.091711 2.141607 3.389278 2.180786 0.000000 6 H 2.181669 3.397870 2.140595 1.087518 2.468335 7 H 3.424096 3.886739 1.090737 2.141281 4.301059 8 H 2.138173 1.091620 3.898021 3.437029 2.491850 9 S 2.812753 2.501185 3.148893 3.127940 3.422238 10 O 3.059858 3.064301 2.269585 2.678249 3.853527 11 O 3.170465 3.114592 4.188338 3.749010 3.326218 12 C 2.865961 2.517165 1.480051 2.475681 3.955845 13 C 4.190146 3.773861 2.442091 3.655406 5.274725 14 H 4.838722 4.649433 2.696507 4.011669 5.896127 15 H 4.892952 4.224179 3.453869 4.580188 5.969559 16 C 2.476873 1.476510 2.528639 2.890454 3.473181 17 C 3.673767 2.447949 3.786733 4.226206 4.560747 18 H 4.593740 3.456511 4.232101 4.924773 5.542488 19 H 4.044295 2.712026 4.665460 4.883019 4.750097 6 7 8 9 10 6 H 0.000000 7 H 2.506143 0.000000 8 H 4.304829 4.971180 0.000000 9 S 3.838777 3.818860 2.945102 0.000000 10 O 3.309890 2.623180 3.860619 1.429418 0.000000 11 O 4.207605 4.862066 3.226364 1.421061 2.587222 12 C 3.472824 2.197021 3.495025 3.188620 2.613998 13 C 4.542678 2.660265 4.664898 4.259389 3.510390 14 H 4.716938 2.466035 5.611918 4.905736 3.898200 15 H 5.527299 3.738924 4.947268 4.821206 4.272252 16 C 3.976936 3.493979 2.194044 2.840073 2.988484 17 C 5.311031 4.662905 2.654198 3.691786 4.023545 18 H 6.004361 4.941454 3.734006 4.424069 4.539073 19 H 5.941240 5.611195 2.461230 4.075559 4.712198 11 12 13 14 15 11 O 0.000000 12 C 4.452995 0.000000 13 C 5.616216 1.341921 0.000000 14 H 6.252578 2.134868 1.080782 0.000000 15 H 6.191634 2.140091 1.080188 1.801946 0.000000 16 C 3.935097 1.488578 2.492166 3.490751 2.781955 17 C 4.745486 2.492418 2.963359 4.044026 2.731387 18 H 5.601216 2.779289 2.729328 3.756623 2.124116 19 H 4.888928 3.491244 4.041922 5.122698 3.754895 16 17 18 19 16 C 0.000000 17 C 1.342648 0.000000 18 H 2.138966 1.079926 0.000000 19 H 2.136904 1.079542 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5061893 0.9059378 0.8414265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8130881694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394322275383E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054057 -0.000011554 0.000563807 2 6 0.002957497 -0.000133255 0.004011438 3 6 0.004132096 -0.001327793 0.004458103 4 6 0.000398489 -0.000321541 0.000597385 5 1 -0.000107992 -0.000024509 -0.000086890 6 1 -0.000086600 0.000017382 -0.000047107 7 1 0.000594753 -0.000156107 0.000629315 8 1 0.000353485 -0.000003257 0.000419952 9 16 -0.005290997 -0.000561026 -0.005376665 10 8 -0.003874379 0.001429934 -0.006444092 11 8 -0.001089070 0.001619093 0.000041643 12 6 0.001509901 -0.000559588 0.001843319 13 6 -0.000027574 0.000676424 -0.000825335 14 1 0.000058519 0.000075631 -0.000050441 15 1 -0.000198773 0.000098501 -0.000289641 16 6 0.001154755 -0.000521753 0.001627783 17 6 -0.000264842 -0.000272277 -0.000770171 18 1 -0.000150365 -0.000010363 -0.000223382 19 1 -0.000014848 -0.000013943 -0.000079022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444092 RMS 0.001861755 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005503497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.12189 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522186 -0.358223 1.760644 2 6 0 -0.066445 0.825675 1.276796 3 6 0 0.866976 -1.605152 0.212622 4 6 0 -0.051876 -1.611913 1.208052 5 1 0 -1.311178 -0.400228 2.513912 6 1 0 -0.526466 -2.529973 1.547117 7 1 0 1.117567 -2.510365 -0.342030 8 1 0 -0.477663 1.774197 1.627173 9 16 0 -1.395557 0.365470 -0.825003 10 8 0 -0.696552 -0.791217 -1.283195 11 8 0 -2.725773 0.516679 -0.351039 12 6 0 1.638551 -0.388551 -0.123546 13 6 0 2.782558 -0.495288 -0.817185 14 1 0 3.160530 -1.434892 -1.194441 15 1 0 3.419927 0.342947 -1.057714 16 6 0 1.124064 0.903454 0.407381 17 6 0 1.721924 2.083765 0.178181 18 1 0 2.612936 2.196514 -0.421586 19 1 0 1.366966 3.019375 0.583236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357727 0.000000 3 C 2.425072 2.812945 0.000000 4 C 1.448547 2.438601 1.354702 0.000000 5 H 1.091644 2.140714 3.390005 2.181580 0.000000 6 H 2.182226 3.397803 2.139591 1.087674 2.467039 7 H 3.426623 3.892512 1.090800 2.139525 4.302079 8 H 2.137057 1.091585 3.902436 3.438415 2.491823 9 S 2.823487 2.529009 3.174755 3.138286 3.426626 10 O 3.079423 3.092723 2.311834 2.701012 3.866350 11 O 3.174973 3.133265 4.210430 3.756514 3.324116 12 C 2.867032 2.518395 1.479342 2.475341 3.956921 13 C 4.193486 3.774457 2.441670 3.658204 5.278629 14 H 4.842948 4.650865 2.696146 4.015329 5.900728 15 H 4.896431 4.223477 3.453462 4.583513 5.974293 16 C 2.476549 1.476227 2.529255 2.889807 3.473826 17 C 3.674715 2.447041 3.786850 4.226706 4.563504 18 H 4.595411 3.455833 4.231224 4.925552 5.546070 19 H 4.045165 2.710722 4.666218 4.883886 4.753278 6 7 8 9 10 6 H 0.000000 7 H 2.504416 0.000000 8 H 4.305192 4.977951 0.000000 9 S 3.842637 3.849608 2.973248 0.000000 10 O 3.326089 2.670635 3.885808 1.427051 0.000000 11 O 4.209755 4.892273 3.247872 1.420204 2.587903 12 C 3.473341 2.195736 3.495834 3.204122 2.638112 13 C 4.547472 2.656784 4.664171 4.265866 3.522634 14 H 4.723270 2.461086 5.612148 4.912812 3.911429 15 H 5.532886 3.735567 4.944522 4.821157 4.275813 16 C 3.976389 3.495114 2.193540 2.855992 3.007425 17 C 5.311857 4.662821 2.652092 3.698324 4.031150 18 H 6.005940 4.939349 3.731965 4.425323 4.541103 19 H 5.942173 5.612160 2.458237 4.081407 4.718293 11 12 13 14 15 11 O 0.000000 12 C 4.463016 0.000000 13 C 5.619883 1.342118 0.000000 14 H 6.258476 2.134963 1.080759 0.000000 15 H 6.188635 2.140342 1.080154 1.801858 0.000000 16 C 3.942847 1.488575 2.491314 3.490113 2.780586 17 C 4.745296 2.492055 2.960949 4.041612 2.727838 18 H 5.597199 2.778635 2.725999 3.752902 2.119340 19 H 4.887419 3.491025 4.039547 5.120303 3.751084 16 17 18 19 16 C 0.000000 17 C 1.342796 0.000000 18 H 2.139142 1.079970 0.000000 19 H 2.137065 1.079551 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982534 0.9000453 0.8385383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3509203463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 -0.000052 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147038977508E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 -0.000014319 -0.000060471 0.000545977 2 6 0.002725383 -0.000202520 0.003663911 3 6 0.003757243 -0.001143365 0.004129442 4 6 0.000417548 -0.000290165 0.000623787 5 1 -0.000092777 -0.000021229 -0.000073752 6 1 -0.000062770 0.000010396 -0.000032800 7 1 0.000549283 -0.000128908 0.000601102 8 1 0.000335965 -0.000013413 0.000397340 9 16 -0.005091177 -0.000535773 -0.005151785 10 8 -0.003588514 0.001302285 -0.006076059 11 8 -0.001043413 0.001595358 0.000058605 12 6 0.001540043 -0.000518684 0.001840358 13 6 -0.000044488 0.000632955 -0.000802392 14 1 0.000046036 0.000073651 -0.000064386 15 1 -0.000191478 0.000089041 -0.000269435 16 6 0.001196662 -0.000494773 0.001656843 17 6 -0.000270121 -0.000269173 -0.000747629 18 1 -0.000146042 -0.000013045 -0.000210786 19 1 -0.000023066 -0.000012166 -0.000088341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076059 RMS 0.001755044 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005155141 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.42507 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522222 -0.358277 1.762856 2 6 0 -0.055895 0.824714 1.290957 3 6 0 0.881481 -1.609358 0.228724 4 6 0 -0.050078 -1.613191 1.210504 5 1 0 -1.315840 -0.401365 2.511091 6 1 0 -0.529471 -2.530167 1.546164 7 1 0 1.143038 -2.517734 -0.315730 8 1 0 -0.462563 1.773711 1.645228 9 16 0 -1.403011 0.364624 -0.832629 10 8 0 -0.707067 -0.787335 -1.300916 11 8 0 -2.728889 0.521434 -0.350830 12 6 0 1.644448 -0.390508 -0.116093 13 6 0 2.782506 -0.492944 -0.820433 14 1 0 3.162464 -1.431648 -1.197860 15 1 0 3.412274 0.348192 -1.070574 16 6 0 1.128814 0.901351 0.414007 17 6 0 1.720870 2.082847 0.175262 18 1 0 2.606944 2.196110 -0.431751 19 1 0 1.365649 3.018995 0.578848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356326 0.000000 3 C 2.426757 2.816331 0.000000 4 C 1.450111 2.439240 1.353406 0.000000 5 H 1.091578 2.139967 3.390674 2.182247 0.000000 6 H 2.182685 3.397739 2.138767 1.087809 2.466020 7 H 3.428829 3.897543 1.090866 2.138016 4.303024 8 H 2.136065 1.091550 3.906161 3.439512 2.491738 9 S 2.834594 2.556565 3.200309 3.149059 3.431443 10 O 3.099187 3.120983 2.353509 2.724133 3.879559 11 O 3.179771 3.151562 4.232131 3.764362 3.322478 12 C 2.868091 2.519469 1.478720 2.475122 3.957969 13 C 4.196754 3.775012 2.441517 3.661037 5.282413 14 H 4.847152 4.652227 2.696221 4.019154 5.905338 15 H 4.899765 4.222808 3.453273 4.586745 5.978732 16 C 2.476283 1.475958 2.529656 2.889138 3.474358 17 C 3.675732 2.446338 3.786794 4.227137 4.566073 18 H 4.597051 3.455309 4.230253 4.926210 5.549364 19 H 4.046221 2.709752 4.666761 4.884713 4.756345 6 7 8 9 10 6 H 0.000000 7 H 2.502817 0.000000 8 H 4.305538 4.983956 0.000000 9 S 3.847278 3.880405 3.001624 0.000000 10 O 3.342883 2.718043 3.911330 1.425006 0.000000 11 O 4.212873 4.922357 3.269355 1.419392 2.589075 12 C 3.473782 2.194619 3.496512 3.220350 2.662874 13 C 4.551950 2.653743 4.663441 4.272485 3.534777 14 H 4.729355 2.456790 5.612335 4.919710 3.924159 15 H 5.538017 3.732661 4.941867 4.821189 4.279188 16 C 3.975802 3.496120 2.193034 2.872685 3.027058 17 C 5.312561 4.662650 2.650235 3.704965 4.038802 18 H 6.007241 4.937287 3.730166 4.426600 4.543023 19 H 5.943095 5.612949 2.455658 4.086983 4.724173 11 12 13 14 15 11 O 0.000000 12 C 4.473569 0.000000 13 C 5.623609 1.342298 0.000000 14 H 6.264187 2.135080 1.080734 0.000000 15 H 6.185624 2.140543 1.080134 1.801788 0.000000 16 C 3.951100 1.488551 2.490501 3.489517 2.779237 17 C 4.745012 2.491629 2.958577 4.039225 2.724332 18 H 5.593050 2.777883 2.722666 3.749154 2.114581 19 H 4.885423 3.490757 4.037225 5.117955 3.747327 16 17 18 19 16 C 0.000000 17 C 1.342931 0.000000 18 H 2.139293 1.080009 0.000000 19 H 2.137213 1.079554 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903609 0.8940986 0.8355981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8884954895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000205 -0.000030 0.000113 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247576729925E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-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 0.000032827 -0.000094209 0.000522443 2 6 0.002483045 -0.000247827 0.003311485 3 6 0.003405631 -0.000984358 0.003797912 4 6 0.000449680 -0.000264375 0.000640940 5 1 -0.000078255 -0.000018682 -0.000063143 6 1 -0.000041781 0.000005153 -0.000020278 7 1 0.000500083 -0.000104115 0.000563880 8 1 0.000312137 -0.000021128 0.000367935 9 16 -0.004838853 -0.000497950 -0.004878032 10 8 -0.003327351 0.001187675 -0.005682795 11 8 -0.000981900 0.001540415 0.000067425 12 6 0.001530034 -0.000474322 0.001793508 13 6 -0.000060507 0.000571543 -0.000754011 14 1 0.000033899 0.000068800 -0.000072291 15 1 -0.000181041 0.000077604 -0.000245929 16 6 0.001201509 -0.000457354 0.001635200 17 6 -0.000270538 -0.000261007 -0.000698429 18 1 -0.000138646 -0.000014754 -0.000193385 19 1 -0.000029972 -0.000011108 -0.000092435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682795 RMS 0.001640305 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106025 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.72826 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522045 -0.358531 1.765138 2 6 0 -0.045556 0.823557 1.304682 3 6 0 0.895668 -1.613237 0.244620 4 6 0 -0.048027 -1.614436 1.213269 5 1 0 -1.320082 -0.402468 2.508513 6 1 0 -0.531620 -2.530518 1.545714 7 1 0 1.168137 -2.524675 -0.289392 8 1 0 -0.447572 1.772918 1.663155 9 16 0 -1.410622 0.363799 -0.840380 10 8 0 -0.717585 -0.783536 -1.318757 11 8 0 -2.732042 0.526347 -0.350581 12 6 0 1.650690 -0.392431 -0.108312 13 6 0 2.782403 -0.490707 -0.823692 14 1 0 3.163983 -1.428448 -1.201802 15 1 0 3.404594 0.353204 -1.083230 16 6 0 1.133877 0.899240 0.420987 17 6 0 1.719754 2.081915 0.172368 18 1 0 2.600907 2.195637 -0.441744 19 1 0 1.363925 3.018652 0.574044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355136 0.000000 3 C 2.428203 2.819149 0.000000 4 C 1.451396 2.439708 1.352346 0.000000 5 H 1.091513 2.139337 3.391272 2.182808 0.000000 6 H 2.183063 3.397672 2.138083 1.087929 2.465208 7 H 3.430742 3.901895 1.090930 2.136721 4.303867 8 H 2.135187 1.091516 3.909295 3.440379 2.491628 9 S 2.846059 2.583809 3.225658 3.160309 3.436633 10 O 3.119178 3.149096 2.394815 2.747701 3.893099 11 O 3.184864 3.169453 4.253512 3.772601 3.321257 12 C 2.869101 2.520403 1.478171 2.474977 3.958960 13 C 4.199868 3.775529 2.441543 3.663783 5.285997 14 H 4.851212 4.653508 2.696579 4.022955 5.909816 15 H 4.902883 4.222191 3.453229 4.589783 5.982828 16 C 2.476046 1.475706 2.529899 2.888455 3.474784 17 C 3.676731 2.445796 3.786620 4.227473 4.568406 18 H 4.598579 3.454906 4.229239 4.926720 5.552326 19 H 4.047339 2.709043 4.667139 4.885460 4.759216 6 7 8 9 10 6 H 0.000000 7 H 2.501364 0.000000 8 H 4.305859 4.989215 0.000000 9 S 3.852682 3.911122 3.029978 0.000000 10 O 3.360316 2.765340 3.937026 1.423209 0.000000 11 O 4.216896 4.952159 3.290574 1.418617 2.590597 12 C 3.474147 2.193653 3.497076 3.237196 2.688284 13 C 4.556058 2.651105 4.662741 4.279243 3.546936 14 H 4.735070 2.453081 5.612492 4.926438 3.936517 15 H 5.542651 3.730162 4.939373 4.821348 4.282525 16 C 3.975189 3.496999 2.192551 2.890020 3.047352 17 C 5.313125 4.662422 2.648627 3.711715 4.046590 18 H 6.008266 4.935321 3.728608 4.427969 4.545000 19 H 5.943949 5.613585 2.453475 4.092304 4.729907 11 12 13 14 15 11 O 0.000000 12 C 4.484550 0.000000 13 C 5.627374 1.342461 0.000000 14 H 6.269682 2.135207 1.080708 0.000000 15 H 6.182641 2.140704 1.080124 1.801732 0.000000 16 C 3.959759 1.488511 2.489742 3.488970 2.777946 17 C 4.744655 2.491172 2.956306 4.036929 2.720966 18 H 5.588844 2.777082 2.719425 3.745496 2.109971 19 H 4.882976 3.490463 4.035015 5.115715 3.743728 16 17 18 19 16 C 0.000000 17 C 1.343050 0.000000 18 H 2.139423 1.080045 0.000000 19 H 2.137349 1.079553 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825200 0.8881131 0.8326015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4262903162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340810465508E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084411 -0.000116445 0.000497676 2 6 0.002242606 -0.000273445 0.002967734 3 6 0.003083727 -0.000849259 0.003475744 4 6 0.000490691 -0.000243196 0.000653319 5 1 -0.000064442 -0.000016739 -0.000054142 6 1 -0.000023175 0.000001174 -0.000008873 7 1 0.000451045 -0.000082529 0.000522234 8 1 0.000284850 -0.000026471 0.000334983 9 16 -0.004558668 -0.000447851 -0.004580514 10 8 -0.003097674 0.001084076 -0.005291215 11 8 -0.000913513 0.001463188 0.000070789 12 6 0.001489369 -0.000429378 0.001714386 13 6 -0.000071717 0.000499696 -0.000686760 14 1 0.000023384 0.000061979 -0.000074410 15 1 -0.000168709 0.000065285 -0.000221274 16 6 0.001176734 -0.000414560 0.001574470 17 6 -0.000264743 -0.000249310 -0.000629272 18 1 -0.000129110 -0.000015460 -0.000173195 19 1 -0.000035066 -0.000010755 -0.000091678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291215 RMS 0.001524045 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 21 Maximum DWI gradient std dev = 0.005224088 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.03146 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521603 -0.358949 1.767496 2 6 0 -0.035456 0.822241 1.317952 3 6 0 0.909606 -1.616846 0.260333 4 6 0 -0.045634 -1.615667 1.216363 5 1 0 -1.323879 -0.403559 2.506163 6 1 0 -0.532897 -2.531012 1.545809 7 1 0 1.192793 -2.531189 -0.263151 8 1 0 -0.432857 1.771857 1.680763 9 16 0 -1.418373 0.363016 -0.848243 10 8 0 -0.728217 -0.779796 -1.336756 11 8 0 -2.735219 0.531375 -0.350304 12 6 0 1.657210 -0.394309 -0.100288 13 6 0 2.782265 -0.488630 -0.826886 14 1 0 3.165128 -1.425392 -1.206052 15 1 0 3.396956 0.357901 -1.095593 16 6 0 1.139182 0.897144 0.428212 17 6 0 1.718595 2.080976 0.169584 18 1 0 2.594904 2.195125 -0.451397 19 1 0 1.361833 3.018318 0.569006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.429445 2.821497 0.000000 4 C 1.452458 2.440045 1.351472 0.000000 5 H 1.091451 2.138800 3.391794 2.183277 0.000000 6 H 2.183376 3.397599 2.137513 1.088034 2.464547 7 H 3.432391 3.905634 1.090988 2.135613 4.304596 8 H 2.134416 1.091480 3.911922 3.441065 2.491513 9 S 2.857888 2.610700 3.250889 3.172097 3.442181 10 O 3.139456 3.177093 2.435941 2.771825 3.906967 11 O 3.190274 3.186911 4.274632 3.781283 3.320449 12 C 2.870035 2.521214 1.477687 2.474867 3.959870 13 C 4.202759 3.776011 2.441674 3.666346 5.289317 14 H 4.855026 4.654695 2.697095 4.026574 5.914040 15 H 4.905738 4.221642 3.453270 4.592553 5.986548 16 C 2.475815 1.475473 2.530027 2.887766 3.475108 17 C 3.677641 2.445374 3.786368 4.227697 4.570466 18 H 4.599935 3.454591 4.228228 4.927069 5.554924 19 H 4.048412 2.708521 4.667390 4.886087 4.761813 6 7 8 9 10 6 H 0.000000 7 H 2.500069 0.000000 8 H 4.306147 4.993770 0.000000 9 S 3.858880 3.941693 3.058095 0.000000 10 O 3.378474 2.812522 3.962776 1.421612 0.000000 11 O 4.221810 4.981583 3.311329 1.417876 2.592357 12 C 3.474437 2.192821 3.497542 3.254565 2.714354 13 C 4.559749 2.648824 4.662093 4.286154 3.559246 14 H 4.740309 2.449889 5.612629 4.933043 3.948672 15 H 5.546763 3.728020 4.937094 4.821681 4.285973 16 C 3.974560 3.497760 2.192102 2.907872 3.068293 17 C 5.313534 4.662166 2.647256 3.718593 4.054623 18 H 6.009023 4.933498 3.727278 4.429504 4.547214 19 H 5.944679 5.614097 2.451649 4.097411 4.735600 11 12 13 14 15 11 O 0.000000 12 C 4.495868 0.000000 13 C 5.631179 1.342605 0.000000 14 H 6.274977 2.135337 1.080683 0.000000 15 H 6.179735 2.140833 1.080122 1.801688 0.000000 16 C 3.968735 1.488461 2.489049 3.488474 2.776745 17 C 4.744261 2.490709 2.954187 4.034780 2.717822 18 H 5.584667 2.776278 2.716365 3.742032 2.105628 19 H 4.880149 3.490161 4.032967 5.113635 3.740378 16 17 18 19 16 C 0.000000 17 C 1.343155 0.000000 18 H 2.139531 1.080077 0.000000 19 H 2.137469 1.079549 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747345 0.8820960 0.8295399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9642408715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426814955972E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137562 -0.000130642 0.000474972 2 6 0.002010852 -0.000283905 0.002639693 3 6 0.002791740 -0.000734597 0.003168666 4 6 0.000536318 -0.000225799 0.000664156 5 1 -0.000051354 -0.000015292 -0.000046017 6 1 -0.000006576 -0.000001944 0.000001888 7 1 0.000404261 -0.000064227 0.000479108 8 1 0.000256059 -0.000029688 0.000300628 9 16 -0.004267669 -0.000388251 -0.004276401 10 8 -0.002899639 0.000989860 -0.004915591 11 8 -0.000843870 0.001371161 0.000070891 12 6 0.001426424 -0.000385680 0.001613019 13 6 -0.000075623 0.000423937 -0.000606827 14 1 0.000015176 0.000054041 -0.000071682 15 1 -0.000155324 0.000052943 -0.000196716 16 6 0.001129614 -0.000370310 0.001485670 17 6 -0.000251728 -0.000235361 -0.000546804 18 1 -0.000118094 -0.000015311 -0.000151727 19 1 -0.000038127 -0.000010935 -0.000086926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915591 RMS 0.001410256 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005418499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.33465 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520847 -0.359506 1.769952 2 6 0 -0.025621 0.820798 1.330740 3 6 0 0.923345 -1.620227 0.275875 4 6 0 -0.042820 -1.616901 1.219818 5 1 0 -1.327189 -0.404655 2.504055 6 1 0 -0.533260 -2.531644 1.546520 7 1 0 1.216961 -2.537285 -0.237116 8 1 0 -0.418563 1.770565 1.697877 9 16 0 -1.426254 0.362296 -0.856214 10 8 0 -0.739064 -0.776099 -1.354952 11 8 0 -2.738417 0.536475 -0.350002 12 6 0 1.663946 -0.396137 -0.092103 13 6 0 2.782123 -0.486752 -0.829937 14 1 0 3.165970 -1.422560 -1.210394 15 1 0 3.389427 0.362223 -1.107589 16 6 0 1.144665 0.895083 0.435582 17 6 0 1.717427 2.080034 0.166992 18 1 0 2.589020 2.194602 -0.460563 19 1 0 1.359438 3.017962 0.563920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353246 0.000000 3 C 2.430509 2.823452 0.000000 4 C 1.453340 2.440282 1.350746 0.000000 5 H 1.091390 2.138337 3.392242 2.183668 0.000000 6 H 2.183634 3.397517 2.137035 1.088127 2.463996 7 H 3.433805 3.908824 1.091038 2.134669 4.305209 8 H 2.133744 1.091444 3.914113 3.441606 2.491407 9 S 2.870106 2.637189 3.276071 3.184497 3.448106 10 O 3.160093 3.205000 2.477045 2.796631 3.921198 11 O 3.196029 3.203903 4.295532 3.790463 3.320079 12 C 2.870872 2.521913 1.477259 2.474762 3.960681 13 C 4.205380 3.776458 2.441852 3.668655 5.292323 14 H 4.858515 4.655778 2.697672 4.029893 5.917917 15 H 4.908297 4.221172 3.453352 4.595005 5.989870 16 C 2.475574 1.475261 2.530074 2.887076 3.475336 17 C 3.678411 2.445035 3.786074 4.227794 4.572223 18 H 4.601080 3.454337 4.227261 4.927252 5.557138 19 H 4.049355 2.708123 4.667542 4.886561 4.764073 6 7 8 9 10 6 H 0.000000 7 H 2.498932 0.000000 8 H 4.306398 4.997671 0.000000 9 S 3.865935 3.972082 3.085781 0.000000 10 O 3.397474 2.859610 3.988482 1.420180 0.000000 11 O 4.227631 5.010565 3.331442 1.417167 2.594261 12 C 3.474649 2.192108 3.497923 3.272372 2.741098 13 C 4.562991 2.646857 4.661514 4.293251 3.571851 14 H 4.744991 2.447145 5.612751 4.939603 3.960821 15 H 5.550336 3.726188 4.935064 4.822237 4.289686 16 C 3.973923 3.498413 2.191698 2.926128 3.089870 17 C 5.313780 4.661910 2.646097 3.725628 4.063024 18 H 6.009527 4.931859 3.726154 4.431287 4.549851 19 H 5.945244 5.614510 2.450131 4.102368 4.741380 11 12 13 14 15 11 O 0.000000 12 C 4.507447 0.000000 13 C 5.635041 1.342732 0.000000 14 H 6.280118 2.135462 1.080659 0.000000 15 H 6.176956 2.140936 1.080124 1.801653 0.000000 16 C 3.977948 1.488406 2.488428 3.488034 2.775657 17 C 4.743881 2.490264 2.952260 4.032821 2.714962 18 H 5.580609 2.775510 2.713556 3.738848 2.101644 19 H 4.877032 3.489866 4.031115 5.111750 3.737345 16 17 18 19 16 C 0.000000 17 C 1.343245 0.000000 18 H 2.139623 1.080104 0.000000 19 H 2.137572 1.079544 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670064 0.8760488 0.8264023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5019638437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505851818633E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189739 -0.000139637 0.000456383 2 6 0.001791413 -0.000283201 0.002330960 3 6 0.002527291 -0.000636703 0.002878907 4 6 0.000582725 -0.000211538 0.000675338 5 1 -0.000039057 -0.000014258 -0.000038290 6 1 0.000008243 -0.000004495 0.000012250 7 1 0.000360703 -0.000048979 0.000436252 8 1 0.000227045 -0.000031079 0.000266261 9 16 -0.003977475 -0.000323078 -0.003977156 10 8 -0.002729878 0.000903926 -0.004562229 11 8 -0.000776215 0.001270504 0.000069372 12 6 0.001348202 -0.000344340 0.001497832 13 6 -0.000071193 0.000349446 -0.000519674 14 1 0.000009495 0.000045735 -0.000065351 15 1 -0.000141417 0.000041229 -0.000172964 16 6 0.001066681 -0.000327394 0.001378539 17 6 -0.000231093 -0.000220179 -0.000457096 18 1 -0.000106042 -0.000014546 -0.000130090 19 1 -0.000039167 -0.000011414 -0.000079242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562229 RMS 0.001301363 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005628776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.63784 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519731 -0.360186 1.772533 2 6 0 -0.016083 0.819256 1.343009 3 6 0 0.936919 -1.623413 0.291241 4 6 0 -0.039514 -1.618153 1.223673 5 1 0 -1.329960 -0.405774 2.502229 6 1 0 -0.532652 -2.532412 1.547933 7 1 0 1.240606 -2.542977 -0.211384 8 1 0 -0.404824 1.769083 1.714331 9 16 0 -1.434256 0.361660 -0.864290 10 8 0 -0.750223 -0.772435 -1.373385 11 8 0 -2.741635 0.541611 -0.349676 12 6 0 1.670839 -0.397911 -0.083832 13 6 0 2.782016 -0.485102 -0.832772 14 1 0 3.166605 -1.420013 -1.214624 15 1 0 3.382080 0.366130 -1.119139 16 6 0 1.150264 0.893068 0.443002 17 6 0 1.716292 2.079092 0.164669 18 1 0 2.583346 2.194089 -0.469104 19 1 0 1.356823 3.017560 0.558958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352492 0.000000 3 C 2.431419 2.825077 0.000000 4 C 1.454075 2.440441 1.350140 0.000000 5 H 1.091332 2.137934 3.392618 2.183992 0.000000 6 H 2.183844 3.397427 2.136631 1.088209 2.463528 7 H 3.435010 3.911524 1.091080 2.133869 4.305711 8 H 2.133161 1.091407 3.915928 3.442028 2.491317 9 S 2.882751 2.663227 3.301248 3.197586 3.454458 10 O 3.181176 3.232838 2.518252 2.822244 3.935850 11 O 3.202166 3.220389 4.316233 3.800193 3.320199 12 C 2.871605 2.522514 1.476880 2.474645 3.961385 13 C 4.207702 3.776868 2.442035 3.670667 5.294986 14 H 4.861627 4.656750 2.698240 4.032834 5.921383 15 H 4.910543 4.220783 3.453442 4.597113 5.992784 16 C 2.475315 1.475069 2.530064 2.886390 3.475474 17 C 3.679009 2.444749 3.785761 4.227761 4.573664 18 H 4.601994 3.454121 4.226366 4.927279 5.558963 19 H 4.050110 2.707794 4.667614 4.886864 4.765954 6 7 8 9 10 6 H 0.000000 7 H 2.497950 0.000000 8 H 4.306609 5.000968 0.000000 9 S 3.873934 4.002261 3.112853 0.000000 10 O 3.417448 2.906625 4.014051 1.418891 0.000000 11 O 4.234399 5.039053 3.350747 1.416493 2.596232 12 C 3.474784 2.191502 3.498232 3.290543 2.768530 13 C 4.565770 2.645168 4.661012 4.300575 3.584904 14 H 4.749069 2.444792 5.612862 4.946212 3.973173 15 H 5.553372 3.724625 4.933302 4.823075 4.293821 16 C 3.973284 3.498969 2.191342 2.944682 3.112076 17 C 5.313863 4.661675 2.645126 3.732865 4.071918 18 H 6.009800 4.930433 3.725209 4.433406 4.553095 19 H 5.945618 5.614847 2.448874 4.107257 4.747384 11 12 13 14 15 11 O 0.000000 12 C 4.519215 0.000000 13 C 5.638993 1.342843 0.000000 14 H 6.285174 2.135580 1.080638 0.000000 15 H 6.174362 2.141019 1.080129 1.801625 0.000000 16 C 3.987323 1.488347 2.487884 3.487649 2.774698 17 C 4.743577 2.489852 2.950551 4.031079 2.712425 18 H 5.576771 2.774809 2.711050 3.736004 2.098084 19 H 4.873736 3.489588 4.029483 5.110085 3.734670 16 17 18 19 16 C 0.000000 17 C 1.343321 0.000000 18 H 2.139700 1.080127 0.000000 19 H 2.137658 1.079539 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593387 0.8699697 0.8231758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0389416143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578293425008E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238859 -0.000145536 0.000442801 2 6 0.001586141 -0.000274559 0.002043416 3 6 0.002287315 -0.000552386 0.002606922 4 6 0.000626639 -0.000199876 0.000687522 5 1 -0.000027658 -0.000013574 -0.000030712 6 1 0.000021387 -0.000006661 0.000022256 7 1 0.000320718 -0.000036461 0.000394630 8 1 0.000198659 -0.000030945 0.000232805 9 16 -0.003695819 -0.000256404 -0.003690159 10 8 -0.002583328 0.000825482 -0.004232591 11 8 -0.000712218 0.001166180 0.000067363 12 6 0.001260311 -0.000305996 0.001375692 13 6 -0.000058614 0.000279984 -0.000429965 14 1 0.000006214 0.000037633 -0.000056682 15 1 -0.000127330 0.000030612 -0.000150394 16 6 0.000993512 -0.000287599 0.001261238 17 6 -0.000203134 -0.000204510 -0.000365358 18 1 -0.000093303 -0.000013411 -0.000109076 19 1 -0.000038353 -0.000011975 -0.000069708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232591 RMS 0.001198760 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005812631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.94103 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518214 -0.360979 1.775277 2 6 0 -0.006879 0.817638 1.354718 3 6 0 0.950342 -1.626425 0.306415 4 6 0 -0.035655 -1.619437 1.227974 5 1 0 -1.332138 -0.406931 2.500741 6 1 0 -0.531014 -2.533321 1.550145 7 1 0 1.263691 -2.548277 -0.186055 8 1 0 -0.391767 1.767447 1.729967 9 16 0 -1.442375 0.361128 -0.872472 10 8 0 -0.761775 -0.768799 -1.392085 11 8 0 -2.744874 0.546746 -0.349326 12 6 0 1.677839 -0.399625 -0.075547 13 6 0 2.781992 -0.483696 -0.835323 14 1 0 3.167143 -1.417788 -1.218558 15 1 0 3.374988 0.369601 -1.130164 16 6 0 1.155923 0.891109 0.450388 17 6 0 1.715244 2.078149 0.162682 18 1 0 2.577986 2.193596 -0.476898 19 1 0 1.354087 3.017093 0.554274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.432194 2.826421 0.000000 4 C 1.454690 2.440538 1.349633 0.000000 5 H 1.091275 2.137581 3.392926 2.184257 0.000000 6 H 2.184015 3.397328 2.136291 1.088283 2.463121 7 H 3.436028 3.913785 1.091112 2.133195 4.306108 8 H 2.132660 1.091369 3.917413 3.442353 2.491247 9 S 2.895875 2.688760 3.326445 3.211444 3.461306 10 O 3.202784 3.260610 2.559643 2.848779 3.950995 11 O 3.208725 3.236321 4.336738 3.810524 3.320874 12 C 2.872228 2.523026 1.476545 2.474504 3.961979 13 C 4.209710 3.777241 2.442199 3.672361 5.297290 14 H 4.864335 4.657606 2.698755 4.035356 5.924403 15 H 4.912470 4.220474 3.453519 4.598866 5.995291 16 C 2.475033 1.474896 2.530014 2.885713 3.475529 17 C 3.679422 2.444493 3.785447 4.227604 4.574788 18 H 4.602674 3.453926 4.225562 4.927163 5.560410 19 H 4.050645 2.707497 4.667623 4.886989 4.767440 6 7 8 9 10 6 H 0.000000 7 H 2.497115 0.000000 8 H 4.306777 5.003714 0.000000 9 S 3.882975 4.032196 3.139140 0.000000 10 O 3.438533 2.953568 4.039388 1.417726 0.000000 11 O 4.242167 5.066993 3.369078 1.415853 2.598208 12 C 3.474847 2.190989 3.498478 3.309013 2.796654 13 C 4.568088 2.643725 4.660590 4.308176 3.598548 14 H 4.752525 2.442785 5.612963 4.952976 3.985937 15 H 5.555886 3.723296 4.931811 4.824258 4.298531 16 C 3.972649 3.499436 2.191034 2.963442 3.134895 17 C 5.313792 4.661474 2.644317 3.740356 4.081426 18 H 6.009870 4.929232 3.724418 4.435958 4.557121 19 H 5.945793 5.615123 2.447830 4.112171 4.753752 11 12 13 14 15 11 O 0.000000 12 C 4.531110 0.000000 13 C 5.643071 1.342938 0.000000 14 H 6.290223 2.135686 1.080619 0.000000 15 H 6.172018 2.141084 1.080135 1.801603 0.000000 16 C 3.996792 1.488288 2.487417 3.487319 2.773872 17 C 4.743417 2.489482 2.949070 4.029567 2.710228 18 H 5.573261 2.774193 2.708871 3.733532 2.094976 19 H 4.870379 3.489334 4.028078 5.108647 3.732370 16 17 18 19 16 C 0.000000 17 C 1.343384 0.000000 18 H 2.139766 1.080145 0.000000 19 H 2.137725 1.079534 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517359 0.8638552 0.8198471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5746747554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644573790646E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283284 -0.000149695 0.000434152 2 6 0.001395976 -0.000260496 0.001778128 3 6 0.002068828 -0.000479149 0.002352395 4 6 0.000665412 -0.000190322 0.000700329 5 1 -0.000017262 -0.000013185 -0.000023210 6 1 0.000032879 -0.000008535 0.000031796 7 1 0.000284338 -0.000026383 0.000354754 8 1 0.000171487 -0.000029592 0.000200911 9 16 -0.003427642 -0.000191833 -0.003419888 10 8 -0.002454378 0.000753871 -0.003925339 11 8 -0.000652508 0.001062042 0.000065541 12 6 0.001167169 -0.000270914 0.001251962 13 6 -0.000038990 0.000217947 -0.000341523 14 1 0.000005003 0.000030150 -0.000046791 15 1 -0.000113303 0.000021380 -0.000129227 16 6 0.000914675 -0.000251883 0.001140328 17 6 -0.000168821 -0.000188849 -0.000275792 18 1 -0.000080185 -0.000012112 -0.000089253 19 1 -0.000035962 -0.000012443 -0.000059272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925339 RMS 0.001103148 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005939990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.24421 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516264 -0.361878 1.778225 2 6 0 0.001957 0.815965 1.365825 3 6 0 0.963611 -1.629279 0.321368 4 6 0 -0.031197 -1.620766 1.232764 5 1 0 -1.333671 -0.408144 2.499659 6 1 0 -0.528289 -2.534378 1.553253 7 1 0 1.286170 -2.553195 -0.161239 8 1 0 -0.379509 1.765697 1.744633 9 16 0 -1.450610 0.360714 -0.880764 10 8 0 -0.773784 -0.765189 -1.411066 11 8 0 -2.748135 0.551851 -0.348947 12 6 0 1.684895 -0.401278 -0.067313 13 6 0 2.782101 -0.482536 -0.837528 14 1 0 3.167697 -1.415899 -1.222045 15 1 0 3.368231 0.372636 -1.140580 16 6 0 1.161588 0.889214 0.457667 17 6 0 1.714341 2.077204 0.161087 18 1 0 2.573046 2.193126 -0.483840 19 1 0 1.351339 3.016548 0.549995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.432852 2.827523 0.000000 4 C 1.455203 2.440586 1.349206 0.000000 5 H 1.091221 2.137270 3.393174 2.184472 0.000000 6 H 2.184151 3.397218 2.136004 1.088348 2.462762 7 H 3.436882 3.915657 1.091135 2.132632 4.306413 8 H 2.132230 1.091331 3.918612 3.442595 2.491199 9 S 2.909530 2.713737 3.351664 3.226142 3.468729 10 O 3.224989 3.288305 2.601254 2.876332 3.966702 11 O 3.215744 3.251647 4.357030 3.821495 3.322177 12 C 2.872745 2.523459 1.476248 2.474332 3.962466 13 C 4.211406 3.777575 2.442328 3.673734 5.299239 14 H 4.866637 4.658348 2.699195 4.037447 5.926970 15 H 4.914085 4.220238 3.453570 4.600273 5.997402 16 C 2.474731 1.474741 2.529936 2.885049 3.475513 17 C 3.679654 2.444254 3.785142 4.227337 4.575615 18 H 4.603132 3.453742 4.224858 4.926924 5.561503 19 H 4.050956 2.707208 4.667580 4.886947 4.768540 6 7 8 9 10 6 H 0.000000 7 H 2.496417 0.000000 8 H 4.306902 5.005963 0.000000 9 S 3.893157 4.061840 3.164482 0.000000 10 O 3.460850 3.000408 4.064391 1.416675 0.000000 11 O 4.250987 5.094327 3.386279 1.415251 2.600145 12 C 3.474843 2.190560 3.498671 3.327721 2.825457 13 C 4.569965 2.642501 4.660246 4.316107 3.612916 14 H 4.755375 2.441086 5.613057 4.959999 3.999304 15 H 5.557907 3.722173 4.930581 4.825854 4.303963 16 C 3.972024 3.499821 2.190773 2.982329 3.158302 17 C 5.313587 4.661311 2.643646 3.748161 4.091654 18 H 6.009769 4.928254 3.723758 4.439042 4.562088 19 H 5.945780 5.615348 2.446962 4.117213 4.760613 11 12 13 14 15 11 O 0.000000 12 C 4.543075 0.000000 13 C 5.647316 1.343017 0.000000 14 H 6.295349 2.135782 1.080604 0.000000 15 H 6.169986 2.141136 1.080142 1.801585 0.000000 16 C 4.006292 1.488228 2.487024 3.487041 2.773178 17 C 4.743473 2.489158 2.947815 4.028284 2.708365 18 H 5.570184 2.773669 2.707022 3.731437 2.092322 19 H 4.867084 3.489106 4.026896 5.107433 3.730438 16 17 18 19 16 C 0.000000 17 C 1.343435 0.000000 18 H 2.139822 1.080159 0.000000 19 H 2.137774 1.079531 1.799836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442055 0.8577026 0.8164032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087991320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705155104254E-02 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321842 -0.000152873 0.000429627 2 6 0.001221420 -0.000242967 0.001535783 3 6 0.001869298 -0.000415150 0.002114806 4 6 0.000696983 -0.000182345 0.000712622 5 1 -0.000007965 -0.000013032 -0.000015832 6 1 0.000042708 -0.000010136 0.000040665 7 1 0.000251442 -0.000018420 0.000316914 8 1 0.000145969 -0.000027336 0.000171062 9 16 -0.003175859 -0.000132160 -0.003168768 10 8 -0.002337593 0.000688421 -0.003637725 11 8 -0.000597105 0.000960946 0.000064212 12 6 0.001072166 -0.000239143 0.001130629 13 6 -0.000013996 0.000164558 -0.000257369 14 1 0.000005416 0.000023541 -0.000036577 15 1 -0.000099529 0.000013673 -0.000109609 16 6 0.000833824 -0.000220598 0.001020818 17 6 -0.000129683 -0.000173484 -0.000191564 18 1 -0.000067010 -0.000010796 -0.000071007 19 1 -0.000032330 -0.000012702 -0.000048690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637725 RMS 0.001014732 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005993035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.54738 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513855 -0.362883 1.781416 2 6 0 0.010389 0.814255 1.376291 3 6 0 0.976712 -1.631983 0.336059 4 6 0 -0.026107 -1.622151 1.238081 5 1 0 -1.334512 -0.409427 2.499052 6 1 0 -0.524438 -2.535590 1.557337 7 1 0 1.307991 -2.557741 -0.137050 8 1 0 -0.368155 1.763870 1.758199 9 16 0 -1.458960 0.360426 -0.889172 10 8 0 -0.786293 -0.761607 -1.430322 11 8 0 -2.751417 0.556899 -0.348533 12 6 0 1.691964 -0.402867 -0.059187 13 6 0 2.782397 -0.481615 -0.839336 14 1 0 3.168380 -1.414344 -1.224965 15 1 0 3.361887 0.375246 -1.150303 16 6 0 1.167215 0.887385 0.464776 17 6 0 1.713645 2.076254 0.159932 18 1 0 2.568633 2.192673 -0.489842 19 1 0 1.348691 3.015918 0.546223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.433406 2.828418 0.000000 4 C 1.455633 2.440596 1.348847 0.000000 5 H 1.091167 2.136995 3.393367 2.184644 0.000000 6 H 2.184258 3.397099 2.135761 1.088407 2.462441 7 H 3.437592 3.917184 1.091148 2.132166 4.306636 8 H 2.131864 1.091291 3.919562 3.442768 2.491170 9 S 2.923771 2.738115 3.376890 3.241741 3.476813 10 O 3.247840 3.315889 2.643075 2.904960 3.983034 11 O 3.223253 3.266317 4.377079 3.833134 3.324176 12 C 2.873162 2.523823 1.475985 2.474131 3.962851 13 C 4.212803 3.777871 2.442416 3.674803 5.300847 14 H 4.868547 4.658980 2.699550 4.039124 5.929097 15 H 4.915403 4.220065 3.453592 4.601355 5.999139 16 C 2.474411 1.474603 2.529838 2.884405 3.475434 17 C 3.679722 2.444024 3.784854 4.226978 4.576173 18 H 4.603392 3.453564 4.224254 4.926589 5.562280 19 H 4.051059 2.706915 4.667497 4.886760 4.769289 6 7 8 9 10 6 H 0.000000 7 H 2.495843 0.000000 8 H 4.306986 5.007769 0.000000 9 S 3.904567 4.091137 3.188744 0.000000 10 O 3.484492 3.047076 4.088953 1.415727 0.000000 11 O 4.260899 5.120986 3.402211 1.414686 2.602006 12 C 3.474780 2.190201 3.498818 3.346613 2.854902 13 C 4.571434 2.641473 4.659974 4.324422 3.628113 14 H 4.757657 2.439664 5.613144 4.967378 4.013437 15 H 5.559478 3.721234 4.929591 4.827937 4.310248 16 C 3.971415 3.500130 2.190554 3.001276 3.182258 17 C 5.313273 4.661187 2.643091 3.756343 4.102689 18 H 6.009535 4.927486 3.723209 4.442759 4.568130 19 H 5.945604 5.615532 2.446236 4.122488 4.768080 11 12 13 14 15 11 O 0.000000 12 C 4.555053 0.000000 13 C 5.651769 1.343084 0.000000 14 H 6.300629 2.135867 1.080591 0.000000 15 H 6.168332 2.141176 1.080148 1.801569 0.000000 16 C 4.015765 1.488170 2.486701 3.486810 2.772607 17 C 4.743813 2.488880 2.946771 4.027216 2.706815 18 H 5.567645 2.773237 2.705486 3.729702 2.090096 19 H 4.863975 3.488904 4.025919 5.106427 3.728848 16 17 18 19 16 C 0.000000 17 C 1.343475 0.000000 18 H 2.139871 1.080169 0.000000 19 H 2.137807 1.079528 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367577 0.8515115 0.8128328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6411665469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760503766327E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353778 -0.000155295 0.000427975 2 6 0.001062764 -0.000223529 0.001316854 3 6 0.001686678 -0.000359026 0.001893716 4 6 0.000719891 -0.000175395 0.000722808 5 1 0.000000173 -0.000013045 -0.000008701 6 1 0.000050855 -0.000011434 0.000048606 7 1 0.000221852 -0.000012322 0.000281293 8 1 0.000122456 -0.000024502 0.000143625 9 16 -0.002941904 -0.000079239 -0.002937786 10 8 -0.002228182 0.000628388 -0.003366548 11 8 -0.000545698 0.000864875 0.000063406 12 6 0.000977896 -0.000210575 0.001014526 13 6 0.000014403 0.000120117 -0.000179794 14 1 0.000006979 0.000017923 -0.000026709 15 1 -0.000086179 0.000007509 -0.000091656 16 6 0.000753827 -0.000193642 0.000906353 17 6 -0.000087647 -0.000158562 -0.000114871 18 1 -0.000054120 -0.000009548 -0.000054583 19 1 -0.000027821 -0.000012698 -0.000038515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366548 RMS 0.000933374 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005961237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.85055 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510974 -0.363991 1.784887 2 6 0 0.018389 0.812524 1.386087 3 6 0 0.989621 -1.634545 0.350441 4 6 0 -0.020373 -1.623599 1.243952 5 1 0 -1.334628 -0.410794 2.498985 6 1 0 -0.519441 -2.536960 1.562457 7 1 0 1.329100 -2.561924 -0.113607 8 1 0 -0.357785 1.762001 1.770558 9 16 0 -1.467428 0.360270 -0.897706 10 8 0 -0.799322 -0.758060 -1.449823 11 8 0 -2.754718 0.561867 -0.348080 12 6 0 1.699005 -0.404390 -0.051220 13 6 0 2.782924 -0.480917 -0.840705 14 1 0 3.169290 -1.413104 -1.227231 15 1 0 3.356032 0.377456 -1.159256 16 6 0 1.172765 0.885627 0.471666 17 6 0 1.713215 2.075298 0.159248 18 1 0 2.564845 2.192228 -0.494839 19 1 0 1.346253 3.015206 0.543032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.433871 2.829135 0.000000 4 C 1.455992 2.440574 1.348544 0.000000 5 H 1.091115 2.136751 3.393515 2.184781 0.000000 6 H 2.184340 3.396971 2.135558 1.088459 2.462153 7 H 3.438177 3.918411 1.091154 2.131783 4.306790 8 H 2.131553 1.091252 3.920302 3.442884 2.491158 9 S 2.938650 2.761864 3.402095 3.258282 3.485640 10 O 3.271359 3.343318 2.685050 2.934679 4.000030 11 O 3.231277 3.280287 4.396844 3.845448 3.326936 12 C 2.873487 2.524124 1.475750 2.473904 3.963145 13 C 4.213926 3.778128 2.442462 3.675594 5.302140 14 H 4.870096 4.659510 2.699823 4.040421 5.930817 15 H 4.916447 4.219942 3.453582 4.602145 6.000529 16 C 2.474080 1.474480 2.529725 2.883785 3.475305 17 C 3.679653 2.443801 3.784585 4.226553 4.576502 18 H 4.603485 3.453390 4.223745 4.926183 5.562787 19 H 4.050984 2.706616 4.667383 4.886458 4.769733 6 7 8 9 10 6 H 0.000000 7 H 2.495380 0.000000 8 H 4.307030 5.009190 0.000000 9 S 3.917272 4.120024 3.211821 0.000000 10 O 3.509509 3.093473 4.112971 1.414872 0.000000 11 O 4.271925 5.146904 3.416759 1.414159 2.603771 12 C 3.474668 2.189903 3.498930 3.365641 2.884928 13 C 4.572540 2.640619 4.659767 4.333167 3.644217 14 H 4.759428 2.438492 5.613225 4.975199 4.028463 15 H 5.560650 3.720455 4.928814 4.830577 4.317498 16 C 3.970830 3.500370 2.190373 3.020231 3.206705 17 C 5.312878 4.661097 2.642634 3.764965 4.114593 18 H 6.009202 4.926902 3.722752 4.447202 4.575349 19 H 5.945300 5.615679 2.445626 4.128101 4.776244 11 12 13 14 15 11 O 0.000000 12 C 4.566994 0.000000 13 C 5.656462 1.343140 0.000000 14 H 6.306132 2.135941 1.080580 0.000000 15 H 6.167113 2.141206 1.080153 1.801554 0.000000 16 C 4.025162 1.488114 2.486438 3.486622 2.772147 17 C 4.744500 2.488644 2.945916 4.026342 2.705544 18 H 5.565732 2.772887 2.704235 3.728293 2.088259 19 H 4.861165 3.488725 4.025124 5.105607 3.727562 16 17 18 19 16 C 0.000000 17 C 1.343506 0.000000 18 H 2.139913 1.080175 0.000000 19 H 2.137826 1.079527 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294051 0.8452842 0.8091262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1718804597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811072886813E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 0.000378723 -0.000156829 0.000427725 2 6 0.000920149 -0.000203432 0.001121577 3 6 0.001519352 -0.000309804 0.001688889 4 6 0.000733256 -0.000168923 0.000729115 5 1 0.000007132 -0.000013146 -0.000001970 6 1 0.000057323 -0.000012379 0.000055363 7 1 0.000195362 -0.000007824 0.000248046 8 1 0.000101226 -0.000021419 0.000118869 9 16 -0.002726201 -0.000033966 -0.002726907 10 8 -0.002122244 0.000572931 -0.003108847 11 8 -0.000497846 0.000775057 0.000062974 12 6 0.000886389 -0.000185019 0.000905502 13 6 0.000044180 0.000084274 -0.000110404 14 1 0.000009244 0.000013316 -0.000017633 15 1 -0.000073435 0.000002793 -0.000075461 16 6 0.000676869 -0.000170637 0.000799448 17 6 -0.000044819 -0.000144166 -0.000047072 18 1 -0.000041858 -0.000008407 -0.000040112 19 1 -0.000022801 -0.000012421 -0.000029101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108847 RMS 0.000858711 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005848576 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.15372 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507614 -0.365203 1.788670 2 6 0 0.025940 0.810786 1.395198 3 6 0 1.002309 -1.636970 0.364464 4 6 0 -0.014000 -1.625115 1.250386 5 1 0 -1.333997 -0.412257 2.499514 6 1 0 -0.513308 -2.538487 1.568643 7 1 0 1.349447 -2.565755 -0.091022 8 1 0 -0.348449 1.760122 1.781646 9 16 0 -1.476017 0.360246 -0.906376 10 8 0 -0.812867 -0.754557 -1.469518 11 8 0 -2.758035 0.566738 -0.347579 12 6 0 1.705981 -0.405845 -0.043456 13 6 0 2.783725 -0.480420 -0.841611 14 1 0 3.170514 -1.412150 -1.228791 15 1 0 3.350732 0.379301 -1.167376 16 6 0 1.178207 0.883940 0.478302 17 6 0 1.713103 2.074335 0.159057 18 1 0 2.561763 2.191780 -0.498793 19 1 0 1.344124 3.014416 0.540473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.434260 2.829703 0.000000 4 C 1.456291 2.440529 1.348288 0.000000 5 H 1.091064 2.136534 3.393624 2.184889 0.000000 6 H 2.184402 3.396838 2.135387 1.088507 2.461891 7 H 3.438655 3.919382 1.091153 2.131470 4.306890 8 H 2.131288 1.091214 3.920866 3.442953 2.491158 9 S 2.954209 2.784978 3.427245 3.275786 3.495285 10 O 3.295538 3.370533 2.727088 2.965457 4.017706 11 O 3.239825 3.293531 4.416279 3.858425 3.330504 12 C 2.873733 2.524372 1.475541 2.473657 3.963357 13 C 4.214804 3.778347 2.442472 3.676145 5.303150 14 H 4.871324 4.659947 2.700022 4.041386 5.932172 15 H 4.917249 4.219859 3.453545 4.602681 6.001611 16 C 2.473745 1.474371 2.529602 2.883197 3.475139 17 C 3.679479 2.443587 3.784337 4.226087 4.576647 18 H 4.603447 3.453222 4.223321 4.925735 5.563074 19 H 4.050772 2.706316 4.667249 4.886074 4.769933 6 7 8 9 10 6 H 0.000000 7 H 2.495013 0.000000 8 H 4.307040 5.010285 0.000000 9 S 3.931308 4.148437 3.233655 0.000000 10 O 3.535897 3.139473 4.136347 1.414102 0.000000 11 O 4.284056 5.172015 3.429850 1.413670 2.605426 12 C 3.474517 2.189656 3.499013 3.384765 2.915450 13 C 4.573335 2.639917 4.659616 4.342386 3.661269 14 H 4.760758 2.437541 5.613301 4.983532 4.044465 15 H 5.561483 3.719817 4.928219 4.833839 4.325793 16 C 3.970274 3.500550 2.190224 3.039160 3.231571 17 C 5.312435 4.661032 2.642257 3.774087 4.127397 18 H 6.008809 4.926472 3.722373 4.452449 4.583813 19 H 5.944908 5.615793 2.445111 4.134149 4.785169 11 12 13 14 15 11 O 0.000000 12 C 4.578848 0.000000 13 C 5.661423 1.343185 0.000000 14 H 6.311911 2.136007 1.080572 0.000000 15 H 6.166380 2.141228 1.080157 1.801540 0.000000 16 C 4.034439 1.488059 2.486229 3.486471 2.771783 17 C 4.745587 2.488444 2.945223 4.025636 2.704514 18 H 5.564519 2.772607 2.703228 3.727169 2.086757 19 H 4.858752 3.488567 4.024486 5.104947 3.726534 16 17 18 19 16 C 0.000000 17 C 1.343530 0.000000 18 H 2.139951 1.080178 0.000000 19 H 2.137832 1.079526 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221614 0.8390266 0.8052766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012886834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857289917383E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396657 -0.000157158 0.000427428 2 6 0.000793566 -0.000183671 0.000949906 3 6 0.001366100 -0.000266706 0.001500220 4 6 0.000736787 -0.000162421 0.000729954 5 1 0.000012926 -0.000013258 0.000004198 6 1 0.000062135 -0.000012917 0.000060706 7 1 0.000171748 -0.000004660 0.000217311 8 1 0.000082486 -0.000018386 0.000096974 9 16 -0.002528439 0.000003582 -0.002535359 10 8 -0.002016985 0.000521152 -0.002862344 11 8 -0.000453094 0.000692120 0.000062633 12 6 0.000799181 -0.000162257 0.000804726 13 6 0.000073429 0.000056220 -0.000050199 14 1 0.000011804 0.000009664 -0.000009646 15 1 -0.000061467 -0.000000610 -0.000061074 16 6 0.000604585 -0.000151052 0.000701682 17 6 -0.000003257 -0.000130362 0.000011182 18 1 -0.000030561 -0.000007380 -0.000027634 19 1 -0.000017600 -0.000011900 -0.000020664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862344 RMS 0.000790249 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005667695 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.45688 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503783 -0.366514 1.792786 2 6 0 0.033039 0.809052 1.403629 3 6 0 1.014746 -1.639262 0.378083 4 6 0 -0.007012 -1.626698 1.257373 5 1 0 -1.332614 -0.413821 2.500680 6 1 0 -0.506078 -2.540165 1.575886 7 1 0 1.368989 -2.569250 -0.069392 8 1 0 -0.340160 1.758257 1.791442 9 16 0 -1.484732 0.360352 -0.915198 10 8 0 -0.826905 -0.751112 -1.489334 11 8 0 -2.761360 0.571498 -0.347028 12 6 0 1.712863 -0.407232 -0.035926 13 6 0 2.784830 -0.480098 -0.842042 14 1 0 3.172114 -1.411446 -1.229626 15 1 0 3.346043 0.380821 -1.174620 16 6 0 1.183521 0.882323 0.484661 17 6 0 1.713350 2.073365 0.159364 18 1 0 2.559442 2.191320 -0.501695 19 1 0 1.342387 3.013558 0.538577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.434584 2.830147 0.000000 4 C 1.456541 2.440466 1.348072 0.000000 5 H 1.091015 2.136339 3.393703 2.184972 0.000000 6 H 2.184446 3.396700 2.135243 1.088549 2.461655 7 H 3.439045 3.920138 1.091146 2.131218 4.306949 8 H 2.131063 1.091177 3.921287 3.442984 2.491166 9 S 2.970484 2.807475 3.452307 3.294251 3.505810 10 O 3.320337 3.397477 2.769067 2.997212 4.036052 11 O 3.248897 3.306040 4.435338 3.872029 3.334908 12 C 2.873911 2.524574 1.475354 2.473396 3.963501 13 C 4.215471 3.778532 2.442450 3.676495 5.303916 14 H 4.872276 4.660304 2.700160 4.042071 5.933213 15 H 4.917841 4.219804 3.453485 4.603009 6.002425 16 C 2.473414 1.474272 2.529473 2.882644 3.474946 17 C 3.679233 2.443384 3.784109 4.225604 4.576652 18 H 4.603315 3.453062 4.222967 4.925268 5.563193 19 H 4.050466 2.706022 4.667102 4.885644 4.769948 6 7 8 9 10 6 H 0.000000 7 H 2.494727 0.000000 8 H 4.307020 5.011109 0.000000 9 S 3.946677 4.176324 3.254241 0.000000 10 O 3.563596 3.184935 4.159008 1.413408 0.000000 11 O 4.297248 5.196265 3.441462 1.413216 2.606968 12 C 3.474340 2.189450 3.499074 3.403956 2.946365 13 C 4.573874 2.639346 4.659510 4.352110 3.679275 14 H 4.761722 2.436783 5.613371 4.992429 4.061482 15 H 5.562038 3.719299 4.927773 4.837779 4.335183 16 C 3.969752 3.500675 2.190101 3.058043 3.256774 17 C 5.311972 4.660986 2.641945 3.783758 4.141108 18 H 6.008386 4.926164 3.722058 4.458562 4.593548 19 H 5.944465 5.615877 2.444671 4.140720 4.794892 11 12 13 14 15 11 O 0.000000 12 C 4.590574 0.000000 13 C 5.666667 1.343222 0.000000 14 H 6.318003 2.136066 1.080564 0.000000 15 H 6.166169 2.141244 1.080161 1.801526 0.000000 16 C 4.043563 1.488007 2.486066 3.486353 2.771501 17 C 4.747112 2.488272 2.944666 4.025071 2.703684 18 H 5.564053 2.772383 2.702427 3.726281 2.085540 19 H 4.856820 3.488425 4.023976 5.104419 3.725719 16 17 18 19 16 C 0.000000 17 C 1.343547 0.000000 18 H 2.139984 1.080178 0.000000 19 H 2.137828 1.079527 1.799851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150410 0.8327474 0.8012794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2299358567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000037 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899548928351E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407843 -0.000155916 0.000425833 2 6 0.000682801 -0.000164995 0.000801439 3 6 0.001225935 -0.000229123 0.001327700 4 6 0.000730762 -0.000155489 0.000724089 5 1 0.000017598 -0.000013308 0.000009650 6 1 0.000065347 -0.000013021 0.000064483 7 1 0.000150771 -0.000002553 0.000189203 8 1 0.000066338 -0.000015639 0.000078016 9 16 -0.002347825 0.000033926 -0.002361879 10 8 -0.001910721 0.000472210 -0.002625675 11 8 -0.000411053 0.000616229 0.000062073 12 6 0.000717462 -0.000142066 0.000712795 13 6 0.000100510 0.000034975 0.000000378 14 1 0.000014329 0.000006864 -0.000002890 15 1 -0.000050438 -0.000002906 -0.000048511 16 6 0.000538155 -0.000134307 0.000613952 17 6 0.000035194 -0.000117231 0.000059749 18 1 -0.000020493 -0.000006465 -0.000017104 19 1 -0.000012515 -0.000011186 -0.000013300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625675 RMS 0.000727447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005442942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.76004 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499495 -0.367920 1.797246 2 6 0 0.039701 0.807330 1.411408 3 6 0 1.026906 -1.641425 0.391259 4 6 0 0.000549 -1.628344 1.264886 5 1 0 -1.330490 -0.415489 2.502505 6 1 0 -0.497821 -2.541977 1.584139 7 1 0 1.387699 -2.572426 -0.048790 8 1 0 -0.332892 1.756424 1.799975 9 16 0 -1.493580 0.360582 -0.924190 10 8 0 -0.841394 -0.747744 -1.509185 11 8 0 -2.764688 0.576136 -0.346424 12 6 0 1.719629 -0.408551 -0.028654 13 6 0 2.786259 -0.479922 -0.842001 14 1 0 3.174131 -1.410951 -1.229746 15 1 0 3.341999 0.382058 -1.180966 16 6 0 1.188696 0.880775 0.490737 17 6 0 1.713983 2.072391 0.160167 18 1 0 2.557911 2.190844 -0.503564 19 1 0 1.341105 3.012642 0.537352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.434854 2.830491 0.000000 4 C 1.456749 2.440390 1.347889 0.000000 5 H 1.090965 2.136165 3.393759 2.185036 0.000000 6 H 2.184478 3.396560 2.135123 1.088587 2.461440 7 H 3.439360 3.920718 1.091136 2.131015 4.306976 8 H 2.130869 1.091142 3.921595 3.442987 2.491176 9 S 2.987497 2.829408 3.477253 3.313654 3.517261 10 O 3.345691 3.424097 2.810853 3.029817 4.055029 11 O 3.258476 3.317833 4.453980 3.886205 3.340156 12 C 2.874034 2.524738 1.475185 2.473131 3.963589 13 C 4.215964 3.778684 2.442405 3.676687 5.304479 14 H 4.872999 4.660592 2.700250 4.042533 5.933991 15 H 4.918261 4.219767 3.453409 4.603173 6.003015 16 C 2.473094 1.474184 2.529341 2.882130 3.474738 17 C 3.678944 2.443196 3.783901 4.225127 4.576561 18 H 4.603121 3.452913 4.222673 4.924805 5.563189 19 H 4.050104 2.705740 4.666948 4.885197 4.769835 6 7 8 9 10 6 H 0.000000 7 H 2.494508 0.000000 8 H 4.306976 5.011718 0.000000 9 S 3.963345 4.203645 3.273629 0.000000 10 O 3.592488 3.229717 4.180905 1.412782 0.000000 11 O 4.311426 5.219612 3.451628 1.412796 2.608396 12 C 3.474146 2.189278 3.499120 3.423195 2.977559 13 C 4.574211 2.638887 4.659440 4.362365 3.698206 14 H 4.762395 2.436190 5.613438 5.001922 4.079506 15 H 5.562374 3.718882 4.927445 4.842439 4.345682 16 C 3.969269 3.500756 2.189999 3.076886 3.282229 17 C 5.311513 4.660949 2.641685 3.794019 4.155701 18 H 6.007961 4.925947 3.721793 4.465575 4.604546 19 H 5.944006 5.615935 2.444292 4.147887 4.805426 11 12 13 14 15 11 O 0.000000 12 C 4.602139 0.000000 13 C 5.672201 1.343253 0.000000 14 H 6.324424 2.136119 1.080558 0.000000 15 H 6.166502 2.141254 1.080164 1.801511 0.000000 16 C 4.052516 1.487958 2.485940 3.486262 2.771286 17 C 4.749095 2.488123 2.944218 4.024619 2.703016 18 H 5.564353 2.772202 2.701791 3.725586 2.084556 19 H 4.855425 3.488295 4.023567 5.103998 3.725073 16 17 18 19 16 C 0.000000 17 C 1.343559 0.000000 18 H 2.140015 1.080177 0.000000 19 H 2.137817 1.079528 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080568 0.8264573 0.7971327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7584900917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938207178461E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 0.000412771 -0.000152845 0.000422022 2 6 0.000587382 -0.000147885 0.000675318 3 6 0.001098060 -0.000196502 0.001171217 4 6 0.000715883 -0.000147861 0.000710837 5 1 0.000021228 -0.000013241 0.000014291 6 1 0.000067059 -0.000012704 0.000066626 7 1 0.000132210 -0.000001251 0.000163801 8 1 0.000052809 -0.000013337 0.000061997 9 16 -0.002183330 0.000058014 -0.002204875 10 8 -0.001802777 0.000425318 -0.002398455 11 8 -0.000371401 0.000547237 0.000060992 12 6 0.000642117 -0.000124202 0.000629950 13 6 0.000124107 0.000019453 0.000041368 14 1 0.000016572 0.000004797 0.000002591 15 1 -0.000040487 -0.000004302 -0.000037730 16 6 0.000478306 -0.000119828 0.000536594 17 6 0.000069122 -0.000104872 0.000098931 18 1 -0.000011853 -0.000005650 -0.000008445 19 1 -0.000007777 -0.000010339 -0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398455 RMS 0.000669780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005201456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.06320 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494772 -0.369412 1.802053 2 6 0 0.045958 0.805625 1.418584 3 6 0 1.038769 -1.643465 0.403963 4 6 0 0.008626 -1.630042 1.272877 5 1 0 -1.327648 -0.417257 2.504996 6 1 0 -0.488633 -2.543906 1.593319 7 1 0 1.405565 -2.575304 -0.029265 8 1 0 -0.326574 1.754634 1.807325 9 16 0 -1.502571 0.360931 -0.933373 10 8 0 -0.856282 -0.744474 -1.528975 11 8 0 -2.768008 0.580646 -0.345765 12 6 0 1.726266 -0.409802 -0.021649 13 6 0 2.788020 -0.479864 -0.841506 14 1 0 3.176583 -1.410624 -1.229187 15 1 0 3.338619 0.383059 -1.186420 16 6 0 1.193734 0.879294 0.496539 17 6 0 1.715016 2.071416 0.161450 18 1 0 2.557165 2.190349 -0.504447 19 1 0 1.340317 3.011682 0.536794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.435080 2.830754 0.000000 4 C 1.456923 2.440307 1.347734 0.000000 5 H 1.090917 2.136007 3.393796 2.185084 0.000000 6 H 2.184498 3.396421 2.135022 1.088621 2.461247 7 H 3.439617 3.921157 1.091123 2.130852 4.306982 8 H 2.130701 1.091108 3.921818 3.442967 2.491185 9 S 3.005265 2.850859 3.502067 3.333951 3.529668 10 O 3.371514 3.450355 2.852306 3.063114 4.074577 11 O 3.268537 3.328956 4.472171 3.900877 3.346234 12 C 2.874114 2.524870 1.475033 2.472867 3.963633 13 C 4.216317 3.778808 2.442343 3.676759 5.304877 14 H 4.873540 4.660822 2.700304 4.042824 5.934560 15 H 4.918543 4.219742 3.453321 4.603213 6.003424 16 C 2.472789 1.474104 2.529208 2.881657 3.474523 17 C 3.678639 2.443024 3.783710 4.224669 4.576408 18 H 4.602894 3.452777 4.222424 4.924360 5.563104 19 H 4.049720 2.705477 4.666794 4.884754 4.769642 6 7 8 9 10 6 H 0.000000 7 H 2.494344 0.000000 8 H 4.306913 5.012158 0.000000 9 S 3.981246 4.230383 3.291930 0.000000 10 O 3.622408 3.273685 4.202026 1.412215 0.000000 11 O 4.326479 5.242033 3.460440 1.412406 2.609718 12 C 3.473946 2.189133 3.499154 3.442478 3.008918 13 C 4.574396 2.638520 4.659397 4.373162 3.718006 14 H 4.762843 2.435733 5.613499 5.012025 4.098491 15 H 5.562547 3.718550 4.927206 4.847849 4.357277 16 C 3.968826 3.500798 2.189912 3.095709 3.307854 17 C 5.311075 4.660916 2.641467 3.804900 4.171133 18 H 6.007552 4.925792 3.721570 4.473500 4.616759 19 H 5.943556 5.615968 2.443961 4.155706 4.816758 11 12 13 14 15 11 O 0.000000 12 C 4.613517 0.000000 13 C 5.678018 1.343278 0.000000 14 H 6.331174 2.136167 1.080552 0.000000 15 H 6.167385 2.141261 1.080167 1.801495 0.000000 16 C 4.061289 1.487911 2.485845 3.486193 2.771124 17 C 4.751544 2.487991 2.943856 4.024258 2.702478 18 H 5.565411 2.772052 2.701285 3.725042 2.083760 19 H 4.854605 3.488176 4.023239 5.103661 3.724558 16 17 18 19 16 C 0.000000 17 C 1.343568 0.000000 18 H 2.140043 1.080175 0.000000 19 H 2.137800 1.079529 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012197 0.8201682 0.7928366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2876575354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973585372935E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412100 -0.000147869 0.000415445 2 6 0.000506622 -0.000132579 0.000570298 3 6 0.000981823 -0.000168305 0.001030504 4 6 0.000693207 -0.000139430 0.000690127 5 1 0.000023906 -0.000013021 0.000018058 6 1 0.000067394 -0.000012013 0.000067173 7 1 0.000115833 -0.000000523 0.000141119 8 1 0.000041802 -0.000011542 0.000048818 9 16 -0.002033694 0.000076870 -0.002062617 10 8 -0.001693388 0.000379955 -0.002181099 11 8 -0.000333932 0.000484791 0.000059155 12 6 0.000573643 -0.000108428 0.000556098 13 6 0.000143350 0.000008612 0.000073247 14 1 0.000018355 0.000003331 0.000006829 15 1 -0.000031710 -0.000005009 -0.000028646 16 6 0.000425397 -0.000107119 0.000469505 17 6 0.000097580 -0.000093376 0.000129329 18 1 -0.000004731 -0.000004925 -0.000001519 19 1 -0.000003557 -0.000009419 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181099 RMS 0.000616780 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004969384 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.36637 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489644 -0.370977 1.807198 2 6 0 0.051862 0.803942 1.425228 3 6 0 1.050322 -1.645385 0.416180 4 6 0 0.017152 -1.631781 1.281284 5 1 0 -1.324127 -0.419118 2.508138 6 1 0 -0.478634 -2.545924 1.603309 7 1 0 1.422591 -2.577905 -0.010833 8 1 0 -0.321102 1.752889 1.813618 9 16 0 -1.511715 0.361390 -0.942772 10 8 0 -0.871509 -0.741331 -1.548610 11 8 0 -2.771314 0.585021 -0.345054 12 6 0 1.732770 -0.410987 -0.014911 13 6 0 2.790109 -0.479895 -0.840586 14 1 0 3.179464 -1.410426 -1.228007 15 1 0 3.335900 0.383865 -1.191007 16 6 0 1.198647 0.877876 0.502090 17 6 0 1.716447 2.070446 0.163189 18 1 0 2.557172 2.189841 -0.504417 19 1 0 1.340043 3.010690 0.536883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.435270 2.830955 0.000000 4 C 1.457069 2.440219 1.347602 0.000000 5 H 1.090869 2.135864 3.393822 2.185120 0.000000 6 H 2.184510 3.396284 2.134936 1.088652 2.461072 7 H 3.439827 3.921487 1.091108 2.130722 4.306975 8 H 2.130553 1.091077 3.921977 3.442932 2.491190 9 S 3.023794 2.871942 3.526746 3.355084 3.543044 10 O 3.397709 3.476233 2.893294 3.096920 4.094617 11 O 3.279045 3.339483 4.489888 3.915957 3.353110 12 C 2.874162 2.524977 1.474894 2.472611 3.963642 13 C 4.216563 3.778909 2.442271 3.676747 5.305147 14 H 4.873938 4.661006 2.700334 4.042989 5.934964 15 H 4.918720 4.219723 3.453227 4.603166 6.003691 16 C 2.472503 1.474031 2.529077 2.881224 3.474307 17 C 3.678335 2.442871 3.783534 4.224242 4.576221 18 H 4.602655 3.452655 4.222210 4.923943 5.562969 19 H 4.049337 2.705237 4.666642 4.884333 4.769406 6 7 8 9 10 6 H 0.000000 7 H 2.494220 0.000000 8 H 4.306836 5.012470 0.000000 9 S 4.000283 4.256539 3.309307 0.000000 10 O 3.653150 3.316724 4.222399 1.411700 0.000000 11 O 4.342271 5.263520 3.468042 1.412044 2.610942 12 C 3.473745 2.189009 3.499181 3.461817 3.040334 13 C 4.574471 2.638227 4.659373 4.384506 3.738595 14 H 4.763128 2.435390 5.613555 5.022733 4.118356 15 H 5.562602 3.718285 4.927033 4.854018 4.369924 16 C 3.968421 3.500809 2.189838 3.114554 3.333579 17 C 5.310669 4.660880 2.641280 3.816419 4.187346 18 H 6.007171 4.925678 3.721380 4.482324 4.630114 19 H 5.943132 5.615978 2.443669 4.164216 4.828861 11 12 13 14 15 11 O 0.000000 12 C 4.624695 0.000000 13 C 5.684103 1.343299 0.000000 14 H 6.338231 2.136212 1.080546 0.000000 15 H 6.168805 2.141265 1.080169 1.801477 0.000000 16 C 4.069890 1.487866 2.485774 3.486143 2.771006 17 C 4.754450 2.487870 2.943562 4.023967 2.702042 18 H 5.567190 2.771924 2.700882 3.724614 2.083116 19 H 4.854373 3.488064 4.022972 5.103388 3.724146 16 17 18 19 16 C 0.000000 17 C 1.343575 0.000000 18 H 2.140069 1.080172 0.000000 19 H 2.137779 1.079530 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945370 0.8138917 0.7883931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8181059391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100597071583E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406593 -0.000141111 0.000405976 2 6 0.000439541 -0.000119082 0.000484700 3 6 0.000876547 -0.000144016 0.000904991 4 6 0.000664053 -0.000130225 0.000662504 5 1 0.000025743 -0.000012636 0.000020952 6 1 0.000066506 -0.000011034 0.000066255 7 1 0.000101425 -0.000000177 0.000121106 8 1 0.000033152 -0.000010225 0.000038321 9 16 -0.001897604 0.000091457 -0.001933371 10 8 -0.001583431 0.000335829 -0.001974582 11 8 -0.000298498 0.000428441 0.000056403 12 6 0.000512269 -0.000094507 0.000490956 13 6 0.000157752 0.000001488 0.000096783 14 1 0.000019592 0.000002342 0.000009909 15 1 -0.000024145 -0.000005210 -0.000021131 16 6 0.000379457 -0.000095787 0.000412287 17 6 0.000120119 -0.000082786 0.000151729 18 1 0.000000876 -0.000004284 0.000003817 19 1 0.000000055 -0.000008477 0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974582 RMS 0.000568051 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004771616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.66954 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484140 -0.372604 1.812667 2 6 0 0.057477 0.802283 1.431431 3 6 0 1.061560 -1.647193 0.427907 4 6 0 0.026050 -1.633543 1.290032 5 1 0 -1.319970 -0.421060 2.511905 6 1 0 -0.467960 -2.548005 1.613970 7 1 0 1.438796 -2.580254 0.006512 8 1 0 -0.316337 1.751187 1.819020 9 16 0 -1.521024 0.361953 -0.952412 10 8 0 -0.887015 -0.738343 -1.568001 11 8 0 -2.774595 0.589257 -0.344294 12 6 0 1.739146 -0.412108 -0.008427 13 6 0 2.792512 -0.479990 -0.839278 14 1 0 3.182746 -1.410318 -1.226282 15 1 0 3.333823 0.384517 -1.194774 16 6 0 1.203457 0.876519 0.507424 17 6 0 1.718262 2.069486 0.165354 18 1 0 2.557873 2.189324 -0.503566 19 1 0 1.340280 3.009678 0.537588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.435432 2.831108 0.000000 4 C 1.457192 2.440129 1.347489 0.000000 5 H 1.090822 2.135732 3.393838 2.185146 0.000000 6 H 2.184516 3.396149 2.134863 1.088679 2.460915 7 H 3.440000 3.921733 1.091093 2.130618 4.306960 8 H 2.130420 1.091046 3.922089 3.442885 2.491190 9 S 3.043085 2.892795 3.551294 3.376981 3.557390 10 O 3.424177 3.501740 2.933701 3.131042 4.115064 11 O 3.289961 3.349508 4.507115 3.931345 3.360736 12 C 2.874186 2.525064 1.474769 2.472366 3.963628 13 C 4.216728 3.778990 2.442195 3.676677 5.305320 14 H 4.874230 4.661153 2.700348 4.043067 5.935245 15 H 4.918819 4.219707 3.453131 4.603063 6.003850 16 C 2.472237 1.473965 2.528948 2.880829 3.474096 17 C 3.678046 2.442737 3.783371 4.223850 4.576022 18 H 4.602419 3.452547 4.222020 4.923559 5.562809 19 H 4.048972 2.705021 4.666494 4.883941 4.769154 6 7 8 9 10 6 H 0.000000 7 H 2.494129 0.000000 8 H 4.306749 5.012689 0.000000 9 S 4.020338 4.282132 3.325970 0.000000 10 O 3.684484 3.358738 4.242092 1.411230 0.000000 11 O 4.358644 5.284082 3.474628 1.411706 2.612075 12 C 3.473549 2.188901 3.499202 3.481233 3.071713 13 C 4.574472 2.637995 4.659360 4.396392 3.759880 14 H 4.763299 2.435137 5.613605 5.034024 4.138994 15 H 5.562579 3.718075 4.926906 4.860945 4.383558 16 C 3.968053 3.500796 2.189772 3.133480 3.359351 17 C 5.310299 4.660838 2.641120 3.828582 4.204270 18 H 6.006822 4.925585 3.721216 4.492009 4.644514 19 H 5.942741 5.615967 2.443409 4.173441 4.841695 11 12 13 14 15 11 O 0.000000 12 C 4.635665 0.000000 13 C 5.690428 1.343318 0.000000 14 H 6.345558 2.136253 1.080539 0.000000 15 H 6.170737 2.141267 1.080170 1.801458 0.000000 16 C 4.078338 1.487825 2.485723 3.486108 2.770921 17 C 4.757791 2.487759 2.943319 4.023730 2.701686 18 H 5.569631 2.771809 2.700555 3.724274 2.082594 19 H 4.854725 3.487957 4.022751 5.103164 3.723810 16 17 18 19 16 C 0.000000 17 C 1.343579 0.000000 18 H 2.140093 1.080168 0.000000 19 H 2.137755 1.079532 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880123 0.8076388 0.7838056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3504068295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103562164473E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397128 -0.000132845 0.000393897 2 6 0.000384946 -0.000107230 0.000416538 3 6 0.000781582 -0.000123121 0.000793856 4 6 0.000629816 -0.000120405 0.000628961 5 1 0.000026855 -0.000012096 0.000023028 6 1 0.000064561 -0.000009871 0.000064069 7 1 0.000088767 -0.000000065 0.000103621 8 1 0.000026613 -0.000009295 0.000030278 9 16 -0.001773754 0.000102545 -0.001815516 10 8 -0.001474199 0.000292886 -0.001780140 11 8 -0.000264975 0.000377712 0.000052670 12 6 0.000457856 -0.000082208 0.000434007 13 6 0.000167271 -0.000002765 0.000112996 14 1 0.000020250 0.000001713 0.000011958 15 1 -0.000017777 -0.000005059 -0.000015022 16 6 0.000340211 -0.000085517 0.000364247 17 6 0.000136770 -0.000073112 0.000167102 18 1 0.000005057 -0.000003712 0.000007741 19 1 0.000003021 -0.000007556 0.000005708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815516 RMS 0.000523278 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.97272 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478294 -0.374275 1.818444 2 6 0 0.062879 0.800649 1.437295 3 6 0 1.072481 -1.648890 0.439146 4 6 0 0.035243 -1.635312 1.299041 5 1 0 -1.315229 -0.423067 2.516263 6 1 0 -0.456756 -2.550117 1.625145 7 1 0 1.454205 -2.582371 0.022795 8 1 0 -0.312118 1.749526 1.823724 9 16 0 -1.530510 0.362613 -0.962319 10 8 0 -0.902742 -0.735543 -1.587069 11 8 0 -2.777841 0.593353 -0.343493 12 6 0 1.745401 -0.413164 -0.002178 13 6 0 2.795205 -0.480124 -0.837627 14 1 0 3.186385 -1.410269 -1.224098 15 1 0 3.332354 0.385052 -1.197778 16 6 0 1.208193 0.875221 0.512586 17 6 0 1.720436 2.068543 0.167909 18 1 0 2.559190 2.188809 -0.502002 19 1 0 1.341013 3.008658 0.538872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435571 2.831226 0.000000 4 C 1.457297 2.440038 1.347392 0.000000 5 H 1.090776 2.135611 3.393849 2.185164 0.000000 6 H 2.184517 3.396019 2.134800 1.088704 2.460774 7 H 3.440144 3.921915 1.091076 2.130534 4.306940 8 H 2.130298 1.091016 3.922168 3.442830 2.491184 9 S 3.063137 2.913574 3.575726 3.399565 3.572698 10 O 3.450824 3.526909 2.973425 3.165285 4.135833 11 O 3.301241 3.359147 4.523843 3.946937 3.369057 12 C 2.874195 2.525135 1.474655 2.472136 3.963596 13 C 4.216836 3.779054 2.442118 3.676574 5.305421 14 H 4.874445 4.661272 2.700354 4.043089 5.935435 15 H 4.918863 4.219692 3.453038 4.602925 6.003930 16 C 2.471991 1.473903 2.528823 2.880468 3.473892 17 C 3.677777 2.442620 3.783216 4.223491 4.575822 18 H 4.602193 3.452452 4.221848 4.923207 5.562638 19 H 4.048632 2.704828 4.666349 4.883580 4.768903 6 7 8 9 10 6 H 0.000000 7 H 2.494061 0.000000 8 H 4.306655 5.012840 0.000000 9 S 4.041276 4.307192 3.342162 0.000000 10 O 3.716168 3.399652 4.261210 1.410798 0.000000 11 O 4.375428 5.303734 3.480425 1.411389 2.613128 12 C 3.473362 2.188807 3.499219 3.500757 3.102978 13 C 4.574425 2.637811 4.659354 4.408805 3.781760 14 H 4.763393 2.434956 5.613648 5.045863 4.160283 15 H 5.562506 3.717909 4.926808 4.868613 4.398104 16 C 3.967717 3.500765 2.189711 3.152556 3.385138 17 C 5.309965 4.660787 2.640980 3.841388 4.221837 18 H 6.006506 4.925501 3.721073 4.502503 4.659847 19 H 5.942386 5.615938 2.443175 4.183393 4.855214 11 12 13 14 15 11 O 0.000000 12 C 4.646428 0.000000 13 C 5.696960 1.343334 0.000000 14 H 6.353105 2.136291 1.080533 0.000000 15 H 6.173141 2.141268 1.080171 1.801438 0.000000 16 C 4.086659 1.487787 2.485687 3.486083 2.770861 17 C 4.761535 2.487654 2.943117 4.023534 2.701392 18 H 5.572657 2.771704 2.700288 3.723998 2.082169 19 H 4.855639 3.487855 4.022565 5.102977 3.723533 16 17 18 19 16 C 0.000000 17 C 1.343583 0.000000 18 H 2.140116 1.080163 0.000000 19 H 2.137730 1.079533 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816450 0.8014186 0.7790794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8850049769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106277317117E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 0.000384581 -0.000123483 0.000379734 2 6 0.000341495 -0.000096745 0.000363647 3 6 0.000696153 -0.000105129 0.000695983 4 6 0.000591926 -0.000110174 0.000590847 5 1 0.000027368 -0.000011425 0.000024385 6 1 0.000061750 -0.000008635 0.000060869 7 1 0.000077673 -0.000000091 0.000088471 8 1 0.000021895 -0.000008626 0.000024412 9 16 -0.001660940 0.000110668 -0.001707595 10 8 -0.001367134 0.000251285 -0.001598980 11 8 -0.000233220 0.000332127 0.000047950 12 6 0.000410026 -0.000071295 0.000384602 13 6 0.000172191 -0.000004859 0.000123022 14 1 0.000020364 0.000001341 0.000013130 15 1 -0.000012534 -0.000004680 -0.000010142 16 6 0.000307128 -0.000076093 0.000324506 17 6 0.000147944 -0.000064309 0.000176485 18 1 0.000007968 -0.000003198 0.000010432 19 1 0.000005365 -0.000006678 0.000008241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707595 RMS 0.000482207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.27590 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472134 -0.375974 1.824509 2 6 0 0.068155 0.799044 1.442935 3 6 0 1.083086 -1.650481 0.449909 4 6 0 0.044650 -1.637070 1.308228 5 1 0 -1.309952 -0.425121 2.521172 6 1 0 -0.445173 -2.552231 1.636670 7 1 0 1.468847 -2.584276 0.038052 8 1 0 -0.308270 1.747898 1.827946 9 16 0 -1.540185 0.363359 -0.972520 10 8 0 -0.918636 -0.732964 -1.605749 11 8 0 -2.781041 0.597305 -0.342659 12 6 0 1.751550 -0.414157 0.003862 13 6 0 2.798158 -0.480277 -0.835677 14 1 0 3.190323 -1.410249 -1.221545 15 1 0 3.331452 0.385503 -1.200083 16 6 0 1.212888 0.873979 0.517629 17 6 0 1.722940 2.067624 0.170815 18 1 0 2.561031 2.188306 -0.499842 19 1 0 1.342215 3.007642 0.540694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.435694 2.831317 0.000000 4 C 1.457386 2.439948 1.347308 0.000000 5 H 1.090730 2.135498 3.393857 2.185177 0.000000 6 H 2.184515 3.395892 2.134744 1.088725 2.460647 7 H 3.440267 3.922051 1.091060 2.130466 4.306919 8 H 2.130186 1.090987 3.922223 3.442770 2.491172 9 S 3.083945 2.934450 3.600056 3.422751 3.588954 10 O 3.477568 3.551799 3.012384 3.199467 4.156846 11 O 3.312845 3.368525 4.540064 3.962624 3.378015 12 C 2.874193 2.525194 1.474551 2.471921 3.963554 13 C 4.216904 3.779107 2.442044 3.676452 5.305472 14 H 4.874605 4.661369 2.700356 4.043076 5.935561 15 H 4.918869 4.219676 3.452948 4.602770 6.003954 16 C 2.471765 1.473846 2.528702 2.880138 3.473696 17 C 3.677530 2.442519 3.783069 4.223165 4.575630 18 H 4.601981 3.452371 4.221686 4.922884 5.562466 19 H 4.048321 2.704658 4.666208 4.883250 4.768663 6 7 8 9 10 6 H 0.000000 7 H 2.494009 0.000000 8 H 4.306557 5.012943 0.000000 9 S 4.062953 4.331752 3.358150 0.000000 10 O 3.747957 3.439405 4.279893 1.410399 0.000000 11 O 4.392448 5.322494 3.485683 1.411092 2.614109 12 C 3.473186 2.188723 3.499231 3.520422 3.134067 13 C 4.574351 2.637666 4.659350 4.421726 3.804131 14 H 4.763440 2.434832 5.613683 5.058201 4.182089 15 H 5.562405 3.717777 4.926728 4.876999 4.413477 16 C 3.967410 3.500720 2.189655 3.171859 3.410923 17 C 5.309662 4.660726 2.640857 3.854831 4.239976 18 H 6.006217 4.925417 3.720947 4.513738 4.675995 19 H 5.942063 5.615891 2.442965 4.194077 4.869373 11 12 13 14 15 11 O 0.000000 12 C 4.656986 0.000000 13 C 5.703657 1.343348 0.000000 14 H 6.360810 2.136326 1.080525 0.000000 15 H 6.175970 2.141268 1.080171 1.801417 0.000000 16 C 4.094889 1.487752 2.485664 3.486068 2.770822 17 C 4.765642 2.487555 2.942944 4.023367 2.701148 18 H 5.576175 2.771604 2.700065 3.723770 2.081822 19 H 4.857086 3.487757 4.022405 5.102817 3.723301 16 17 18 19 16 C 0.000000 17 C 1.343585 0.000000 18 H 2.140138 1.080158 0.000000 19 H 2.137703 1.079534 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754303 0.7952386 0.7742211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4222208716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108764192615E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 0.000369858 -0.000113445 0.000364215 2 6 0.000307700 -0.000087327 0.000323735 3 6 0.000619480 -0.000089595 0.000610065 4 6 0.000551740 -0.000099795 0.000549669 5 1 0.000027414 -0.000010652 0.000025162 6 1 0.000058266 -0.000007424 0.000056934 7 1 0.000067921 -0.000000179 0.000075416 8 1 0.000018700 -0.000008085 0.000020427 9 16 -0.001558015 0.000116168 -0.001608394 10 8 -0.001263630 0.000211282 -0.001432093 11 8 -0.000203159 0.000291254 0.000042344 12 6 0.000368190 -0.000061549 0.000341986 13 6 0.000173048 -0.000005379 0.000128043 14 1 0.000019994 0.000001146 0.000013580 15 1 -0.000008294 -0.000004164 -0.000006292 16 6 0.000279523 -0.000067377 0.000292055 17 6 0.000154320 -0.000056294 0.000180958 18 1 0.000009805 -0.000002733 0.000012083 19 1 0.000007139 -0.000005854 0.000010107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608394 RMS 0.000444632 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595510 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.57909 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465689 -0.377683 1.830849 2 6 0 0.073391 0.797471 1.448469 3 6 0 1.093373 -1.651966 0.460206 4 6 0 0.054190 -1.638797 1.317510 5 1 0 -1.304183 -0.427203 2.526598 6 1 0 -0.433361 -2.554319 1.648382 7 1 0 1.482745 -2.585985 0.052319 8 1 0 -0.304610 1.746299 1.831910 9 16 0 -1.550056 0.364181 -0.983038 10 8 0 -0.934648 -0.730641 -1.623991 11 8 0 -2.784183 0.601111 -0.341802 12 6 0 1.757605 -0.415084 0.009720 13 6 0 2.801336 -0.480429 -0.833473 14 1 0 3.194496 -1.410231 -1.218716 15 1 0 3.331068 0.385898 -1.201752 16 6 0 1.217580 0.872796 0.522606 17 6 0 1.725740 2.066738 0.174036 18 1 0 2.563297 2.187827 -0.497205 19 1 0 1.343855 3.006640 0.543012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.435803 2.831390 0.000000 4 C 1.457464 2.439860 1.347236 0.000000 5 H 1.090684 2.135392 3.393862 2.185184 0.000000 6 H 2.184510 3.395770 2.134694 1.088744 2.460532 7 H 3.440373 3.922154 1.091043 2.130409 4.306898 8 H 2.130081 1.090957 3.922262 3.442705 2.491154 9 S 3.105507 2.955596 3.624296 3.446454 3.606145 10 O 3.504343 3.576489 3.050505 3.233415 4.178040 11 O 3.324735 3.377773 4.555767 3.978299 3.387558 12 C 2.874186 2.525245 1.474456 2.471722 3.963505 13 C 4.216945 3.779150 2.441975 3.676323 5.305488 14 H 4.874726 4.661451 2.700358 4.043044 5.935641 15 H 4.918851 4.219660 3.452865 4.602608 6.003939 16 C 2.471556 1.473793 2.528585 2.879834 3.473510 17 C 3.677306 2.442433 3.782927 4.222866 4.575448 18 H 4.601786 3.452300 4.221531 4.922586 5.562299 19 H 4.048038 2.704507 4.666070 4.882946 4.768437 6 7 8 9 10 6 H 0.000000 7 H 2.493969 0.000000 8 H 4.306458 5.013011 0.000000 9 S 4.085220 4.355838 3.374214 0.000000 10 O 3.779618 3.477945 4.298305 1.410030 0.000000 11 O 4.409528 5.340373 3.490667 1.410811 2.615024 12 C 3.473020 2.188647 3.499241 3.540261 3.164935 13 C 4.574263 2.637551 4.659345 4.435127 3.826892 14 H 4.763458 2.434752 5.613711 5.070982 4.204274 15 H 5.562290 3.717672 4.926658 4.886070 4.429591 16 C 3.967126 3.500664 2.189600 3.191467 3.436709 17 C 5.309386 4.660653 2.640748 3.868897 4.258625 18 H 6.005951 4.925328 3.720836 4.525638 4.692837 19 H 5.941767 5.615828 2.442776 4.205489 4.884132 11 12 13 14 15 11 O 0.000000 12 C 4.667340 0.000000 13 C 5.710472 1.343361 0.000000 14 H 6.368601 2.136359 1.080518 0.000000 15 H 6.179169 2.141267 1.080171 1.801394 0.000000 16 C 4.103062 1.487721 2.485650 3.486060 2.770797 17 C 4.770069 2.487459 2.942795 4.023222 2.700943 18 H 5.580086 2.771508 2.699876 3.723575 2.081539 19 H 4.859028 3.487661 4.022265 5.102677 3.723105 16 17 18 19 16 C 0.000000 17 C 1.343587 0.000000 18 H 2.140158 1.080152 0.000000 19 H 2.137675 1.079535 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693598 0.7891046 0.7692396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9622693459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111043031089E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-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 0.000353824 -0.000103140 0.000348156 2 6 0.000282064 -0.000078680 0.000294563 3 6 0.000550668 -0.000076107 0.000534708 4 6 0.000510501 -0.000089498 0.000506939 5 1 0.000027115 -0.000009814 0.000025505 6 1 0.000054298 -0.000006314 0.000052525 7 1 0.000059336 -0.000000300 0.000064180 8 1 0.000016720 -0.000007562 0.000018003 9 16 -0.001463977 0.000119210 -0.001516912 10 8 -0.001164933 0.000173226 -0.001280090 11 8 -0.000174655 0.000254690 0.000035975 12 6 0.000331622 -0.000052781 0.000305310 13 6 0.000170557 -0.000004794 0.000129230 14 1 0.000019231 0.000001063 0.000013469 15 1 -0.000004916 -0.000003569 -0.000003290 16 6 0.000256617 -0.000059262 0.000265838 17 6 0.000156726 -0.000048973 0.000181573 18 1 0.000010772 -0.000002305 0.000012887 19 1 0.000008429 -0.000005089 0.000011434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516912 RMS 0.000410377 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746136 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.88227 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458979 -0.379382 1.837453 2 6 0 0.078675 0.795935 1.454017 3 6 0 1.103336 -1.653345 0.470043 4 6 0 0.063786 -1.640475 1.326807 5 1 0 -1.297960 -0.429293 2.532516 6 1 0 -0.421463 -2.556354 1.660121 7 1 0 1.495911 -2.587511 0.065623 8 1 0 -0.300957 1.744729 1.835841 9 16 0 -1.560131 0.365066 -0.993893 10 8 0 -0.950735 -0.728607 -1.641758 11 8 0 -2.787249 0.604770 -0.340932 12 6 0 1.763578 -0.415942 0.015423 13 6 0 2.804705 -0.480564 -0.831058 14 1 0 3.198833 -1.410196 -1.215698 15 1 0 3.331158 0.386262 -1.202844 16 6 0 1.222303 0.871672 0.527573 17 6 0 1.728801 2.065893 0.177533 18 1 0 2.565888 2.187384 -0.494211 19 1 0 1.345898 3.005664 0.545789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435902 2.831449 0.000000 4 C 1.457531 2.439774 1.347172 0.000000 5 H 1.090639 2.135292 3.393865 2.185189 0.000000 6 H 2.184504 3.395653 2.134648 1.088761 2.460429 7 H 3.440466 3.922231 1.091026 2.130362 4.306876 8 H 2.129982 1.090927 3.922289 3.442639 2.491133 9 S 3.127821 2.977180 3.648444 3.470584 3.624266 10 O 3.531104 3.601074 3.087726 3.266977 4.199372 11 O 3.336879 3.387021 4.570932 3.993856 3.397642 12 C 2.874176 2.525290 1.474369 2.471538 3.963451 13 C 4.216968 3.779187 2.441912 3.676195 5.305480 14 H 4.874823 4.661520 2.700361 4.043004 5.935691 15 H 4.918817 4.219643 3.452788 4.602447 6.003897 16 C 2.471363 1.473743 2.528473 2.879552 3.473332 17 C 3.677103 2.442359 3.782789 4.222590 4.575279 18 H 4.601605 3.452238 4.221379 4.922309 5.562140 19 H 4.047780 2.704373 4.665934 4.882664 4.768228 6 7 8 9 10 6 H 0.000000 7 H 2.493937 0.000000 8 H 4.306358 5.013054 0.000000 9 S 4.107925 4.379461 3.390632 0.000000 10 O 3.810931 3.515217 4.316631 1.409685 0.000000 11 O 4.426496 5.357370 3.495640 1.410544 2.615880 12 C 3.472866 2.188578 3.499247 3.560300 3.195544 13 C 4.574171 2.637461 4.659337 4.448977 3.849946 14 H 4.763461 2.434706 5.613731 5.084141 4.226701 15 H 5.562170 3.717589 4.926592 4.895796 4.446368 16 C 3.966863 3.500601 2.189547 3.211456 3.462511 17 C 5.309131 4.660571 2.640653 3.883571 4.277728 18 H 6.005703 4.925229 3.720737 4.538123 4.710255 19 H 5.941494 5.615752 2.442606 4.217628 4.899456 11 12 13 14 15 11 O 0.000000 12 C 4.677485 0.000000 13 C 5.717353 1.343374 0.000000 14 H 6.376400 2.136389 1.080509 0.000000 15 H 6.182682 2.141265 1.080170 1.801371 0.000000 16 C 4.111210 1.487692 2.485643 3.486056 2.770783 17 C 4.774767 2.487367 2.942663 4.023093 2.700768 18 H 5.584285 2.771414 2.699713 3.723405 2.081307 19 H 4.861427 3.487569 4.022141 5.102551 3.722935 16 17 18 19 16 C 0.000000 17 C 1.343589 0.000000 18 H 2.140178 1.080146 0.000000 19 H 2.137646 1.079536 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634220 0.7830207 0.7641461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5053010749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113132941010E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 0.000337258 -0.000092890 0.000332319 2 6 0.000263121 -0.000070579 0.000274025 3 6 0.000488814 -0.000064334 0.000468517 4 6 0.000469296 -0.000079489 0.000464025 5 1 0.000026595 -0.000008941 0.000025560 6 1 0.000050029 -0.000005355 0.000047883 7 1 0.000051743 -0.000000439 0.000054490 8 1 0.000015679 -0.000006979 0.000016827 9 16 -0.001377938 0.000119861 -0.001432340 10 8 -0.001072054 0.000137474 -0.001143159 11 8 -0.000147568 0.000222063 0.000028995 12 6 0.000299577 -0.000044819 0.000273749 13 6 0.000165482 -0.000003463 0.000127634 14 1 0.000018173 0.000001042 0.000012951 15 1 -0.000002245 -0.000002935 -0.000000960 16 6 0.000237607 -0.000051679 0.000244795 17 6 0.000156036 -0.000042248 0.000179320 18 1 0.000011066 -0.000001907 0.000013029 19 1 0.000009329 -0.000004382 0.000012339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432340 RMS 0.000379276 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005034747 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.18546 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452021 -0.381055 1.844319 2 6 0 0.084093 0.794445 1.459693 3 6 0 1.112959 -1.654614 0.479421 4 6 0 0.073364 -1.642087 1.336048 5 1 0 -1.291307 -0.431369 2.538915 6 1 0 -0.409619 -2.558312 1.671743 7 1 0 1.508340 -2.588860 0.077978 8 1 0 -0.297137 1.743190 1.839956 9 16 0 -1.570410 0.365996 -1.005101 10 8 0 -0.966858 -0.726893 -1.659031 11 8 0 -2.790222 0.608279 -0.340061 12 6 0 1.769473 -0.416727 0.020994 13 6 0 2.808226 -0.480667 -0.828469 14 1 0 3.203262 -1.410124 -1.212572 15 1 0 3.331681 0.386617 -1.203405 16 6 0 1.227089 0.870615 0.532581 17 6 0 1.732088 2.065099 0.181274 18 1 0 2.568704 2.186990 -0.490973 19 1 0 1.348316 3.004727 0.548991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439690 1.347117 0.000000 5 H 1.090594 2.135196 3.393867 2.185189 0.000000 6 H 2.184497 3.395540 2.134606 1.088775 2.460335 7 H 3.440550 3.922291 1.091009 2.130323 4.306855 8 H 2.129889 1.090896 3.922308 3.442571 2.491109 9 S 3.150885 2.999360 3.672484 3.495049 3.643314 10 O 3.557826 3.625660 3.123985 3.300021 4.220824 11 O 3.349252 3.396390 4.585527 4.009191 3.408243 12 C 2.874165 2.525331 1.474290 2.471368 3.963397 13 C 4.216981 3.779219 2.441856 3.676071 5.305457 14 H 4.874902 4.661581 2.700368 4.042961 5.935720 15 H 4.918775 4.219626 3.452717 4.602292 6.003839 16 C 2.471183 1.473696 2.528365 2.879290 3.473162 17 C 3.676918 2.442295 3.782654 4.222333 4.575122 18 H 4.601438 3.452184 4.221230 4.922049 5.561988 19 H 4.047544 2.704253 4.665800 4.882401 4.768035 6 7 8 9 10 6 H 0.000000 7 H 2.493910 0.000000 8 H 4.306259 5.013081 0.000000 9 S 4.130920 4.402606 3.407674 0.000000 10 O 3.841700 3.551159 4.335061 1.409364 0.000000 11 O 4.443189 5.373462 3.500854 1.410291 2.616682 12 C 3.472722 2.188515 3.499249 3.580551 3.225863 13 C 4.574078 2.637391 4.659325 4.463238 3.873205 14 H 4.763457 2.434687 5.613743 5.097607 4.249239 15 H 5.562050 3.717523 4.926526 4.906144 4.463735 16 C 3.966616 3.500533 2.189494 3.231889 3.488352 17 C 5.308892 4.660479 2.640570 3.898837 4.297238 18 H 6.005468 4.925122 3.720650 4.551112 4.728137 19 H 5.941238 5.615664 2.442454 4.230492 4.915321 11 12 13 14 15 11 O 0.000000 12 C 4.687411 0.000000 13 C 5.724244 1.343385 0.000000 14 H 6.384128 2.136416 1.080500 0.000000 15 H 6.186453 2.141263 1.080168 1.801347 0.000000 16 C 4.119359 1.487666 2.485641 3.486056 2.770778 17 C 4.779687 2.487277 2.942545 4.022975 2.700617 18 H 5.588667 2.771322 2.699568 3.723251 2.081115 19 H 4.864245 3.487478 4.022027 5.102435 3.722786 16 17 18 19 16 C 0.000000 17 C 1.343590 0.000000 18 H 2.140196 1.080139 0.000000 19 H 2.137616 1.079537 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576035 0.7769906 0.7589543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0514468971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115052058133E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320843 -0.000082937 0.000317340 2 6 0.000249494 -0.000062870 0.000260215 3 6 0.000433058 -0.000053989 0.000410185 4 6 0.000429016 -0.000069918 0.000422091 5 1 0.000025953 -0.000008062 0.000025455 6 1 0.000045625 -0.000004565 0.000043210 7 1 0.000044986 -0.000000587 0.000046093 8 1 0.000015331 -0.000006303 0.000016606 9 16 -0.001299105 0.000118203 -0.001354012 10 8 -0.000985700 0.000104304 -0.001021088 11 8 -0.000121784 0.000193029 0.000021583 12 6 0.000271313 -0.000037525 0.000246501 13 6 0.000158581 -0.000001665 0.000124186 14 1 0.000016917 0.000001053 0.000012158 15 1 -0.000000133 -0.000002279 0.000000851 16 6 0.000221743 -0.000044577 0.000227946 17 6 0.000153073 -0.000036044 0.000175065 18 1 0.000010859 -0.000001536 0.000012689 19 1 0.000009932 -0.000003732 0.000012927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354012 RMS 0.000351159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005475163 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.48865 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444827 -0.382681 1.851453 2 6 0 0.089720 0.793010 1.465605 3 6 0 1.122218 -1.655769 0.488332 4 6 0 0.082853 -1.643615 1.345166 5 1 0 -1.284237 -0.433410 2.545796 6 1 0 -0.397955 -2.560171 1.683115 7 1 0 1.520009 -2.590039 0.089380 8 1 0 -0.292990 1.741688 1.844458 9 16 0 -1.580889 0.366952 -1.016669 10 8 0 -0.982983 -0.725530 -1.675800 11 8 0 -2.793079 0.611636 -0.339201 12 6 0 1.775291 -0.417433 0.026449 13 6 0 2.811866 -0.480723 -0.825735 14 1 0 3.207717 -1.410000 -1.209408 15 1 0 3.332602 0.386979 -1.203470 16 6 0 1.231964 0.869629 0.537675 17 6 0 1.735571 2.064367 0.185227 18 1 0 2.571657 2.186657 -0.487594 19 1 0 1.351082 3.003841 0.552592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457644 2.439610 1.347068 0.000000 5 H 1.090549 2.135106 3.393869 2.185188 0.000000 6 H 2.184490 3.395432 2.134567 1.088788 2.460249 7 H 3.440626 3.922340 1.090991 2.130290 4.306835 8 H 2.129799 1.090864 3.922321 3.442503 2.491084 9 S 3.174698 3.022275 3.696379 3.519756 3.663297 10 O 3.584504 3.650354 3.159222 3.332435 4.242401 11 O 3.361832 3.405987 4.599509 4.024206 3.419347 12 C 2.874155 2.525370 1.474217 2.471211 3.963342 13 C 4.216988 3.779248 2.441806 3.675954 5.305424 14 H 4.874969 4.661637 2.700376 4.042920 5.935734 15 H 4.918729 4.219611 3.452653 4.602144 6.003769 16 C 2.471016 1.473651 2.528263 2.879044 3.473000 17 C 3.676749 2.442241 3.782523 4.222092 4.574977 18 H 4.601283 3.452137 4.221083 4.921803 5.561846 19 H 4.047327 2.704145 4.665669 4.882154 4.767857 6 7 8 9 10 6 H 0.000000 7 H 2.493886 0.000000 8 H 4.306163 5.013095 0.000000 9 S 4.154060 4.425235 3.425585 0.000000 10 O 3.871754 3.585697 4.353788 1.409064 0.000000 11 O 4.459455 5.388611 3.506541 1.410049 2.617434 12 C 3.472588 2.188458 3.499249 3.601013 3.255864 13 C 4.573990 2.637337 4.659309 4.477868 3.896590 14 H 4.763450 2.434687 5.613749 5.111306 4.271766 15 H 5.561935 3.717471 4.926461 4.917081 4.481634 16 C 3.966384 3.500463 2.189441 3.252816 3.514257 17 C 5.308667 4.660381 2.640497 3.914674 4.317115 18 H 6.005243 4.925007 3.720572 4.564524 4.746381 19 H 5.940996 5.615567 2.442318 4.244080 4.931713 11 12 13 14 15 11 O 0.000000 12 C 4.697093 0.000000 13 C 5.731088 1.343395 0.000000 14 H 6.391700 2.136440 1.080490 0.000000 15 H 6.190428 2.141261 1.080165 1.801323 0.000000 16 C 4.127523 1.487644 2.485644 3.486059 2.770779 17 C 4.784780 2.487191 2.942437 4.022866 2.700485 18 H 5.593130 2.771232 2.699437 3.723108 2.080952 19 H 4.867443 3.487390 4.021922 5.102326 3.722653 16 17 18 19 16 C 0.000000 17 C 1.343591 0.000000 18 H 2.140214 1.080131 0.000000 19 H 2.137585 1.079537 1.799883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518895 0.7710175 0.7536805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6008650180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116817581936E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-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 0.000305085 -0.000073448 0.000303654 2 6 0.000239961 -0.000055478 0.000251469 3 6 0.000382609 -0.000044837 0.000358559 4 6 0.000390354 -0.000060874 0.000382026 5 1 0.000025279 -0.000007199 0.000025287 6 1 0.000041224 -0.000003940 0.000038659 7 1 0.000038929 -0.000000733 0.000038772 8 1 0.000015484 -0.000005534 0.000017075 9 16 -0.001226726 0.000114310 -0.001281351 10 8 -0.000906312 0.000073944 -0.000913303 11 8 -0.000097224 0.000167280 0.000013923 12 6 0.000246189 -0.000030812 0.000222855 13 6 0.000150531 0.000000408 0.000119632 14 1 0.000015544 0.000001085 0.000011205 15 1 0.000001553 -0.000001625 0.000002275 16 6 0.000208352 -0.000037924 0.000214411 17 6 0.000148556 -0.000030300 0.000169542 18 1 0.000010298 -0.000001190 0.000012024 19 1 0.000010316 -0.000003134 0.000013285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281351 RMS 0.000325839 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006070506 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.79183 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437401 -0.384242 1.858863 2 6 0 0.095622 0.791643 1.471849 3 6 0 1.131081 -1.656804 0.496761 4 6 0 0.092188 -1.645044 1.354104 5 1 0 -1.276754 -0.435395 2.553176 6 1 0 -0.386588 -2.561911 1.694123 7 1 0 1.530876 -2.591049 0.099806 8 1 0 -0.288373 1.740232 1.849525 9 16 0 -1.591556 0.367909 -1.028599 10 8 0 -0.999079 -0.724542 -1.692070 11 8 0 -2.795792 0.614840 -0.338360 12 6 0 1.781025 -0.418052 0.031801 13 6 0 2.815591 -0.480722 -0.822882 14 1 0 3.212134 -1.409811 -1.206266 15 1 0 3.333897 0.387364 -1.203059 16 6 0 1.236949 0.868724 0.542894 17 6 0 1.739218 2.063707 0.189368 18 1 0 2.574661 2.186397 -0.484166 19 1 0 1.354176 3.003017 0.556572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436159 2.831583 0.000000 4 C 1.457693 2.439533 1.347024 0.000000 5 H 1.090504 2.135019 3.393870 2.185184 0.000000 6 H 2.184482 3.395329 2.134529 1.088800 2.460171 7 H 3.440697 3.922380 1.090974 2.130261 4.306815 8 H 2.129715 1.090831 3.922330 3.442435 2.491058 9 S 3.199256 3.046040 3.720071 3.544607 3.684224 10 O 3.611151 3.675265 3.193380 3.364129 4.264132 11 O 3.374606 3.415903 4.612822 4.038804 3.430955 12 C 2.874146 2.525408 1.474151 2.471066 3.963287 13 C 4.216992 3.779277 2.441762 3.675845 5.305385 14 H 4.875030 4.661690 2.700387 4.042882 5.935740 15 H 4.918682 4.219597 3.452594 4.602004 6.003694 16 C 2.470860 1.473610 2.528167 2.878814 3.472846 17 C 3.676594 2.442194 3.782396 4.221866 4.574843 18 H 4.601140 3.452096 4.220939 4.921570 5.561711 19 H 4.047127 2.704046 4.665541 4.881920 4.767693 6 7 8 9 10 6 H 0.000000 7 H 2.493865 0.000000 8 H 4.306069 5.013100 0.000000 9 S 4.177201 4.447281 3.444584 0.000000 10 O 3.900946 3.618748 4.372998 1.408783 0.000000 11 O 4.475155 5.402756 3.512905 1.409819 2.618139 12 C 3.472462 2.188405 3.499245 3.621669 3.285521 13 C 4.573906 2.637295 4.659291 4.492821 3.920032 14 H 4.763443 2.434702 5.613749 5.125162 4.294172 15 H 5.561825 3.717430 4.926394 4.928580 4.500016 16 C 3.966164 3.500393 2.189387 3.274270 3.540252 17 C 5.308454 4.660277 2.640433 3.931059 4.337328 18 H 6.005029 4.924886 3.720503 4.578283 4.764895 19 H 5.940767 5.615464 2.442196 4.258391 4.948625 11 12 13 14 15 11 O 0.000000 12 C 4.706500 0.000000 13 C 5.737825 1.343405 0.000000 14 H 6.399035 2.136462 1.080480 0.000000 15 H 6.194557 2.141258 1.080161 1.801299 0.000000 16 C 4.135706 1.487625 2.485651 3.486064 2.770785 17 C 4.789992 2.487107 2.942337 4.022761 2.700366 18 H 5.597573 2.771143 2.699314 3.722971 2.080809 19 H 4.870988 3.487305 4.021823 5.102221 3.722531 16 17 18 19 16 C 0.000000 17 C 1.343592 0.000000 18 H 2.140231 1.080123 0.000000 19 H 2.137554 1.079537 1.799886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462655 0.7651051 0.7483432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1537718819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118445712930E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 0.000290338 -0.000064517 0.000291482 2 6 0.000233463 -0.000048389 0.000246380 3 6 0.000336805 -0.000036697 0.000312684 4 6 0.000353794 -0.000052398 0.000344428 5 1 0.000024636 -0.000006371 0.000025113 6 1 0.000036937 -0.000003454 0.000034339 7 1 0.000033458 -0.000000860 0.000032347 8 1 0.000015977 -0.000004708 0.000017998 9 16 -0.001160098 0.000108312 -0.001213769 10 8 -0.000834072 0.000046538 -0.000818938 11 8 -0.000073811 0.000144520 0.000006167 12 6 0.000223657 -0.000024602 0.000202205 13 6 0.000141899 0.000002612 0.000114552 14 1 0.000014123 0.000001129 0.000010184 15 1 0.000002921 -0.000000983 0.000003414 16 6 0.000196864 -0.000031698 0.000203446 17 6 0.000143068 -0.000024976 0.000163315 18 1 0.000009489 -0.000000871 0.000011170 19 1 0.000010552 -0.000002587 0.000013483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213769 RMS 0.000303109 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006818163 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.09501 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429749 -0.385721 1.866565 2 6 0 0.101856 0.790356 1.478504 3 6 0 1.139508 -1.657711 0.504684 4 6 0 0.101309 -1.646358 1.362812 5 1 0 -1.268853 -0.437302 2.561078 6 1 0 -0.375619 -2.563516 1.704673 7 1 0 1.540888 -2.591889 0.109222 8 1 0 -0.283166 1.738834 1.855313 9 16 0 -1.602394 0.368840 -1.040880 10 8 0 -1.015122 -0.723950 -1.707855 11 8 0 -2.798333 0.617891 -0.337551 12 6 0 1.786663 -0.418576 0.037054 13 6 0 2.819373 -0.480652 -0.819928 14 1 0 3.216457 -1.409547 -1.203194 15 1 0 3.335547 0.387786 -1.202184 16 6 0 1.242055 0.867908 0.548267 17 6 0 1.743004 2.063130 0.193672 18 1 0 2.577646 2.186219 -0.480768 19 1 0 1.357580 3.002268 0.560915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436237 2.831622 0.000000 4 C 1.457737 2.439459 1.346986 0.000000 5 H 1.090460 2.134936 3.393870 2.185177 0.000000 6 H 2.184475 3.395231 2.134494 1.088810 2.460098 7 H 3.440763 3.922414 1.090956 2.130236 4.306796 8 H 2.129635 1.090797 3.922336 3.442369 2.491034 9 S 3.224546 3.070739 3.743488 3.569504 3.706105 10 O 3.637793 3.700493 3.226401 3.395033 4.286063 11 O 3.387559 3.426207 4.625399 4.052898 3.443079 12 C 2.874139 2.525445 1.474091 2.470931 3.963234 13 C 4.216996 3.779306 2.441723 3.675745 5.305344 14 H 4.875086 4.661741 2.700398 4.042848 5.935740 15 H 4.918637 4.219587 3.452541 4.601874 6.003616 16 C 2.470714 1.473571 2.528076 2.878597 3.472699 17 C 3.676452 2.442153 3.782273 4.221653 4.574719 18 H 4.601008 3.452060 4.220800 4.921349 5.561586 19 H 4.046942 2.703954 4.665418 4.881699 4.767541 6 7 8 9 10 6 H 0.000000 7 H 2.493846 0.000000 8 H 4.305979 5.013100 0.000000 9 S 4.200208 4.468654 3.464849 0.000000 10 O 3.929162 3.650226 4.392861 1.408521 0.000000 11 O 4.490164 5.415823 3.520118 1.409599 2.618800 12 C 3.472345 2.188356 3.499240 3.642481 3.314809 13 C 4.573828 2.637265 4.659269 4.508046 3.943471 14 H 4.763438 2.434728 5.613746 5.139098 4.316363 15 H 5.561722 3.717398 4.926328 4.940610 4.518847 16 C 3.965957 3.500323 2.189334 3.296262 3.566363 17 C 5.308252 4.660170 2.640376 3.947964 4.357852 18 H 6.004823 4.924761 3.720440 4.592311 4.783598 19 H 5.940548 5.615356 2.442085 4.273422 4.966058 11 12 13 14 15 11 O 0.000000 12 C 4.715589 0.000000 13 C 5.744398 1.343414 0.000000 14 H 6.406055 2.136481 1.080470 0.000000 15 H 6.198792 2.141255 1.080157 1.801274 0.000000 16 C 4.143901 1.487608 2.485660 3.486070 2.770795 17 C 4.795274 2.487026 2.942241 4.022659 2.700256 18 H 5.601903 2.771056 2.699197 3.722837 2.080677 19 H 4.874845 3.487222 4.021729 5.102119 3.722417 16 17 18 19 16 C 0.000000 17 C 1.343593 0.000000 18 H 2.140247 1.080114 0.000000 19 H 2.137522 1.079537 1.799889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407180 0.7592583 0.7429623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7104634666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119951520096E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 0.000276786 -0.000056213 0.000280819 2 6 0.000229104 -0.000041628 0.000243765 3 6 0.000295099 -0.000029423 0.000271767 4 6 0.000319629 -0.000044472 0.000309657 5 1 0.000024067 -0.000005594 0.000024959 6 1 0.000032845 -0.000003067 0.000030314 7 1 0.000028481 -0.000000942 0.000026690 8 1 0.000016692 -0.000003879 0.000019177 9 16 -0.001098478 0.000100385 -0.001150651 10 8 -0.000768929 0.000022147 -0.000736911 11 8 -0.000051543 0.000124484 -0.000001534 12 6 0.000203288 -0.000018857 0.000184054 13 6 0.000133127 0.000004843 0.000109346 14 1 0.000012709 0.000001190 0.000009160 15 1 0.000004050 -0.000000370 0.000004350 16 6 0.000186813 -0.000025879 0.000194425 17 6 0.000137060 -0.000020049 0.000156810 18 1 0.000008507 -0.000000580 0.000010235 19 1 0.000010693 -0.000002096 0.000013568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150651 RMS 0.000282730 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007704276 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.39819 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421874 -0.387099 1.874573 2 6 0 0.108462 0.789162 1.485634 3 6 0 1.147457 -1.658484 0.512077 4 6 0 0.110163 -1.647543 1.371251 5 1 0 -1.260525 -0.439112 2.569531 6 1 0 -0.365136 -2.564970 1.714684 7 1 0 1.549986 -2.592558 0.117587 8 1 0 -0.277274 1.737509 1.861944 9 16 0 -1.613378 0.369716 -1.053493 10 8 0 -1.031091 -0.723767 -1.723179 11 8 0 -2.800671 0.620790 -0.336781 12 6 0 1.792188 -0.418997 0.042209 13 6 0 2.823187 -0.480505 -0.816886 14 1 0 3.220639 -1.409199 -1.200229 15 1 0 3.337540 0.388254 -1.200847 16 6 0 1.247288 0.867191 0.553814 17 6 0 1.746904 2.062646 0.198120 18 1 0 2.580549 2.186134 -0.477464 19 1 0 1.361281 3.001606 0.565610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436311 2.831660 0.000000 4 C 1.457777 2.439389 1.346951 0.000000 5 H 1.090416 2.134857 3.393871 2.185169 0.000000 6 H 2.184469 3.395138 2.134460 1.088819 2.460032 7 H 3.440825 3.922446 1.090939 2.130215 4.306777 8 H 2.129561 1.090762 3.922341 3.442305 2.491012 9 S 3.250542 3.096423 3.766538 3.594344 3.728942 10 O 3.664466 3.726127 3.258241 3.425101 4.308251 11 O 3.400677 3.436947 4.637171 4.066406 3.455733 12 C 2.874134 2.525482 1.474035 2.470807 3.963183 13 C 4.217001 3.779337 2.441690 3.675652 5.305303 14 H 4.875141 4.661792 2.700411 4.042818 5.935738 15 H 4.918595 4.219580 3.452494 4.601752 6.003540 16 C 2.470577 1.473534 2.527992 2.878393 3.472559 17 C 3.676321 2.442119 3.782156 4.221452 4.574604 18 H 4.600885 3.452028 4.220666 4.921141 5.561469 19 H 4.046770 2.703869 4.665300 4.881490 4.767400 6 7 8 9 10 6 H 0.000000 7 H 2.493827 0.000000 8 H 4.305895 5.013097 0.000000 9 S 4.222949 4.489251 3.486517 0.000000 10 O 3.956315 3.680049 4.413527 1.408277 0.000000 11 O 4.504377 5.427732 3.528312 1.409390 2.619417 12 C 3.472235 2.188312 3.499233 3.663402 3.343708 13 C 4.573756 2.637242 4.659246 4.523491 3.966863 14 H 4.763434 2.434761 5.613739 5.153037 4.338260 15 H 5.561625 3.717373 4.926262 4.953145 4.538101 16 C 3.965761 3.500255 2.189280 3.318784 3.592611 17 C 5.308060 4.660063 2.640326 3.965355 4.378669 18 H 6.004628 4.924636 3.720382 4.606539 4.802423 19 H 5.940341 5.615247 2.441984 4.289165 4.984015 11 12 13 14 15 11 O 0.000000 12 C 4.724315 0.000000 13 C 5.750750 1.343423 0.000000 14 H 6.412688 2.136498 1.080459 0.000000 15 H 6.203090 2.141251 1.080152 1.801251 0.000000 16 C 4.152089 1.487594 2.485671 3.486077 2.770807 17 C 4.800573 2.486948 2.942149 4.022559 2.700152 18 H 5.606034 2.770971 2.699082 3.722703 2.080550 19 H 4.878980 3.487142 4.021637 5.102019 3.722308 16 17 18 19 16 C 0.000000 17 C 1.343594 0.000000 18 H 2.140264 1.080105 0.000000 19 H 2.137489 1.079537 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352362 0.7534828 0.7375580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2713161892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121348769951E-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-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 0.000264451 -0.000048569 0.000271482 2 6 0.000226135 -0.000035244 0.000242639 3 6 0.000257075 -0.000022894 0.000235210 4 6 0.000287985 -0.000037059 0.000277818 5 1 0.000023597 -0.000004882 0.000024818 6 1 0.000029001 -0.000002737 0.000026618 7 1 0.000023926 -0.000000942 0.000021703 8 1 0.000017544 -0.000003112 0.000020443 9 16 -0.001041172 0.000090769 -0.001091245 10 8 -0.000710632 0.000000757 -0.000666007 11 8 -0.000030386 0.000106914 -0.000009102 12 6 0.000184753 -0.000013557 0.000168006 13 6 0.000124532 0.000007036 0.000104276 14 1 0.000011340 0.000001274 0.000008183 15 1 0.000004993 0.000000195 0.000005134 16 6 0.000177826 -0.000020465 0.000186840 17 6 0.000130844 -0.000015501 0.000150304 18 1 0.000007413 -0.000000320 0.000009311 19 1 0.000010774 -0.000001662 0.000013570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091245 RMS 0.000264438 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008713421 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.70137 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413780 -0.388364 1.882896 2 6 0 0.115468 0.788073 1.493283 3 6 0 1.154887 -1.659114 0.518915 4 6 0 0.118704 -1.648588 1.379386 5 1 0 -1.251764 -0.440808 2.578556 6 1 0 -0.355211 -2.566261 1.724100 7 1 0 1.558114 -2.593053 0.124865 8 1 0 -0.270627 1.736267 1.869506 9 16 0 -1.624479 0.370508 -1.066407 10 8 0 -1.046973 -0.724001 -1.738077 11 8 0 -2.802775 0.623540 -0.336058 12 6 0 1.797583 -0.419309 0.047262 13 6 0 2.827011 -0.480273 -0.813766 14 1 0 3.224642 -1.408759 -1.197396 15 1 0 3.339870 0.388779 -1.199046 16 6 0 1.252647 0.866581 0.559547 17 6 0 1.750896 2.062263 0.202697 18 1 0 2.583320 2.186149 -0.474304 19 1 0 1.365266 3.001040 0.570648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 1.090372 2.134782 3.393871 2.185160 0.000000 6 H 2.184463 3.395051 2.134427 1.088828 2.459970 7 H 3.440886 3.922475 1.090922 2.130197 4.306760 8 H 2.129491 1.090727 3.922346 3.442244 2.490992 9 S 3.277204 3.123106 3.789128 3.619025 3.752720 10 O 3.691210 3.752243 3.288866 3.454308 4.330758 11 O 3.413943 3.448145 4.648073 4.079259 3.468926 12 C 2.874131 2.525521 1.473985 2.470691 3.963134 13 C 4.217008 3.779370 2.441660 3.675568 5.305263 14 H 4.875194 4.661843 2.700424 4.042793 5.935736 15 H 4.918558 4.219578 3.452450 4.601640 6.003466 16 C 2.470449 1.473500 2.527914 2.878201 3.472426 17 C 3.676202 2.442088 3.782046 4.221263 4.574499 18 H 4.600773 3.452000 4.220540 4.920945 5.561361 19 H 4.046611 2.703789 4.665187 4.881292 4.767270 6 7 8 9 10 6 H 0.000000 7 H 2.493809 0.000000 8 H 4.305815 5.013091 0.000000 9 S 4.245301 4.508960 3.509673 0.000000 10 O 3.982351 3.708151 4.435121 1.408050 0.000000 11 O 4.517704 5.438408 3.537577 1.409190 2.619994 12 C 3.472133 2.188271 3.499224 3.684369 3.372206 13 C 4.573690 2.637227 4.659223 4.539099 3.990176 14 H 4.763433 2.434798 5.613731 5.166907 4.359808 15 H 5.561535 3.717354 4.926198 4.966155 4.557766 16 C 3.965576 3.500190 2.189226 3.341806 3.619016 17 C 5.307879 4.659956 2.640280 3.983192 4.399767 18 H 6.004443 4.924512 3.720329 4.620899 4.821320 19 H 5.940145 5.615139 2.441890 4.305604 5.002504 11 12 13 14 15 11 O 0.000000 12 C 4.732627 0.000000 13 C 5.756830 1.343431 0.000000 14 H 6.418871 2.136512 1.080449 0.000000 15 H 6.207412 2.141248 1.080146 1.801228 0.000000 16 C 4.160243 1.487583 2.485684 3.486085 2.770821 17 C 4.805841 2.486873 2.942058 4.022459 2.700051 18 H 5.609892 2.770889 2.698967 3.722568 2.080423 19 H 4.883359 3.487064 4.021546 5.101919 3.722202 16 17 18 19 16 C 0.000000 17 C 1.343596 0.000000 18 H 2.140280 1.080096 0.000000 19 H 2.137456 1.079537 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298127 0.7477857 0.7321501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8367681846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122649748391E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253229 -0.000041616 0.000263145 2 6 0.000223926 -0.000029288 0.000242183 3 6 0.000222411 -0.000017012 0.000202517 4 6 0.000258865 -0.000030102 0.000248884 5 1 0.000023228 -0.000004249 0.000024659 6 1 0.000025437 -0.000002418 0.000023257 7 1 0.000019740 -0.000000816 0.000017324 8 1 0.000018463 -0.000002468 0.000021661 9 16 -0.000987362 0.000079726 -0.001034747 10 8 -0.000658769 -0.000017721 -0.000604952 11 8 -0.000010437 0.000091595 -0.000016436 12 6 0.000167806 -0.000008697 0.000153737 13 6 0.000116326 0.000009144 0.000099481 14 1 0.000010041 0.000001389 0.000007279 15 1 0.000005785 0.000000689 0.000005815 16 6 0.000169610 -0.000015452 0.000180266 17 6 0.000124633 -0.000011322 0.000143963 18 1 0.000006245 -0.000000092 0.000008461 19 1 0.000010821 -0.000001289 0.000013503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034747 RMS 0.000247943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009813035 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.00454 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405475 -0.389503 1.891537 2 6 0 0.122888 0.787098 1.501473 3 6 0 1.161764 -1.659597 0.525181 4 6 0 0.126896 -1.649482 1.387195 5 1 0 -1.242568 -0.442376 2.588170 6 1 0 -0.345900 -2.567377 1.732877 7 1 0 1.565224 -2.593372 0.131026 8 1 0 -0.263180 1.735121 1.878054 9 16 0 -1.635662 0.371185 -1.079581 10 8 0 -1.062765 -0.724652 -1.752592 11 8 0 -2.804617 0.626149 -0.335390 12 6 0 1.802829 -0.419504 0.052210 13 6 0 2.830828 -0.479949 -0.810573 14 1 0 3.228440 -1.408222 -1.194709 15 1 0 3.342532 0.389365 -1.196778 16 6 0 1.258126 0.866086 0.565469 17 6 0 1.754963 2.061989 0.207389 18 1 0 2.585923 2.186271 -0.471321 19 1 0 1.369523 3.000578 0.576017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.436454 2.831736 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 1.090329 2.134710 3.393871 2.185149 0.000000 6 H 2.184458 3.394969 2.134396 1.088836 2.459912 7 H 3.440944 3.922504 1.090905 2.130182 4.306743 8 H 2.129427 1.090693 3.922352 3.442186 2.490976 9 S 3.304475 3.150765 3.811159 3.643445 3.777407 10 O 3.718069 3.778902 3.318268 3.482652 4.353645 11 O 3.427337 3.459806 4.658046 4.091401 3.482664 12 C 2.874131 2.525560 1.473939 2.470584 3.963087 13 C 4.217017 3.779405 2.441635 3.675492 5.305226 14 H 4.875247 4.661896 2.700437 4.042772 5.935734 15 H 4.918525 4.219581 3.452411 4.601536 6.003397 16 C 2.470329 1.473468 2.527842 2.878020 3.472299 17 C 3.676093 2.442063 3.781942 4.221086 4.574402 18 H 4.600671 3.451977 4.220420 4.920762 5.561260 19 H 4.046463 2.703713 4.665081 4.881106 4.767149 6 7 8 9 10 6 H 0.000000 7 H 2.493792 0.000000 8 H 4.305742 5.013085 0.000000 9 S 4.267149 4.527675 3.534350 0.000000 10 O 4.007247 3.734496 4.457736 1.407840 0.000000 11 O 4.530080 5.447786 3.547965 1.409001 2.620529 12 C 3.472037 2.188235 3.499216 3.705315 3.400302 13 C 4.573630 2.637218 4.659199 4.554814 4.013396 14 H 4.763434 2.434838 5.613723 5.180640 4.380975 15 H 5.561451 3.717339 4.926136 4.979607 4.577839 16 C 3.965402 3.500129 2.189172 3.365283 3.645599 17 C 5.307709 4.659852 2.640239 4.001431 4.421141 18 H 6.004269 4.924392 3.720280 4.635331 4.840253 19 H 5.939960 5.615033 2.441802 4.322713 5.021532 11 12 13 14 15 11 O 0.000000 12 C 4.740484 0.000000 13 C 5.762595 1.343439 0.000000 14 H 6.424552 2.136524 1.080438 0.000000 15 H 6.211723 2.141244 1.080141 1.801206 0.000000 16 C 4.168333 1.487575 2.485698 3.486092 2.770835 17 C 4.811031 2.486802 2.941969 4.022360 2.699951 18 H 5.613411 2.770809 2.698852 3.722432 2.080292 19 H 4.887947 3.486989 4.021457 5.101820 3.722097 16 17 18 19 16 C 0.000000 17 C 1.343597 0.000000 18 H 2.140296 1.080087 0.000000 19 H 2.137423 1.079537 1.799901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244441 0.7421745 0.7267564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4072829531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865108117E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 0.000242923 -0.000035374 0.000255404 2 6 0.000221947 -0.000023803 0.000241709 3 6 0.000190873 -0.000011695 0.000173310 4 6 0.000232163 -0.000023538 0.000222680 5 1 0.000022948 -0.000003703 0.000024439 6 1 0.000022165 -0.000002075 0.000020223 7 1 0.000015886 -0.000000530 0.000013510 8 1 0.000019398 -0.000001994 0.000022721 9 16 -0.000936221 0.000067533 -0.000980270 10 8 -0.000612823 -0.000033413 -0.000552458 11 8 0.000008202 0.000078321 -0.000023481 12 6 0.000152263 -0.000004276 0.000140976 13 6 0.000108634 0.000011131 0.000095020 14 1 0.000008829 0.000001540 0.000006467 15 1 0.000006438 0.000001092 0.000006415 16 6 0.000161923 -0.000010844 0.000174357 17 6 0.000118565 -0.000007497 0.000137872 18 1 0.000005040 0.000000106 0.000007732 19 1 0.000010845 -0.000000981 0.000013375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980270 RMS 0.000232940 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010973645 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.30771 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396970 -0.390507 1.900492 2 6 0 0.130721 0.786244 1.510207 3 6 0 1.168063 -1.659927 0.530861 4 6 0 0.134710 -1.650219 1.394659 5 1 0 -1.232941 -0.443806 2.598371 6 1 0 -0.337241 -2.568312 1.740991 7 1 0 1.571286 -2.593512 0.136059 8 1 0 -0.254917 1.734079 1.887604 9 16 0 -1.646889 0.371719 -1.092966 10 8 0 -1.078474 -0.725713 -1.766775 11 8 0 -2.806172 0.628627 -0.334784 12 6 0 1.807913 -0.419578 0.057046 13 6 0 2.834628 -0.479530 -0.807309 14 1 0 3.232015 -1.407585 -1.192174 15 1 0 3.345522 0.390019 -1.194043 16 6 0 1.263717 0.865711 0.571578 17 6 0 1.759089 2.061831 0.212185 18 1 0 2.588333 2.186506 -0.468533 19 1 0 1.374038 3.000228 0.581707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831774 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 1.090287 2.134642 3.393872 2.185138 0.000000 6 H 2.184455 3.394892 2.134366 1.088843 2.459859 7 H 3.441001 3.922533 1.090889 2.130170 4.306728 8 H 2.129368 1.090658 3.922358 3.442132 2.490964 9 S 3.332278 3.179345 3.832539 3.667507 3.802946 10 O 3.745084 3.806150 3.346463 3.510155 4.376966 11 O 3.440835 3.471912 4.667050 4.102791 3.496936 12 C 2.874134 2.525600 1.473898 2.470484 3.963043 13 C 4.217029 3.779442 2.441614 3.675422 5.305191 14 H 4.875301 4.661950 2.700449 4.042756 5.935734 15 H 4.918496 4.219586 3.452376 4.601440 6.003331 16 C 2.470218 1.473439 2.527776 2.877850 3.472179 17 C 3.675993 2.442041 3.781844 4.220919 4.574313 18 H 4.600577 3.451957 4.220308 4.920590 5.561167 19 H 4.046325 2.703641 4.664982 4.880930 4.767037 6 7 8 9 10 6 H 0.000000 7 H 2.493776 0.000000 8 H 4.305675 5.013080 0.000000 9 S 4.288388 4.545300 3.560534 0.000000 10 O 4.031008 3.759080 4.481440 1.407648 0.000000 11 O 4.541462 5.455823 3.559485 1.408822 2.621025 12 C 3.471947 2.188201 3.499206 3.726169 3.428013 13 C 4.573576 2.637214 4.659175 4.570583 4.036527 14 H 4.763437 2.434882 5.613714 5.194177 4.401754 15 H 5.561374 3.717330 4.926074 4.993467 4.598328 16 C 3.965238 3.500072 2.189118 3.389154 3.672381 17 C 5.307548 4.659751 2.640202 4.020023 4.442797 18 H 6.004105 4.924276 3.720234 4.649782 4.859210 19 H 5.939785 5.614930 2.441719 4.340460 5.041113 11 12 13 14 15 11 O 0.000000 12 C 4.747846 0.000000 13 C 5.768008 1.343447 0.000000 14 H 6.429696 2.136534 1.080428 0.000000 15 H 6.215995 2.141240 1.080134 1.801185 0.000000 16 C 4.176326 1.487568 2.485712 3.486100 2.770850 17 C 4.816104 2.486733 2.941882 4.022261 2.699852 18 H 5.616543 2.770733 2.698737 3.722294 2.080160 19 H 4.892709 3.486917 4.021369 5.101721 3.721993 16 17 18 19 16 C 0.000000 17 C 1.343599 0.000000 18 H 2.140312 1.080077 0.000000 19 H 2.137390 1.079537 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191314 0.7366563 0.7213923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9833040786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125003773211E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-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 0.000233268 -0.000029844 0.000247824 2 6 0.000219760 -0.000018822 0.000240662 3 6 0.000162273 -0.000006872 0.000147262 4 6 0.000207729 -0.000017325 0.000198975 5 1 0.000022734 -0.000003247 0.000024112 6 1 0.000019185 -0.000001680 0.000017496 7 1 0.000012339 -0.000000058 0.000010229 8 1 0.000020297 -0.000001722 0.000023539 9 16 -0.000886921 0.000054477 -0.000926915 10 8 -0.000572207 -0.000046482 -0.000507274 11 8 0.000025403 0.000066904 -0.000030201 12 6 0.000137988 -0.000000302 0.000129502 13 6 0.000101510 0.000012975 0.000090887 14 1 0.000007715 0.000001729 0.000005753 15 1 0.000006964 0.000001387 0.000006954 16 6 0.000154576 -0.000006639 0.000168813 17 6 0.000112709 -0.000004015 0.000132051 18 1 0.000003827 0.000000276 0.000007147 19 1 0.000010852 -0.000000739 0.000013186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926915 RMS 0.000219121 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012170319 at pt 143 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.61088 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388280 -0.391370 1.909744 2 6 0 0.138956 0.785515 1.519471 3 6 0 1.173769 -1.660099 0.535955 4 6 0 0.142129 -1.650791 1.401767 5 1 0 -1.222898 -0.445091 2.609144 6 1 0 -0.329257 -2.569058 1.748432 7 1 0 1.576287 -2.593471 0.139971 8 1 0 -0.245843 1.733144 1.898143 9 16 0 -1.658121 0.372083 -1.106503 10 8 0 -1.094121 -0.727172 -1.780683 11 8 0 -2.807421 0.630988 -0.334246 12 6 0 1.812825 -0.419527 0.061770 13 6 0 2.838405 -0.479013 -0.803975 14 1 0 3.235364 -1.406846 -1.189789 15 1 0 3.348835 0.390741 -1.190841 16 6 0 1.269410 0.865460 0.577864 17 6 0 1.763263 2.061791 0.217079 18 1 0 2.590539 2.186858 -0.465943 19 1 0 1.378799 2.999993 0.587708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 1.090245 2.134578 3.393873 2.185125 0.000000 6 H 2.184452 3.394821 2.134337 1.088851 2.459809 7 H 3.441056 3.922561 1.090874 2.130160 4.306714 8 H 2.129315 1.090625 3.922366 3.442082 2.490957 9 S 3.360522 3.208762 3.853185 3.691116 3.829259 10 O 3.772297 3.834021 3.373498 3.536859 4.400765 11 O 3.454410 3.484434 4.675062 4.113405 3.511724 12 C 2.874138 2.525641 1.473859 2.470391 3.963002 13 C 4.217043 3.779479 2.441596 3.675360 5.305160 14 H 4.875355 4.662004 2.700463 4.042743 5.935736 15 H 4.918471 4.219593 3.452344 4.601351 6.003270 16 C 2.470114 1.473412 2.527717 2.877690 3.472066 17 C 3.675901 2.442023 3.781752 4.220761 4.574231 18 H 4.600490 3.451940 4.220202 4.920427 5.561080 19 H 4.046195 2.703573 4.664887 4.880762 4.766932 6 7 8 9 10 6 H 0.000000 7 H 2.493760 0.000000 8 H 4.305615 5.013075 0.000000 9 S 4.308927 4.561754 3.588163 0.000000 10 O 4.053667 3.781939 4.506272 1.407471 0.000000 11 O 4.551828 5.462500 3.572113 1.408652 2.621482 12 C 3.471862 2.188172 3.499197 3.746862 3.455374 13 C 4.573527 2.637216 4.659149 4.586353 4.059593 14 H 4.763444 2.434928 5.613703 5.207467 4.422166 15 H 5.561304 3.717325 4.926011 5.007701 4.619253 16 C 3.965083 3.500018 2.189065 3.413349 3.699391 17 C 5.307395 4.659653 2.640169 4.038917 4.464751 18 H 6.003949 4.924163 3.720191 4.664208 4.878199 19 H 5.939619 5.614829 2.441641 4.358801 5.061261 11 12 13 14 15 11 O 0.000000 12 C 4.754690 0.000000 13 C 5.773049 1.343453 0.000000 14 H 6.434280 2.136542 1.080417 0.000000 15 H 6.220205 2.141237 1.080128 1.801165 0.000000 16 C 4.184193 1.487564 2.485726 3.486108 2.770863 17 C 4.821027 2.486668 2.941796 4.022163 2.699756 18 H 5.619256 2.770661 2.698624 3.722158 2.080030 19 H 4.897614 3.486848 4.021283 5.101623 3.721891 16 17 18 19 16 C 0.000000 17 C 1.343601 0.000000 18 H 2.140328 1.080068 0.000000 19 H 2.137357 1.079538 1.799912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138794 0.7312371 0.7160701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5652104159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126072928761E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 0.000223983 -0.000025016 0.000240000 2 6 0.000217005 -0.000014355 0.000238602 3 6 0.000136464 -0.000002489 0.000124104 4 6 0.000185369 -0.000011427 0.000177497 5 1 0.000022549 -0.000002884 0.000023633 6 1 0.000016485 -0.000001219 0.000015048 7 1 0.000009085 0.000000609 0.000007447 8 1 0.000021118 -0.000001662 0.000024058 9 16 -0.000838662 0.000040856 -0.000873843 10 8 -0.000536302 -0.000057136 -0.000468243 11 8 0.000041006 0.000057161 -0.000036565 12 6 0.000124876 0.000003231 0.000119121 13 6 0.000094959 0.000014655 0.000087043 14 1 0.000006707 0.000001953 0.000005139 15 1 0.000007358 0.000001563 0.000007436 16 6 0.000147418 -0.000002841 0.000163387 17 6 0.000107102 -0.000000859 0.000126488 18 1 0.000002637 0.000000420 0.000006714 19 1 0.000010842 -0.000000560 0.000012936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873843 RMS 0.000206197 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013387146 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.91405 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379425 -0.392090 1.919270 2 6 0 0.147572 0.784914 1.529236 3 6 0 1.178882 -1.660109 0.540470 4 6 0 0.149141 -1.651196 1.408515 5 1 0 -1.212462 -0.446229 2.620457 6 1 0 -0.321956 -2.569612 1.755200 7 1 0 1.580236 -2.593244 0.142788 8 1 0 -0.235984 1.732320 1.909632 9 16 0 -1.669318 0.372252 -1.120132 10 8 0 -1.109738 -0.729014 -1.794378 11 8 0 -2.808350 0.633248 -0.333787 12 6 0 1.817561 -0.419349 0.066379 13 6 0 2.842157 -0.478396 -0.800570 14 1 0 3.238489 -1.406002 -1.187543 15 1 0 3.352468 0.391535 -1.187178 16 6 0 1.275193 0.865336 0.584316 17 6 0 1.767478 2.061873 0.222066 18 1 0 2.592542 2.187330 -0.463539 19 1 0 1.383794 2.999877 0.594006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436655 2.831854 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 H 1.090204 2.134519 3.393873 2.185112 0.000000 6 H 2.184451 3.394756 2.134310 1.088858 2.459762 7 H 3.441111 3.922591 1.090860 2.130153 4.306702 8 H 2.129269 1.090593 3.922375 3.442038 2.490955 9 S 3.389101 3.238908 3.873026 3.714188 3.856246 10 O 3.799745 3.862541 3.399447 3.562825 4.425075 11 O 3.468034 3.497332 4.682076 4.123234 3.526994 12 C 2.874143 2.525681 1.473825 2.470304 3.962963 13 C 4.217057 3.779515 2.441581 3.675302 5.305129 14 H 4.875409 4.662056 2.700478 4.042735 5.935738 15 H 4.918447 4.219598 3.452316 4.601269 6.003209 16 C 2.470017 1.473387 2.527662 2.877539 3.471959 17 C 3.675816 2.442009 3.781663 4.220610 4.574155 18 H 4.600410 3.451927 4.220101 4.920272 5.561000 19 H 4.046073 2.703509 4.664797 4.880602 4.766833 6 7 8 9 10 6 H 0.000000 7 H 2.493745 0.000000 8 H 4.305562 5.013072 0.000000 9 S 4.328681 4.576979 3.617140 0.000000 10 O 4.075280 3.803148 4.532252 1.407311 0.000000 11 O 4.561177 5.467821 3.585800 1.408493 2.621902 12 C 3.471783 2.188145 3.499187 3.767328 3.482440 13 C 4.573484 2.637224 4.659121 4.602078 4.082639 14 H 4.763454 2.434979 5.613690 5.220469 4.442256 15 H 5.561238 3.717327 4.925944 5.022270 4.640647 16 C 3.964937 3.499968 2.189013 3.437793 3.726666 17 C 5.307248 4.659555 2.640140 4.058063 4.487033 18 H 6.003799 4.924051 3.720152 4.678575 4.897251 19 H 5.939458 5.614729 2.441568 4.377690 5.081999 11 12 13 14 15 11 O 0.000000 12 C 4.761003 0.000000 13 C 5.777705 1.343460 0.000000 14 H 6.438300 2.136549 1.080407 0.000000 15 H 6.224338 2.141233 1.080122 1.801147 0.000000 16 C 4.191909 1.487561 2.485740 3.486114 2.770876 17 C 4.825779 2.486606 2.941715 4.022067 2.699665 18 H 5.621533 2.770593 2.698517 3.722024 2.079909 19 H 4.902633 3.486782 4.021199 5.101527 3.721793 16 17 18 19 16 C 0.000000 17 C 1.343603 0.000000 18 H 2.140345 1.080058 0.000000 19 H 2.137323 1.079539 1.799918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086966 0.7259210 0.7107990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1532798379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127078109712E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214795 -0.000020862 0.000231586 2 6 0.000213405 -0.000010399 0.000235210 3 6 0.000113307 0.000001504 0.000103586 4 6 0.000164885 -0.000005837 0.000157967 5 1 0.000022362 -0.000002606 0.000022975 6 1 0.000014051 -0.000000689 0.000012856 7 1 0.000006123 0.000001457 0.000005135 8 1 0.000021816 -0.000001803 0.000024245 9 16 -0.000790728 0.000026911 -0.000820392 10 8 -0.000504518 -0.000065542 -0.000434270 11 8 0.000054871 0.000048911 -0.000042557 12 6 0.000112832 0.000006328 0.000109654 13 6 0.000088961 0.000016162 0.000083433 14 1 0.000005805 0.000002208 0.000004620 15 1 0.000007627 0.000001616 0.000007867 16 6 0.000140337 0.000000548 0.000157882 17 6 0.000101758 0.000001989 0.000121149 18 1 0.000001502 0.000000543 0.000006428 19 1 0.000010809 -0.000000438 0.000012625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820392 RMS 0.000193907 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014621715 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.21723 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370427 -0.392666 1.929038 2 6 0 0.156543 0.784440 1.539460 3 6 0 1.183409 -1.659955 0.544420 4 6 0 0.155745 -1.651431 1.414899 5 1 0 -1.201663 -0.447221 2.632263 6 1 0 -0.315336 -2.569971 1.761303 7 1 0 1.583160 -2.592828 0.144550 8 1 0 -0.225376 1.731604 1.922011 9 16 0 -1.680438 0.372204 -1.133786 10 8 0 -1.125374 -0.731223 -1.807930 11 8 0 -2.808955 0.635428 -0.333414 12 6 0 1.822121 -0.419041 0.070875 13 6 0 2.845888 -0.477678 -0.797089 14 1 0 3.241403 -1.405053 -1.185423 15 1 0 3.356418 0.392400 -1.183062 16 6 0 1.281057 0.865341 0.590921 17 6 0 1.771731 2.062078 0.227147 18 1 0 2.594353 2.187926 -0.461300 19 1 0 1.389013 2.999881 0.600591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439054 1.346811 0.000000 5 H 1.090163 2.134463 3.393874 2.185098 0.000000 6 H 2.184451 3.394695 2.134284 1.088865 2.459718 7 H 3.441164 3.922620 1.090847 2.130147 4.306690 8 H 2.129228 1.090563 3.922386 3.441997 2.490959 9 S 3.417901 3.269662 3.892001 3.736638 3.883788 10 O 3.827465 3.891731 3.424408 3.588130 4.449920 11 O 3.481678 3.510562 4.688108 4.132284 3.542705 12 C 2.874149 2.525720 1.473793 2.470222 3.962925 13 C 4.217070 3.779548 2.441570 3.675250 5.305098 14 H 4.875460 4.662105 2.700494 4.042729 5.935740 15 H 4.918421 4.219600 3.452292 4.601191 6.003147 16 C 2.469927 1.473365 2.527611 2.877396 3.471858 17 C 3.675737 2.441998 3.781576 4.220464 4.574084 18 H 4.600336 3.451917 4.220003 4.920121 5.560924 19 H 4.045958 2.703449 4.664708 4.880446 4.766740 6 7 8 9 10 6 H 0.000000 7 H 2.493732 0.000000 8 H 4.305516 5.013071 0.000000 9 S 4.347578 4.590929 3.647337 0.000000 10 O 4.095922 3.822813 4.559383 1.407166 0.000000 11 O 4.569525 5.471815 3.600476 1.408344 2.622285 12 C 3.471709 2.188122 3.499175 3.787506 3.509287 13 C 4.573445 2.637239 4.659088 4.617715 4.105729 14 H 4.763467 2.435037 5.613673 5.233147 4.462096 15 H 5.561178 3.717335 4.925870 5.037138 4.662558 16 C 3.964799 3.499920 2.188962 3.462406 3.754253 17 C 5.307104 4.659456 2.640116 4.077412 4.509689 18 H 6.003651 4.923938 3.720117 4.692859 4.916423 19 H 5.939301 5.614629 2.441501 4.397077 5.103357 11 12 13 14 15 11 O 0.000000 12 C 4.766783 0.000000 13 C 5.781976 1.343465 0.000000 14 H 6.441763 2.136554 1.080398 0.000000 15 H 6.228386 2.141229 1.080116 1.801130 0.000000 16 C 4.199459 1.487560 2.485753 3.486121 2.770886 17 C 4.830347 2.486547 2.941638 4.021975 2.699583 18 H 5.623375 2.770529 2.698419 3.721897 2.079807 19 H 4.907743 3.486719 4.021120 5.101434 3.721701 16 17 18 19 16 C 0.000000 17 C 1.343604 0.000000 18 H 2.140361 1.080048 0.000000 19 H 2.137290 1.079540 1.799925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035940 0.7207100 0.7055856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7476745985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128023389165E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-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 0.000205467 -0.000017335 0.000222329 2 6 0.000208769 -0.000006936 0.000230296 3 6 0.000092672 0.000005142 0.000085478 4 6 0.000146086 -0.000000556 0.000140124 5 1 0.000022134 -0.000002407 0.000022122 6 1 0.000011863 -0.000000095 0.000010892 7 1 0.000003453 0.000002463 0.000003260 8 1 0.000022359 -0.000002125 0.000024092 9 16 -0.000742537 0.000012866 -0.000766127 10 8 -0.000476305 -0.000071870 -0.000404371 11 8 0.000066866 0.000041973 -0.000048156 12 6 0.000101785 0.000008998 0.000100961 13 6 0.000083472 0.000017484 0.000079997 14 1 0.000005007 0.000002487 0.000004186 15 1 0.000007771 0.000001550 0.000008245 16 6 0.000133266 0.000003533 0.000152156 17 6 0.000096670 0.000004548 0.000115988 18 1 0.000000452 0.000000648 0.000006273 19 1 0.000010749 -0.000000368 0.000012255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766127 RMS 0.000182044 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015879375 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.52040 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361310 -0.393100 1.939008 2 6 0 0.165839 0.784091 1.550097 3 6 0 1.187368 -1.659634 0.547826 4 6 0 0.161942 -1.651495 1.420921 5 1 0 -1.190540 -0.448071 2.644505 6 1 0 -0.309386 -2.570130 1.766755 7 1 0 1.585096 -2.592217 0.145309 8 1 0 -0.214070 1.730994 1.935206 9 16 0 -1.691443 0.371918 -1.147400 10 8 0 -1.141087 -0.733785 -1.821405 11 8 0 -2.809235 0.637548 -0.333140 12 6 0 1.826512 -0.418603 0.075262 13 6 0 2.849606 -0.476858 -0.793529 14 1 0 3.244126 -1.403997 -1.183408 15 1 0 3.360683 0.393335 -1.178501 16 6 0 1.286995 0.865474 0.597664 17 6 0 1.776026 2.062409 0.232326 18 1 0 2.595996 2.188647 -0.459192 19 1 0 1.394447 3.000006 0.607455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458000 2.439012 1.346796 0.000000 5 H 1.090124 2.134412 3.393875 2.185084 0.000000 6 H 2.184452 3.394639 2.134260 1.088872 2.459677 7 H 3.441216 3.922649 1.090835 2.130143 4.306680 8 H 2.129194 1.090534 3.922398 3.441962 2.490969 9 S 3.446798 3.300889 3.910056 3.758391 3.911755 10 O 3.855493 3.921611 3.448500 3.612859 4.475314 11 O 3.495315 3.524078 4.693184 4.140572 3.558808 12 C 2.874155 2.525757 1.473764 2.470145 3.962888 13 C 4.217079 3.779574 2.441563 3.675201 5.305063 14 H 4.875507 4.662149 2.700514 4.042727 5.935737 15 H 4.918391 4.219593 3.452272 4.601115 6.003080 16 C 2.469842 1.473345 2.527563 2.877260 3.471763 17 C 3.675662 2.441991 3.781489 4.220320 4.574017 18 H 4.600265 3.451910 4.219903 4.919973 5.560852 19 H 4.045847 2.703393 4.664620 4.880292 4.766652 6 7 8 9 10 6 H 0.000000 7 H 2.493720 0.000000 8 H 4.305477 5.013071 0.000000 9 S 4.365550 4.603574 3.678611 0.000000 10 O 4.115675 3.841069 4.587660 1.407037 0.000000 11 O 4.576899 5.474527 3.616062 1.408204 2.622633 12 C 3.471640 2.188102 3.499162 3.807339 3.536005 13 C 4.573410 2.637262 4.659046 4.633224 4.128943 14 H 4.763484 2.435105 5.613648 5.245475 4.481776 15 H 5.561121 3.717352 4.925785 5.052267 4.685047 16 C 3.964667 3.499874 2.188913 3.487110 3.782209 17 C 5.306961 4.659353 2.640098 4.096919 4.532776 18 H 6.003503 4.923820 3.720088 4.707044 4.935790 19 H 5.939145 5.614524 2.441442 4.416908 5.125377 11 12 13 14 15 11 O 0.000000 12 C 4.772044 0.000000 13 C 5.785874 1.343470 0.000000 14 H 6.444691 2.136558 1.080388 0.000000 15 H 6.232348 2.141225 1.080110 1.801114 0.000000 16 C 4.206834 1.487560 2.485764 3.486126 2.770895 17 C 4.834729 2.486491 2.941569 4.021889 2.699514 18 H 5.624795 2.770469 2.698336 3.721781 2.079735 19 H 4.912929 3.486659 4.021047 5.101347 3.721619 16 17 18 19 16 C 0.000000 17 C 1.343606 0.000000 18 H 2.140377 1.080038 0.000000 19 H 2.137257 1.079543 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985846 0.7156035 0.7004341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3484455280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128911646282E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195830 -0.000014373 0.000212078 2 6 0.000203006 -0.000003947 0.000223800 3 6 0.000074430 0.000008451 0.000069560 4 6 0.000128796 0.000004402 0.000123750 5 1 0.000021827 -0.000002274 0.000021065 6 1 0.000009905 0.000000550 0.000009129 7 1 0.000001077 0.000003591 0.000001781 8 1 0.000022721 -0.000002596 0.000023606 9 16 -0.000693658 -0.000001044 -0.000710908 10 8 -0.000451149 -0.000076314 -0.000377688 11 8 0.000076846 0.000036167 -0.000053298 12 6 0.000091669 0.000011268 0.000092922 13 6 0.000078435 0.000018614 0.000076674 14 1 0.000004310 0.000002777 0.000003827 15 1 0.000007797 0.000001377 0.000008567 16 6 0.000126163 0.000006122 0.000146114 17 6 0.000091826 0.000006835 0.000110963 18 1 -0.000000490 0.000000739 0.000006229 19 1 0.000010658 -0.000000343 0.000011828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710908 RMS 0.000170456 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017167175 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.82358 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352100 -0.393392 1.949138 2 6 0 0.175426 0.783863 1.561096 3 6 0 1.190780 -1.659140 0.550712 4 6 0 0.167736 -1.651384 1.426578 5 1 0 -1.179134 -0.448784 2.657117 6 1 0 -0.304095 -2.570087 1.771569 7 1 0 1.586093 -2.591406 0.145124 8 1 0 -0.202116 1.730485 1.949138 9 16 0 -1.702289 0.371375 -1.160906 10 8 0 -1.156948 -0.736687 -1.834873 11 8 0 -2.809197 0.639628 -0.332978 12 6 0 1.830744 -0.418031 0.079545 13 6 0 2.853321 -0.475935 -0.789884 14 1 0 3.246680 -1.402833 -1.181480 15 1 0 3.365261 0.394340 -1.173504 16 6 0 1.293001 0.865736 0.604532 17 6 0 1.780370 2.062866 0.237609 18 1 0 2.597497 2.189499 -0.457177 19 1 0 1.400093 3.000252 0.614590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.436841 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 H 1.090086 2.134365 3.393876 2.185070 0.000000 6 H 2.184453 3.394588 2.134237 1.088880 2.459638 7 H 3.441268 3.922678 1.090823 2.130142 4.306672 8 H 2.129166 1.090508 3.922411 3.441932 2.490986 9 S 3.475666 3.332454 3.927146 3.779367 3.940006 10 O 3.883860 3.952201 3.471853 3.637103 4.501261 11 O 3.508918 3.537837 4.697346 4.148120 3.575249 12 C 2.874160 2.525791 1.473737 2.470071 3.962851 13 C 4.217082 3.779593 2.441560 3.675154 5.305021 14 H 4.875548 4.662185 2.700538 4.042727 5.935728 15 H 4.918353 4.219575 3.452256 4.601041 6.003003 16 C 2.469763 1.473326 2.527517 2.877129 3.471674 17 C 3.675590 2.441988 3.781398 4.220176 4.573955 18 H 4.600196 3.451907 4.219800 4.919823 5.560783 19 H 4.045741 2.703342 4.664528 4.880138 4.766568 6 7 8 9 10 6 H 0.000000 7 H 2.493710 0.000000 8 H 4.305444 5.013073 0.000000 9 S 4.382528 4.614894 3.710804 0.000000 10 O 4.134626 3.858063 4.617074 1.406922 0.000000 11 O 4.583331 5.476015 3.632477 1.408073 2.622948 12 C 3.471574 2.188084 3.499146 3.826775 3.562702 13 C 4.573379 2.637295 4.658994 4.648567 4.152379 14 H 4.763506 2.435186 5.613613 5.257426 4.501401 15 H 5.561067 3.717378 4.925684 5.067618 4.708185 16 C 3.964540 3.499827 2.188865 3.511826 3.810604 17 C 5.306814 4.659243 2.640087 4.116539 4.556370 18 H 6.003350 4.923694 3.720065 4.721120 4.955448 19 H 5.938985 5.614413 2.441393 4.437133 5.148110 11 12 13 14 15 11 O 0.000000 12 C 4.776806 0.000000 13 C 5.789418 1.343475 0.000000 14 H 6.447112 2.136562 1.080380 0.000000 15 H 6.236232 2.141220 1.080104 1.801099 0.000000 16 C 4.214033 1.487561 2.485775 3.486131 2.770900 17 C 4.838935 2.486438 2.941509 4.021810 2.699463 18 H 5.625821 2.770414 2.698273 3.721681 2.079707 19 H 4.918186 3.486602 4.020982 5.101266 3.721552 16 17 18 19 16 C 0.000000 17 C 1.343607 0.000000 18 H 2.140394 1.080029 0.000000 19 H 2.137225 1.079546 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936827 0.7105993 0.6953473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9555549403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129744882369E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 0.000185782 -0.000011915 0.000200786 2 6 0.000196097 -0.000001402 0.000215763 3 6 0.000058447 0.000011455 0.000055621 4 6 0.000112861 0.000009022 0.000108657 5 1 0.000021417 -0.000002199 0.000019820 6 1 0.000008158 0.000001236 0.000007546 7 1 -0.000001004 0.000004802 0.000000658 8 1 0.000022890 -0.000003187 0.000022812 9 16 -0.000643889 -0.000014687 -0.000654892 10 8 -0.000428621 -0.000078979 -0.000353432 11 8 0.000084756 0.000031314 -0.000057942 12 6 0.000082418 0.000013153 0.000085442 13 6 0.000073799 0.000019555 0.000073415 14 1 0.000003708 0.000003071 0.000003534 15 1 0.000007709 0.000001104 0.000008829 16 6 0.000119026 0.000008327 0.000139726 17 6 0.000087224 0.000008861 0.000106042 18 1 -0.000001308 0.000000822 0.000006269 19 1 0.000010532 -0.000000355 0.000011348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654892 RMS 0.000159055 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018504296 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.12676 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342826 -0.393547 1.959381 2 6 0 0.185273 0.783756 1.572403 3 6 0 1.193672 -1.658469 0.553101 4 6 0 0.173132 -1.651097 1.431868 5 1 0 -1.167495 -0.449363 2.670023 6 1 0 -0.299449 -2.569839 1.775753 7 1 0 1.586206 -2.590386 0.144056 8 1 0 -0.189571 1.730071 1.963725 9 16 0 -1.712935 0.370558 -1.174237 10 8 0 -1.173034 -0.739919 -1.848399 11 8 0 -2.808851 0.641688 -0.332941 12 6 0 1.834829 -0.417325 0.083731 13 6 0 2.857048 -0.474908 -0.786146 14 1 0 3.249092 -1.401560 -1.179617 15 1 0 3.370154 0.395415 -1.168080 16 6 0 1.299071 0.866129 0.611511 17 6 0 1.784771 2.063451 0.243007 18 1 0 2.598892 2.190484 -0.455213 19 1 0 1.405947 3.000621 0.621994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436899 2.832015 0.000000 4 C 1.458052 2.438935 1.346769 0.000000 5 H 1.090049 2.134323 3.393878 2.185056 0.000000 6 H 2.184456 3.394540 2.134217 1.088888 2.459602 7 H 3.441319 3.922706 1.090812 2.130142 4.306665 8 H 2.129145 1.090483 3.922426 3.441906 2.491009 9 S 3.504371 3.364218 3.943223 3.799489 3.968389 10 O 3.912596 3.983525 3.494600 3.660950 4.527758 11 O 3.522461 3.551802 4.700636 4.154952 3.591968 12 C 2.874163 2.525822 1.473713 2.470001 3.962813 13 C 4.217077 3.779599 2.441561 3.675107 5.304970 14 H 4.875580 4.662210 2.700568 4.042729 5.935710 15 H 4.918303 4.219541 3.452243 4.600967 6.002912 16 C 2.469689 1.473311 2.527472 2.877003 3.471590 17 C 3.675521 2.441989 3.781302 4.220028 4.573896 18 H 4.600129 3.451908 4.219690 4.919667 5.560716 19 H 4.045638 2.703297 4.664432 4.879980 4.766489 6 7 8 9 10 6 H 0.000000 7 H 2.493703 0.000000 8 H 4.305419 5.013076 0.000000 9 S 4.398445 4.624869 3.743757 0.000000 10 O 4.152858 3.873953 4.647616 1.406821 0.000000 11 O 4.588855 5.476345 3.649641 1.407950 2.623232 12 C 3.471512 2.188070 3.499126 3.845760 3.589489 13 C 4.573350 2.637340 4.658928 4.663707 4.176143 14 H 4.763531 2.435284 5.613565 5.268979 4.521088 15 H 5.561014 3.717416 4.925562 5.083154 4.732059 16 C 3.964416 3.499780 2.188820 3.536476 3.839512 17 C 5.306662 4.659122 2.640084 4.136232 4.580554 18 H 6.003188 4.923553 3.720049 4.735080 4.975506 19 H 5.938818 5.614292 2.441356 4.457702 5.171617 11 12 13 14 15 11 O 0.000000 12 C 4.781097 0.000000 13 C 5.792633 1.343478 0.000000 14 H 6.449061 2.136564 1.080371 0.000000 15 H 6.240050 2.141215 1.080099 1.801085 0.000000 16 C 4.221065 1.487562 2.485783 3.486135 2.770903 17 C 4.842984 2.486387 2.941462 4.021740 2.699435 18 H 5.626492 2.770364 2.698235 3.721599 2.079735 19 H 4.923514 3.486548 4.020927 5.101194 3.721501 16 17 18 19 16 C 0.000000 17 C 1.343608 0.000000 18 H 2.140409 1.080019 0.000000 19 H 2.137192 1.079549 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889039 0.7056938 0.6903272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5689127428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130524548540E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.33D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-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 0.000175297 -0.000009890 0.000188505 2 6 0.000188103 0.000000725 0.000206323 3 6 0.000044577 0.000014170 0.000043462 4 6 0.000098155 0.000013291 0.000094701 5 1 0.000020889 -0.000002168 0.000018409 6 1 0.000006603 0.000001949 0.000006122 7 1 -0.000002794 0.000006058 -0.000000152 8 1 0.000022862 -0.000003868 0.000021744 9 16 -0.000593185 -0.000027987 -0.000598572 10 8 -0.000408364 -0.000079922 -0.000330887 11 8 0.000090549 0.000027243 -0.000062002 12 6 0.000073982 0.000014677 0.000078446 13 6 0.000069508 0.000020309 0.000070182 14 1 0.000003192 0.000003363 0.000003294 15 1 0.000007517 0.000000746 0.000009033 16 6 0.000111875 0.000010160 0.000132997 17 6 0.000082852 0.000010644 0.000101201 18 1 -0.000001988 0.000000898 0.000006370 19 1 0.000010370 -0.000000398 0.000010824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598572 RMS 0.000147816 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019897790 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.42994 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333518 -0.393564 1.969687 2 6 0 0.195348 0.783765 1.583968 3 6 0 1.196069 -1.657616 0.555016 4 6 0 0.178133 -1.650629 1.436784 5 1 0 -1.155674 -0.449815 2.683145 6 1 0 -0.295436 -2.569380 1.779312 7 1 0 1.585489 -2.589149 0.142163 8 1 0 -0.176488 1.729747 1.978886 9 16 0 -1.723335 0.369449 -1.187329 10 8 0 -1.189429 -0.743477 -1.862042 11 8 0 -2.808214 0.643745 -0.333044 12 6 0 1.838781 -0.416480 0.087825 13 6 0 2.860799 -0.473775 -0.782311 14 1 0 3.251388 -1.400174 -1.177799 15 1 0 3.375365 0.396559 -1.162237 16 6 0 1.305204 0.866653 0.618592 17 6 0 1.789246 2.064166 0.248530 18 1 0 2.600220 2.191606 -0.453253 19 1 0 1.412014 3.001113 0.629665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436957 2.832053 0.000000 4 C 1.458076 2.438900 1.346758 0.000000 5 H 1.090013 2.134284 3.393879 2.185043 0.000000 6 H 2.184460 3.394496 2.134198 1.088896 2.459568 7 H 3.441370 3.922734 1.090802 2.130144 4.306660 8 H 2.129130 1.090461 3.922442 3.441885 2.491040 9 S 3.532779 3.396040 3.958241 3.818673 3.996749 10 O 3.941721 4.015602 3.516875 3.684481 4.554789 11 O 3.535915 3.565939 4.703104 4.161095 3.608900 12 C 2.874163 2.525847 1.473691 2.469933 3.962772 13 C 4.217059 3.779592 2.441567 3.675060 5.304905 14 H 4.875601 4.662223 2.700604 4.042730 5.935678 15 H 4.918237 4.219488 3.452235 4.600890 6.002802 16 C 2.469618 1.473297 2.527427 2.876880 3.471511 17 C 3.675452 2.441994 3.781198 4.219874 4.573840 18 H 4.600061 3.451912 4.219568 4.919504 5.560651 19 H 4.045537 2.703258 4.664328 4.879816 4.766414 6 7 8 9 10 6 H 0.000000 7 H 2.493698 0.000000 8 H 4.305400 5.013081 0.000000 9 S 4.413226 4.633483 3.777309 0.000000 10 O 4.170444 3.888896 4.679275 1.406733 0.000000 11 O 4.593503 5.475587 3.667478 1.407836 2.623487 12 C 3.471453 2.188058 3.499102 3.864243 3.616484 13 C 4.573324 2.637399 4.658845 4.678606 4.200346 14 H 4.763560 2.435401 5.613502 5.280106 4.540957 15 H 5.560961 3.717468 4.925414 5.098834 4.756758 16 C 3.964295 3.499730 2.188777 3.560985 3.869012 17 C 5.306500 4.658988 2.640091 4.155958 4.605419 18 H 6.003012 4.923395 3.720043 4.748922 4.996083 19 H 5.938641 5.614159 2.441333 4.478564 5.195966 11 12 13 14 15 11 O 0.000000 12 C 4.784952 0.000000 13 C 5.795550 1.343481 0.000000 14 H 6.450580 2.136566 1.080363 0.000000 15 H 6.243821 2.141209 1.080095 1.801073 0.000000 16 C 4.227943 1.487564 2.485790 3.486138 2.770903 17 C 4.846902 2.486340 2.941429 4.021682 2.699435 18 H 5.626854 2.770319 2.698229 3.721541 2.079832 19 H 4.928926 3.486497 4.020883 5.101132 3.721473 16 17 18 19 16 C 0.000000 17 C 1.343607 0.000000 18 H 2.140425 1.080009 0.000000 19 H 2.137159 1.079554 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842646 0.7008826 0.6853753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1884235046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131251850386E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.54D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164415 -0.000008233 0.000175358 2 6 0.000179147 0.000002459 0.000195701 3 6 0.000032678 0.000016614 0.000032885 4 6 0.000084575 0.000017202 0.000081788 5 1 0.000020235 -0.000002172 0.000016865 6 1 0.000005226 0.000002680 0.000004840 7 1 -0.000004301 0.000007325 -0.000000694 8 1 0.000022643 -0.000004615 0.000020447 9 16 -0.000541718 -0.000040944 -0.000542672 10 8 -0.000390074 -0.000079144 -0.000309422 11 8 0.000094250 0.000023797 -0.000065391 12 6 0.000066310 0.000015862 0.000071885 13 6 0.000065514 0.000020883 0.000066948 14 1 0.000002757 0.000003647 0.000003099 15 1 0.000007226 0.000000311 0.000009178 16 6 0.000104760 0.000011632 0.000125979 17 6 0.000078710 0.000012194 0.000096438 18 1 -0.000002526 0.000000971 0.000006504 19 1 0.000010174 -0.000000466 0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542672 RMS 0.000136766 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021362402 at pt 143 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.73312 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324209 -0.393445 1.980002 2 6 0 0.205618 0.783889 1.595739 3 6 0 1.197996 -1.656573 0.556475 4 6 0 0.182740 -1.649978 1.441316 5 1 0 -1.143727 -0.450144 2.696400 6 1 0 -0.292050 -2.568703 1.782244 7 1 0 1.583998 -2.587683 0.139501 8 1 0 -0.162921 1.729508 1.994542 9 16 0 -1.733443 0.368033 -1.200116 10 8 0 -1.206216 -0.747360 -1.875852 11 8 0 -2.807303 0.645816 -0.333304 12 6 0 1.842615 -0.415493 0.091833 13 6 0 2.864592 -0.472535 -0.778370 14 1 0 3.253595 -1.398672 -1.176007 15 1 0 3.380896 0.397772 -1.155981 16 6 0 1.311401 0.867310 0.625764 17 6 0 1.793811 2.065014 0.254195 18 1 0 2.601525 2.192871 -0.451249 19 1 0 1.418298 3.001729 0.637605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458099 2.438868 1.346748 0.000000 5 H 1.089978 2.134250 3.393880 2.185029 0.000000 6 H 2.184465 3.394455 2.134181 1.088905 2.459538 7 H 3.441420 3.922761 1.090793 2.130149 4.306656 8 H 2.129121 1.090441 3.922458 3.441869 2.491078 9 S 3.560749 3.427783 3.972150 3.836832 4.024923 10 O 3.971246 4.048449 3.538802 3.707765 4.582328 11 O 3.549254 3.580219 4.704798 4.166570 3.625978 12 C 2.874160 2.525868 1.473671 2.469866 3.962728 13 C 4.217028 3.779568 2.441577 3.675011 5.304824 14 H 4.875608 4.662222 2.700647 4.042732 5.935629 15 H 4.918152 4.219412 3.452231 4.600808 6.002668 16 C 2.469552 1.473285 2.527380 2.876758 3.471437 17 C 3.675383 2.442004 3.781082 4.219712 4.573786 18 H 4.599992 3.451921 4.219433 4.919329 5.560587 19 H 4.045438 2.703226 4.664214 4.879644 4.766344 6 7 8 9 10 6 H 0.000000 7 H 2.493696 0.000000 8 H 4.305387 5.013087 0.000000 9 S 4.426793 4.640715 3.811298 0.000000 10 O 4.187440 3.903041 4.712036 1.406658 0.000000 11 O 4.597300 5.473808 3.685921 1.407729 2.623713 12 C 3.471397 2.188050 3.499073 3.882169 3.643802 13 C 4.573298 2.637472 4.658741 4.693224 4.225101 14 H 4.763594 2.435542 5.613419 5.290782 4.561130 15 H 5.560907 3.717534 4.925237 5.114616 4.782378 16 C 3.964176 3.499676 2.188736 3.585274 3.899184 17 C 5.306325 4.658837 2.640109 4.175678 4.631060 18 H 6.002820 4.923214 3.720048 4.762644 5.017304 19 H 5.938451 5.614008 2.441327 4.499672 5.221227 11 12 13 14 15 11 O 0.000000 12 C 4.788409 0.000000 13 C 5.798205 1.343482 0.000000 14 H 6.451710 2.136568 1.080356 0.000000 15 H 6.247570 2.141203 1.080090 1.801061 0.000000 16 C 4.234690 1.487567 2.485795 3.486140 2.770901 17 C 4.850725 2.486295 2.941414 4.021637 2.699468 18 H 5.626963 2.770279 2.698259 3.721512 2.080011 19 H 4.934440 3.486448 4.020854 5.101082 3.721470 16 17 18 19 16 C 0.000000 17 C 1.343606 0.000000 18 H 2.140440 1.079999 0.000000 19 H 2.137127 1.079560 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797821 0.6961617 0.6804939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8140236491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131928002439E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000153237 -0.000006882 0.000161542 2 6 0.000169391 0.000003821 0.000184155 3 6 0.000022604 0.000018799 0.000023708 4 6 0.000072036 0.000020749 0.000069847 5 1 0.000019458 -0.000002204 0.000015229 6 1 0.000004016 0.000003423 0.000003687 7 1 -0.000005539 0.000008574 -0.000001010 8 1 0.000022250 -0.000005409 0.000018967 9 16 -0.000489831 -0.000053638 -0.000488105 10 8 -0.000373481 -0.000076605 -0.000288482 11 8 0.000095925 0.000020862 -0.000068005 12 6 0.000059355 0.000016724 0.000065721 13 6 0.000061781 0.000021283 0.000063706 14 1 0.000002390 0.000003919 0.000002938 15 1 0.000006845 -0.000000187 0.000009267 16 6 0.000097727 0.000012757 0.000118742 17 6 0.000074806 0.000013533 0.000091759 18 1 -0.000002920 0.000001042 0.000006658 19 1 0.000009950 -0.000000559 0.000009676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489831 RMS 0.000125976 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022918368 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.03629 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314934 -0.393190 1.990270 2 6 0 0.216053 0.784126 1.607665 3 6 0 1.199479 -1.655333 0.557495 4 6 0 0.186951 -1.649136 1.445446 5 1 0 -1.131716 -0.450352 2.709698 6 1 0 -0.289291 -2.567800 1.784539 7 1 0 1.581784 -2.585976 0.136121 8 1 0 -0.148923 1.729349 2.010616 9 16 0 -1.743210 0.366293 -1.212535 10 8 0 -1.223479 -0.751568 -1.889867 11 8 0 -2.806141 0.647912 -0.333735 12 6 0 1.846346 -0.414360 0.095759 13 6 0 2.868441 -0.471183 -0.774320 14 1 0 3.255740 -1.397050 -1.174225 15 1 0 3.386755 0.399055 -1.149318 16 6 0 1.317664 0.868103 0.633016 17 6 0 1.798487 2.065998 0.260015 18 1 0 2.602852 2.194283 -0.449152 19 1 0 1.424809 3.002472 0.645820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832127 0.000000 4 C 1.458123 2.438837 1.346739 0.000000 5 H 1.089944 2.134220 3.393881 2.185017 0.000000 6 H 2.184471 3.394417 2.134167 1.088914 2.459509 7 H 3.441470 3.922786 1.090784 2.130155 4.306654 8 H 2.129118 1.090423 3.922476 3.441858 2.491123 9 S 3.588139 3.459309 3.984896 3.853873 4.052745 10 O 4.001168 4.082075 3.560491 3.730851 4.610330 11 O 3.562444 3.594614 4.705765 4.171393 3.643126 12 C 2.874152 2.525883 1.473652 2.469801 3.962679 13 C 4.216979 3.779526 2.441593 3.674959 5.304722 14 H 4.875600 4.662203 2.700699 4.042733 5.935560 15 H 4.918044 4.219311 3.452231 4.600720 6.002506 16 C 2.469488 1.473275 2.527331 2.876638 3.471368 17 C 3.675314 2.442018 3.780953 4.219539 4.573735 18 H 4.599920 3.451933 4.219281 4.919140 5.560524 19 H 4.045339 2.703201 4.664089 4.879462 4.766279 6 7 8 9 10 6 H 0.000000 7 H 2.493698 0.000000 8 H 4.305381 5.013093 0.000000 9 S 4.439058 4.646542 3.845565 0.000000 10 O 4.203886 3.916527 4.745881 1.406596 0.000000 11 O 4.600264 5.471078 3.704902 1.407630 2.623912 12 C 3.471343 2.188044 3.499037 3.899483 3.671546 13 C 4.573273 2.637563 4.658615 4.707518 4.250514 14 H 4.763631 2.435710 5.613315 5.300976 4.581724 15 H 5.560850 3.717618 4.925026 5.130458 4.809012 16 C 3.964056 3.499618 2.188698 3.609268 3.930099 17 C 5.306135 4.658666 2.640140 4.195356 4.657569 18 H 6.002607 4.923007 3.720065 4.776248 5.039296 19 H 5.938245 5.613839 2.441341 4.520980 5.247471 11 12 13 14 15 11 O 0.000000 12 C 4.791506 0.000000 13 C 5.800636 1.343482 0.000000 14 H 6.452496 2.136570 1.080349 0.000000 15 H 6.251325 2.141196 1.080086 1.801049 0.000000 16 C 4.241328 1.487569 2.485798 3.486141 2.770895 17 C 4.854493 2.486251 2.941418 4.021608 2.699540 18 H 5.626881 2.770243 2.698329 3.721514 2.080284 19 H 4.940083 3.486402 4.020840 5.101046 3.721496 16 17 18 19 16 C 0.000000 17 C 1.343604 0.000000 18 H 2.140455 1.079990 0.000000 19 H 2.137095 1.079567 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754750 0.6915273 0.6756857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4457319594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132554414544E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000141901 -0.000005776 0.000147280 2 6 0.000159011 0.000004822 0.000171979 3 6 0.000014208 0.000020743 0.000015754 4 6 0.000060484 0.000023934 0.000058858 5 1 0.000018565 -0.000002250 0.000013544 6 1 0.000002959 0.000004172 0.000002648 7 1 -0.000006523 0.000009784 -0.000001144 8 1 0.000021708 -0.000006231 0.000017357 9 16 -0.000438060 -0.000066172 -0.000435876 10 8 -0.000358338 -0.000072218 -0.000267564 11 8 0.000095742 0.000018303 -0.000069772 12 6 0.000053064 0.000017280 0.000059927 13 6 0.000058276 0.000021526 0.000060453 14 1 0.000002078 0.000004179 0.000002800 15 1 0.000006388 -0.000000746 0.000009317 16 6 0.000090868 0.000013550 0.000111389 17 6 0.000071134 0.000014660 0.000087173 18 1 -0.000003175 0.000001112 0.000006799 19 1 0.000009709 -0.000000671 0.000009078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438060 RMS 0.000115547 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024616199 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.33947 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305731 -0.392798 2.000432 2 6 0 0.226620 0.784476 1.619695 3 6 0 1.200538 -1.653887 0.558086 4 6 0 0.190759 -1.648097 1.449153 5 1 0 -1.119706 -0.450443 2.722948 6 1 0 -0.287160 -2.566664 1.786177 7 1 0 1.578898 -2.584017 0.132066 8 1 0 -0.134545 1.729264 2.027033 9 16 0 -1.752588 0.364216 -1.224528 10 8 0 -1.241289 -0.756104 -1.904107 11 8 0 -2.804752 0.650045 -0.334350 12 6 0 1.849989 -0.413076 0.099607 13 6 0 2.872363 -0.469718 -0.770156 14 1 0 3.257848 -1.395305 -1.172438 15 1 0 3.392947 0.400406 -1.142252 16 6 0 1.323994 0.869034 0.640341 17 6 0 1.803295 2.067119 0.266008 18 1 0 2.604251 2.195846 -0.446912 19 1 0 1.431562 3.003342 0.654316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437120 2.832163 0.000000 4 C 1.458145 2.438808 1.346732 0.000000 5 H 1.089912 2.134195 3.393882 2.185005 0.000000 6 H 2.184478 3.394382 2.134154 1.088925 2.459484 7 H 3.441520 3.922811 1.090776 2.130163 4.306654 8 H 2.129121 1.090407 3.922494 3.441851 2.491177 9 S 3.614807 3.490485 3.996424 3.869699 4.080045 10 O 4.031462 4.116471 3.582029 3.753767 4.638734 11 O 3.575449 3.609097 4.706048 4.175575 3.660263 12 C 2.874139 2.525891 1.473636 2.469736 3.962626 13 C 4.216912 3.779463 2.441614 3.674902 5.304597 14 H 4.875574 4.662166 2.700760 4.042731 5.935467 15 H 4.917911 4.219181 3.452235 4.600625 6.002312 16 C 2.469427 1.473267 2.527278 2.876516 3.471303 17 C 3.675243 2.442037 3.780809 4.219353 4.573687 18 H 4.599844 3.451950 4.219109 4.918934 5.560460 19 H 4.045241 2.703184 4.663949 4.879267 4.766218 6 7 8 9 10 6 H 0.000000 7 H 2.493704 0.000000 8 H 4.305380 5.013101 0.000000 9 S 4.449930 4.650938 3.879957 0.000000 10 O 4.219797 3.929469 4.780774 1.406546 0.000000 11 O 4.602404 5.467457 3.724359 1.407538 2.624082 12 C 3.471292 2.188042 3.498995 3.916131 3.699803 13 C 4.573249 2.637672 4.658463 4.721448 4.276680 14 H 4.763672 2.435907 5.613187 5.310658 4.602841 15 H 5.560790 3.717720 4.924777 5.146320 4.836742 16 C 3.963934 3.499554 2.188664 3.632896 3.961813 17 C 5.305927 4.658473 2.640185 4.214959 4.685028 18 H 6.002371 4.922770 3.720095 4.789739 5.062174 19 H 5.938020 5.613648 2.441376 4.542450 5.274760 11 12 13 14 15 11 O 0.000000 12 C 4.794284 0.000000 13 C 5.802880 1.343482 0.000000 14 H 6.452980 2.136572 1.080343 0.000000 15 H 6.255117 2.141188 1.080083 1.801038 0.000000 16 C 4.247884 1.487572 2.485800 3.486142 2.770887 17 C 4.858253 2.486210 2.941443 4.021596 2.699653 18 H 5.626676 2.770212 2.698445 3.721551 2.080660 19 H 4.945889 3.486359 4.020843 5.101024 3.721554 16 17 18 19 16 C 0.000000 17 C 1.343601 0.000000 18 H 2.140469 1.079980 0.000000 19 H 2.137063 1.079575 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713631 0.6869771 0.6709539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0836830414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133132802411E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 0.000130568 -0.000004850 0.000132828 2 6 0.000148231 0.000005470 0.000159473 3 6 0.000007332 0.000022462 0.000008866 4 6 0.000049871 0.000026758 0.000048782 5 1 0.000017571 -0.000002308 0.000011852 6 1 0.000002054 0.000004929 0.000001718 7 1 -0.000007270 0.000010933 -0.000001131 8 1 0.000021033 -0.000007075 0.000015661 9 16 -0.000387043 -0.000078708 -0.000386917 10 8 -0.000344412 -0.000065920 -0.000246300 11 8 0.000093910 0.000016072 -0.000070654 12 6 0.000047407 0.000017549 0.000054488 13 6 0.000054967 0.000021617 0.000057204 14 1 0.000001823 0.000004424 0.000002683 15 1 0.000005852 -0.000001355 0.000009322 16 6 0.000084224 0.000014027 0.000104005 17 6 0.000067725 0.000015598 0.000082726 18 1 -0.000003291 0.000001182 0.000006926 19 1 0.000009447 -0.000000804 0.000008469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387043 RMS 0.000105598 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026540773 at pt 286 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.64264 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296641 -0.392267 2.010426 2 6 0 0.237287 0.784938 1.631779 3 6 0 1.201193 -1.652227 0.558256 4 6 0 0.194156 -1.646855 1.452411 5 1 0 -1.107767 -0.450417 2.736053 6 1 0 -0.285667 -2.565284 1.787136 7 1 0 1.575389 -2.581794 0.127375 8 1 0 -0.119841 1.729248 2.043720 9 16 0 -1.761533 0.361787 -1.236040 10 8 0 -1.259708 -0.760970 -1.918576 11 8 0 -2.803159 0.652223 -0.335160 12 6 0 1.853558 -0.411637 0.103377 13 6 0 2.876370 -0.468137 -0.765876 14 1 0 3.259940 -1.393431 -1.170638 15 1 0 3.399477 0.401825 -1.134790 16 6 0 1.330395 0.870104 0.647727 17 6 0 1.808262 2.068382 0.272193 18 1 0 2.605778 2.197566 -0.444478 19 1 0 1.438572 3.004341 0.663104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437172 2.832197 0.000000 4 C 1.458168 2.438780 1.346725 0.000000 5 H 1.089881 2.134173 3.393883 2.184995 0.000000 6 H 2.184486 3.394348 2.134144 1.088936 2.459462 7 H 3.441571 3.922834 1.090768 2.130173 4.306657 8 H 2.129130 1.090394 3.922513 3.441848 2.491238 9 S 3.640611 3.521182 4.006682 3.884216 4.106654 10 O 4.062080 4.151607 3.603480 3.776515 4.667451 11 O 3.588226 3.623641 4.705690 4.179122 3.677298 12 C 2.874120 2.525892 1.473621 2.469670 3.962566 13 C 4.216825 3.779378 2.441641 3.674840 5.304447 14 H 4.875528 4.662109 2.700831 4.042727 5.935349 15 H 4.917750 4.219020 3.452244 4.600521 6.002083 16 C 2.469368 1.473260 2.527222 2.876394 3.471241 17 C 3.675169 2.442062 3.780648 4.219152 4.573640 18 H 4.599764 3.451972 4.218915 4.918708 5.560396 19 H 4.045143 2.703177 4.663793 4.879057 4.766163 6 7 8 9 10 6 H 0.000000 7 H 2.493714 0.000000 8 H 4.305385 5.013110 0.000000 9 S 4.459318 4.653882 3.914324 0.000000 10 O 4.235163 3.941965 4.816666 1.406508 0.000000 11 O 4.603722 5.463010 3.744229 1.407452 2.624226 12 C 3.471242 2.188044 3.498946 3.932061 3.728639 13 C 4.573223 2.637801 4.658284 4.734973 4.303674 14 H 4.763716 2.436135 5.613033 5.319799 4.624569 15 H 5.560726 3.717842 4.924488 5.162159 4.865637 16 C 3.963811 3.499484 2.188632 3.656089 3.994364 17 C 5.305700 4.658255 2.640246 4.234462 4.713506 18 H 6.002107 4.922500 3.720141 4.803131 5.086047 19 H 5.937774 5.613433 2.441436 4.564045 5.303145 11 12 13 14 15 11 O 0.000000 12 C 4.796783 0.000000 13 C 5.804978 1.343480 0.000000 14 H 6.453208 2.136573 1.080337 0.000000 15 H 6.258978 2.141179 1.080081 1.801028 0.000000 16 C 4.254387 1.487574 2.485800 3.486142 2.770876 17 C 4.862056 2.486171 2.941491 4.021602 2.699811 18 H 5.626423 2.770185 2.698609 3.721626 2.081147 19 H 4.951895 3.486318 4.020864 5.101019 3.721648 16 17 18 19 16 C 0.000000 17 C 1.343597 0.000000 18 H 2.140483 1.079971 0.000000 19 H 2.137032 1.079584 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674670 0.6825097 0.6663026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7281321781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133665222770E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 0.000119407 -0.000004056 0.000118429 2 6 0.000137215 0.000005780 0.000146910 3 6 0.000001841 0.000023965 0.000002903 4 6 0.000040181 0.000029224 0.000039637 5 1 0.000016494 -0.000002368 0.000010195 6 1 0.000001287 0.000005693 0.000000881 7 1 -0.000007807 0.000012006 -0.000001017 8 1 0.000020250 -0.000007922 0.000013926 9 16 -0.000337524 -0.000091340 -0.000342096 10 8 -0.000331446 -0.000057673 -0.000224391 11 8 0.000090707 0.000014078 -0.000070639 12 6 0.000042336 0.000017552 0.000049393 13 6 0.000051836 0.000021575 0.000053971 14 1 0.000001608 0.000004656 0.000002579 15 1 0.000005255 -0.000002014 0.000009299 16 6 0.000077886 0.000014203 0.000096697 17 6 0.000064569 0.000016340 0.000078440 18 1 -0.000003280 0.000001256 0.000007004 19 1 0.000009184 -0.000000954 0.000007878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342096 RMS 0.000096252 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028847624 at pt 286 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.94580 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287709 -0.391597 2.020189 2 6 0 0.248020 0.785509 1.643865 3 6 0 1.201463 -1.650345 0.558007 4 6 0 0.197129 -1.645403 1.455191 5 1 0 -1.095970 -0.450276 2.748917 6 1 0 -0.284820 -2.563650 1.787387 7 1 0 1.571302 -2.579295 0.122081 8 1 0 -0.104865 1.729297 2.060602 9 16 0 -1.770008 0.358993 -1.247026 10 8 0 -1.278778 -0.766164 -1.933252 11 8 0 -2.801388 0.654451 -0.336169 12 6 0 1.857065 -0.410039 0.107069 13 6 0 2.880477 -0.466438 -0.761480 14 1 0 3.262038 -1.391427 -1.168816 15 1 0 3.406352 0.403312 -1.126939 16 6 0 1.336871 0.871316 0.655166 17 6 0 1.813416 2.069786 0.278588 18 1 0 2.607489 2.199445 -0.441797 19 1 0 1.445860 3.005467 0.672197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832230 0.000000 4 C 1.458191 2.438754 1.346718 0.000000 5 H 1.089851 2.134155 3.393885 2.184985 0.000000 6 H 2.184496 3.394317 2.134136 1.088948 2.459442 7 H 3.441621 3.922857 1.090761 2.130185 4.306661 8 H 2.129145 1.090382 3.922533 3.441849 2.491306 9 S 3.665418 3.551282 4.015622 3.897333 4.132409 10 O 4.092948 4.187430 3.624879 3.799067 4.696373 11 O 3.600726 3.638214 4.704727 4.182034 3.694134 12 C 2.874095 2.525887 1.473607 2.469605 3.962499 13 C 4.216715 3.779270 2.441673 3.674771 5.304270 14 H 4.875461 4.662031 2.700912 4.042720 5.935203 15 H 4.917559 4.218826 3.452258 4.600407 6.001815 16 C 2.469311 1.473256 2.527162 2.876269 3.471183 17 C 3.675093 2.442091 3.780468 4.218934 4.573594 18 H 4.599679 3.451998 4.218696 4.918460 5.560332 19 H 4.045045 2.703178 4.663620 4.878832 4.766113 6 7 8 9 10 6 H 0.000000 7 H 2.493728 0.000000 8 H 4.305395 5.013119 0.000000 9 S 4.467134 4.655355 3.948523 0.000000 10 O 4.249949 3.954085 4.853480 1.406482 0.000000 11 O 4.604213 5.457795 3.764444 1.407374 2.624341 12 C 3.471193 2.188048 3.498888 3.947231 3.758091 13 C 4.573196 2.637950 4.658075 4.748062 4.331545 14 H 4.763764 2.436398 5.612851 5.328374 4.646970 15 H 5.560658 3.717983 4.924155 5.177943 4.895739 16 C 3.963685 3.499407 2.188603 3.678791 4.027762 17 C 5.305450 4.658011 2.640323 4.253849 4.743049 18 H 6.001815 4.922194 3.720202 4.816444 5.111003 19 H 5.937505 5.613192 2.441521 4.585744 5.332656 11 12 13 14 15 11 O 0.000000 12 C 4.799040 0.000000 13 C 5.806967 1.343476 0.000000 14 H 6.453221 2.136575 1.080332 0.000000 15 H 6.262941 2.141169 1.080079 1.801018 0.000000 16 C 4.260864 1.487576 2.485798 3.486142 2.770863 17 C 4.865955 2.486133 2.941563 4.021627 2.700016 18 H 5.626199 2.770161 2.698824 3.721740 2.081753 19 H 4.958145 3.486279 4.020905 5.101030 3.721778 16 17 18 19 16 C 0.000000 17 C 1.343591 0.000000 18 H 2.140497 1.079962 0.000000 19 H 2.137001 1.079595 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638085 0.6781251 0.6617363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3794708318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154041733E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-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 0.000108574 -0.000003335 0.000104307 2 6 0.000126162 0.000005747 0.000134545 3 6 -0.000002404 0.000025281 -0.000002259 4 6 0.000031376 0.000031337 0.000031397 5 1 0.000015349 -0.000002422 0.000008610 6 1 0.000000661 0.000006460 0.000000136 7 1 -0.000008144 0.000012991 -0.000000823 8 1 0.000019383 -0.000008762 0.000012199 9 16 -0.000290330 -0.000104142 -0.000302005 10 8 -0.000319163 -0.000047525 -0.000201678 11 8 0.000086489 0.000012296 -0.000069814 12 6 0.000037811 0.000017295 0.000044638 13 6 0.000048858 0.000021410 0.000050770 14 1 0.000001428 0.000004875 0.000002482 15 1 0.000004598 -0.000002715 0.000009252 16 6 0.000071893 0.000014100 0.000089547 17 6 0.000061690 0.000016902 0.000074362 18 1 -0.000003144 0.000001331 0.000007039 19 1 0.000008914 -0.000001124 0.000007296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319163 RMS 0.000087627 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031791157 at pt 286 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 14.24896 # 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 -0.278977 -0.390786 2.029656 2 6 0 0.258784 0.786189 1.655900 3 6 0 1.201366 -1.648233 0.557342 4 6 0 0.199668 -1.643734 1.457462 5 1 0 -1.084394 -0.450019 2.761440 6 1 0 -0.284631 -2.561754 1.786898 7 1 0 1.566685 -2.576508 0.116215 8 1 0 -0.089674 1.729405 2.077605 9 16 0 -1.777984 0.355822 -1.257451 10 8 0 -1.298521 -0.771686 -1.948093 11 8 0 -2.799464 0.656737 -0.337378 12 6 0 1.860523 -0.408279 0.110678 13 6 0 2.884694 -0.464620 -0.756972 14 1 0 3.264159 -1.389289 -1.166972 15 1 0 3.413574 0.404862 -1.118709 16 6 0 1.343425 0.872669 0.662648 17 6 0 1.818788 2.071332 0.285215 18 1 0 2.609448 2.201483 -0.438813 19 1 0 1.453453 3.006720 0.681610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459426 7 H 3.441672 3.922878 1.090754 2.130199 4.306668 8 H 2.129165 1.090373 3.922553 3.441854 2.491382 9 S 3.689108 3.580678 4.023213 3.908975 4.157154 10 O 4.123959 4.223854 3.646228 3.821367 4.725359 11 O 3.612894 3.652779 4.703196 4.184305 3.710666 12 C 2.874064 2.525873 1.473596 2.469538 3.962426 13 C 4.216582 3.779138 2.441712 3.674697 5.304064 14 H 4.875372 4.661930 2.701004 4.042710 5.935028 15 H 4.917336 4.218598 3.452277 4.600282 6.001508 16 C 2.469254 1.473253 2.527096 2.876142 3.471129 17 C 3.675012 2.442127 3.780268 4.218699 4.573551 18 H 4.599587 3.452029 4.218452 4.918190 5.560266 19 H 4.044946 2.703189 4.663430 4.878590 4.766068 6 7 8 9 10 6 H 0.000000 7 H 2.493746 0.000000 8 H 4.305411 5.013129 0.000000 9 S 4.473300 4.655355 3.982426 0.000000 10 O 4.264091 3.965874 4.891115 1.406466 0.000000 11 O 4.603870 5.451869 3.784932 1.407304 2.624429 12 C 3.471146 2.188056 3.498823 3.961611 3.788161 13 C 4.573168 2.638120 4.657836 4.760690 4.360315 14 H 4.763815 2.436694 5.612640 5.336367 4.670078 15 H 5.560583 3.718146 4.923777 5.193644 4.927067 16 C 3.963554 3.499322 2.188578 3.700960 4.061988 17 C 5.305177 4.657739 2.640417 4.273121 4.773681 18 H 6.001492 4.921851 3.720279 4.829720 5.137109 19 H 5.937213 5.612925 2.441634 4.607538 5.363306 11 12 13 14 15 11 O 0.000000 12 C 4.801093 0.000000 13 C 5.808885 1.343472 0.000000 14 H 6.453059 2.136578 1.080327 0.000000 15 H 6.267038 2.141158 1.080077 1.801009 0.000000 16 C 4.267342 1.487578 2.485794 3.486141 2.770847 17 C 4.870005 2.486096 2.941659 4.021671 2.700271 18 H 5.626087 2.770142 2.699091 3.721896 2.082480 19 H 4.964681 3.486242 4.020966 5.101059 3.721947 16 17 18 19 16 C 0.000000 17 C 1.343584 0.000000 18 H 2.140509 1.079953 0.000000 19 H 2.136970 1.079607 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604093 0.6738237 0.6572589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0381957107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_ts_pm6_IRC.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134601854211E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098207 -0.000002641 0.000090660 2 6 0.000115205 0.000005381 0.000122577 3 6 -0.000005534 0.000026420 -0.000006721 4 6 0.000023447 0.000033101 0.000024064 5 1 0.000014155 -0.000002463 0.000007130 6 1 0.000000168 0.000007230 -0.000000527 7 1 -0.000008307 0.000013875 -0.000000586 8 1 0.000018446 -0.000009581 0.000010512 9 16 -0.000246278 -0.000116965 -0.000266934 10 8 -0.000307243 -0.000035711 -0.000178176 11 8 0.000081621 0.000010670 -0.000068309 12 6 0.000033786 0.000016806 0.000040209 13 6 0.000046020 0.000021131 0.000047621 14 1 0.000001276 0.000005082 0.000002388 15 1 0.000003892 -0.000003451 0.000009188 16 6 0.000066305 0.000013739 0.000082627 17 6 0.000059076 0.000017279 0.000070519 18 1 -0.000002890 0.000001410 0.000007015 19 1 0.000008649 -0.000001314 0.000006742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307243 RMS 0.000079817 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035677348 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 14.55212 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55212 2 -0.01986 -14.24896 3 -0.01981 -13.94580 4 -0.01975 -13.64264 5 -0.01970 -13.33947 6 -0.01963 -13.03629 7 -0.01957 -12.73312 8 -0.01949 -12.42994 9 -0.01942 -12.12676 10 -0.01933 -11.82358 11 -0.01924 -11.52040 12 -0.01915 -11.21723 13 -0.01905 -10.91405 14 -0.01894 -10.61088 15 -0.01883 -10.30771 16 -0.01871 -10.00454 17 -0.01858 -9.70137 18 -0.01844 -9.39819 19 -0.01829 -9.09501 20 -0.01812 -8.79183 21 -0.01795 -8.48865 22 -0.01775 -8.18546 23 -0.01754 -7.88227 24 -0.01732 -7.57909 25 -0.01707 -7.27590 26 -0.01680 -6.97272 27 -0.01650 -6.66954 28 -0.01618 -6.36637 29 -0.01582 -6.06320 30 -0.01544 -5.76004 31 -0.01501 -5.45688 32 -0.01455 -5.15372 33 -0.01405 -4.85055 34 -0.01349 -4.54738 35 -0.01289 -4.24421 36 -0.01222 -3.94103 37 -0.01150 -3.63784 38 -0.01071 -3.33465 39 -0.00985 -3.03146 40 -0.00892 -2.72826 41 -0.00791 -2.42507 42 -0.00683 -2.12189 43 -0.00570 -1.81871 44 -0.00451 -1.51555 45 -0.00331 -1.21240 46 -0.00214 -0.90928 47 -0.00109 -0.60617 48 -0.00032 -0.30309 49 0.00000 0.00000 50 -0.00040 0.30315 51 -0.00175 0.60627 52 -0.00420 0.90942 53 -0.00770 1.21259 54 -0.01200 1.51576 55 -0.01676 1.81891 56 -0.02153 2.12199 57 -0.02594 2.42490 58 -0.02967 2.72744 59 -0.03263 3.02951 60 -0.03488 3.33150 61 -0.03653 3.63321 62 -0.03769 3.93436 63 -0.03852 4.23595 64 -0.03913 4.53797 65 -0.03957 4.83981 66 -0.03988 5.14146 67 -0.04011 5.44331 68 -0.04028 5.74559 69 -0.04040 6.04825 70 -0.04048 6.35084 71 -0.04052 6.64988 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278977 -0.390786 2.029656 2 6 0 0.258784 0.786189 1.655900 3 6 0 1.201366 -1.648233 0.557342 4 6 0 0.199668 -1.643734 1.457462 5 1 0 -1.084394 -0.450019 2.761440 6 1 0 -0.284631 -2.561754 1.786898 7 1 0 1.566685 -2.576508 0.116215 8 1 0 -0.089674 1.729405 2.077605 9 16 0 -1.777984 0.355822 -1.257451 10 8 0 -1.298521 -0.771686 -1.948093 11 8 0 -2.799464 0.656737 -0.337378 12 6 0 1.860523 -0.408279 0.110678 13 6 0 2.884694 -0.464620 -0.756972 14 1 0 3.264159 -1.389289 -1.166972 15 1 0 3.413574 0.404862 -1.118709 16 6 0 1.343425 0.872669 0.662648 17 6 0 1.818788 2.071332 0.285215 18 1 0 2.609448 2.201483 -0.438813 19 1 0 1.453453 3.006720 0.681610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459426 7 H 3.441672 3.922878 1.090754 2.130199 4.306668 8 H 2.129165 1.090373 3.922553 3.441854 2.491382 9 S 3.689108 3.580678 4.023213 3.908975 4.157154 10 O 4.123959 4.223854 3.646228 3.821367 4.725359 11 O 3.612894 3.652779 4.703196 4.184305 3.710666 12 C 2.874064 2.525873 1.473596 2.469538 3.962426 13 C 4.216582 3.779138 2.441712 3.674697 5.304064 14 H 4.875372 4.661930 2.701004 4.042710 5.935028 15 H 4.917336 4.218598 3.452277 4.600282 6.001508 16 C 2.469254 1.473253 2.527096 2.876142 3.471129 17 C 3.675012 2.442127 3.780268 4.218699 4.573551 18 H 4.599587 3.452029 4.218452 4.918190 5.560266 19 H 4.044946 2.703189 4.663430 4.878590 4.766068 6 7 8 9 10 6 H 0.000000 7 H 2.493746 0.000000 8 H 4.305411 5.013129 0.000000 9 S 4.473300 4.655355 3.982426 0.000000 10 O 4.264091 3.965874 4.891115 1.406466 0.000000 11 O 4.603870 5.451869 3.784932 1.407304 2.624429 12 C 3.471146 2.188056 3.498823 3.961611 3.788161 13 C 4.573168 2.638120 4.657836 4.760690 4.360315 14 H 4.763815 2.436694 5.612640 5.336367 4.670078 15 H 5.560583 3.718146 4.923777 5.193644 4.927067 16 C 3.963554 3.499322 2.188578 3.700960 4.061988 17 C 5.305177 4.657739 2.640417 4.273121 4.773681 18 H 6.001492 4.921851 3.720279 4.829720 5.137109 19 H 5.937213 5.612925 2.441634 4.607538 5.363306 11 12 13 14 15 11 O 0.000000 12 C 4.801093 0.000000 13 C 5.808885 1.343472 0.000000 14 H 6.453059 2.136578 1.080327 0.000000 15 H 6.267038 2.141158 1.080077 1.801009 0.000000 16 C 4.267342 1.487578 2.485794 3.486141 2.770847 17 C 4.870005 2.486096 2.941659 4.021671 2.700271 18 H 5.626087 2.770142 2.699091 3.721896 2.082480 19 H 4.964681 3.486242 4.020966 5.101059 3.721947 16 17 18 19 16 C 0.000000 17 C 1.343584 0.000000 18 H 2.140509 1.079953 0.000000 19 H 2.136970 1.079607 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604093 0.6738237 0.6572589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02936 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150291 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848654 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844235 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.855457 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.568623 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.576791 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954156 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.349396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.939056 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842379 Mulliken charges: 1 1 C -0.122175 2 C -0.195166 3 C -0.150291 4 C -0.157362 5 H 0.150763 6 H 0.151346 7 H 0.153655 8 H 0.155765 9 S 1.144543 10 O -0.568623 11 O -0.576791 12 C 0.045844 13 C -0.349396 14 H 0.158216 15 H 0.156986 16 C 0.060944 17 C -0.374979 18 H 0.159097 19 H 0.157621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028589 2 C -0.039401 3 C 0.003364 4 C -0.006015 9 S 1.144543 10 O -0.568623 11 O -0.576791 12 C 0.045844 13 C -0.034193 16 C 0.060944 17 C -0.058260 APT charges: 1 1 C -0.122175 2 C -0.195166 3 C -0.150291 4 C -0.157362 5 H 0.150763 6 H 0.151346 7 H 0.153655 8 H 0.155765 9 S 1.144543 10 O -0.568623 11 O -0.576791 12 C 0.045844 13 C -0.349396 14 H 0.158216 15 H 0.156986 16 C 0.060944 17 C -0.374979 18 H 0.159097 19 H 0.157621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028589 2 C -0.039401 3 C 0.003364 4 C -0.006015 9 S 1.144543 10 O -0.568623 11 O -0.576791 12 C 0.045844 13 C -0.034193 16 C 0.060944 17 C -0.058260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0533 Y= 0.8418 Z= -0.3463 Tot= 1.3922 N-N= 3.270381957107D+02 E-N=-5.827083884756D+02 KE=-3.416343725146D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.868 -4.323 93.113 -49.891 11.142 61.116 This type of calculation cannot be archived. MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:44:59 2018.